# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_mf-44-2_a
_database_code_depnum_ccdc_archive 'CCDC 2280002'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N3 Pd S, B F4, C H Cl3'
_chemical_formula_sum            'C45 H29 B Cl3 F4 N3 Pd S'
_chemical_formula_weight         943.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B -0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0039 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.5412 2.5849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0447 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0558 0.0533 '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                   9.276(8)
_cell_length_b                   14.42(2)
_cell_length_c                   15.664(13)
_cell_angle_alpha                112.75(4)
_cell_angle_beta                 91.73(3)
_cell_angle_gamma                91.28(3)
_cell_volume                     1930(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    52135
_cell_measurement_theta_min      0.823
_cell_measurement_theta_max      15.608

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.41440
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            52135
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.823
_diffrn_reflns_theta_max         15.608
_diffrn_reflns_theta_full        14.397
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8737
_reflns_number_gt                7097
_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+1.8675P] 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         8737
_refine_ls_number_parameters     593
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.7165(3) 0.54057(15) 0.58201(14) 0.0433(6) Uani 0.423(3) 1 d . . P A 3
S2 S 0.9184(6) 0.6546(3) 0.4815(3) 0.0461(13) Uani 0.208(3) 1 d . . P A 5
S3 S 0.6167(5) 0.5916(3) 0.3553(3) 0.0402(12) Uani 0.206(3) 1 d . . P A 7
S4 S 0.7107(8) 0.3851(4) 0.3651(4) 0.0457(17) Uani 0.163(3) 1 d . . P A 1
N1 N 0.8064(7) 0.5187(4) 0.5622(4) 0.0485(12) Uani 0.577(3) 1 d . . P A 4
N2 N 0.8358(5) 0.6828(3) 0.4987(3) 0.0424(8) Uani 0.792(3) 1 d . . P A 6
N3 N 0.6938(5) 0.5607(3) 0.3218(3) 0.0453(9) Uani 0.794(3) 1 d . . P A 8
N4 N 0.6235(5) 0.4058(3) 0.3958(3) 0.0469(8) Uani 0.837(3) 1 d . . P A 2
F1 F 0.5503(3) 0.97416(19) 0.8736(2) 0.0863(8) Uani 1 1 d . . . . .
F2 F 0.6633(8) 1.1014(3) 0.8448(5) 0.080(3) Uani 0.566(10) 1 d . . P B 9
F3 F 0.7378(8) 0.9433(6) 0.7865(8) 0.114(4) Uani 0.566(10) 1 d . . P B 9
F4 F 0.5305(8) 0.9806(5) 0.7365(5) 0.107(3) Uani 0.566(10) 1 d . . P B 9
F5 F 0.7604(11) 1.0547(12) 0.8715(6) 0.145(6) Uani 0.434(10) 1 d . . P B 10
F6 F 0.5686(15) 1.0844(11) 0.8087(10) 0.145(7) Uani 0.434(10) 1 d . . P B 10
F7 F 0.6777(14) 0.9441(6) 0.7349(7) 0.101(5) Uani 0.434(10) 1 d . . P B 10
C1 C 0.8642(5) 0.4372(3) 0.6579(3) 0.0591(10) Uani 1 1 d . . . . .
H1 H 0.8802 0.3858 0.6805 0.071 Uiso 1 1 calc R U . . .
C2 C 0.9261(4) 0.5333(3) 0.6957(3) 0.0579(9) Uani 1 1 d . . . . .
H2 H 0.9903 0.5574 0.7487 0.069 Uiso 1 1 calc R U . . .
C3 C 0.8815(5) 0.5910(3) 0.6451(3) 0.0627(11) Uani 1 1 d . . . . .
C4 C 0.9235(4) 0.6899(3) 0.6576(3) 0.0532(9) Uani 1 1 d . . . . .
C5 C 1.0031(4) 0.7558(3) 0.7466(3) 0.0520(8) Uani 1 1 d . . . . .
C6 C 0.9366(4) 0.7850(3) 0.8314(3) 0.0541(9) Uani 1 1 d . . . . .
H6 H 0.8428 0.7588 0.8343 0.065 Uiso 1 1 calc R U . . .
C7 C 1.0085(5) 0.8531(3) 0.9122(3) 0.0618(10) Uani 1 1 d . . . . .
H7 H 0.9624 0.8744 0.9696 0.074 Uiso 1 1 calc R U . . .
C8 C 1.1483(5) 0.8898(3) 0.9081(3) 0.0692(13) Uani 1 1 d . . . . .
H8 H 1.1973 0.9355 0.9629 0.083 Uiso 1 1 calc R U . . .
C9 C 1.2157(5) 0.8591(3) 0.8233(3) 0.0676(12) Uani 1 1 d . . . . .
H9 H 1.3106 0.8836 0.8208 0.081 Uiso 1 1 calc R U . . .
C10 C 1.1440(4) 0.7927(3) 0.7427(3) 0.0653(11) Uani 1 1 d . . . . .
H10 H 1.1899 0.7722 0.6852 0.078 Uiso 1 1 calc R U . . .
C11 C 0.8975(4) 0.7321(2) 0.5910(3) 0.0538(9) Uani 1 1 d . . . . .
C12 C 0.9270(4) 0.8354(2) 0.6043(3) 0.0512(8) Uani 1 1 d . . . . .
H12 H 0.9598 0.8875 0.6610 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9007(4) 0.8465(2) 0.5235(2) 0.0478(8) Uani 1 1 d . . . . .
H13 H 0.9142 0.9073 0.5140 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8492(4) 0.7517(2) 0.4542(3) 0.0499(8) Uani 1 1 d . . . . .
C15 C 0.8117(4) 0.7325(3) 0.3610(2) 0.0476(8) Uani 1 1 d . . . . .
C16 C 0.8513(4) 0.8091(2) 0.3216(2) 0.0454(7) Uani 1 1 d . . . . .
C17 C 0.9979(4) 0.8374(2) 0.3211(2) 0.0490(8) Uani 1 1 d . . . . .
H17 H 1.0698 0.8134 0.3511 0.059 Uiso 1 1 calc R U . . .
C18 C 1.0373(4) 0.9011(3) 0.2760(3) 0.0532(9) Uani 1 1 d . . . . .
H18 H 1.1361 0.9190 0.2748 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9331(4) 0.9380(3) 0.2335(2) 0.0555(9) Uani 1 1 d . . . . .
H19 H 0.9608 0.9786 0.2009 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7873(4) 0.9153(3) 0.2386(3) 0.0553(9) Uani 1 1 d . . . . .
H20 H 0.7153 0.9443 0.2132 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7475(4) 0.8497(3) 0.2812(3) 0.0521(8) Uani 1 1 d . . . . .
H21 H 0.6484 0.8327 0.2826 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7409(4) 0.6416(3) 0.2991(3) 0.0536(9) Uani 1 1 d . . . . .
C23 C 0.7082(4) 0.6147(3) 0.2023(3) 0.0522(8) Uani 1 1 d . . . . .
H23 H 0.7357 0.6524 0.1669 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6304(4) 0.5252(3) 0.1698(3) 0.0552(9) Uani 1 1 d . . . . .
H24 H 0.5938 0.4906 0.1079 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6131(5) 0.4920(3) 0.2444(3) 0.0588(10) Uani 1 1 d . . . . .
C26 C 0.5373(4) 0.4030(3) 0.2391(3) 0.0590(10) Uani 1 1 d . . . . .
C27 C 0.4445(4) 0.3499(3) 0.1529(3) 0.0538(9) Uani 1 1 d . . . . .
C28 C 0.3383(4) 0.4042(3) 0.1280(3) 0.0545(9) Uani 1 1 d . . . . .
H28 H 0.3255 0.4728 0.1662 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2521(4) 0.3580(3) 0.0477(3) 0.0590(9) Uani 1 1 d . . . . .
H29 H 0.1806 0.3949 0.0313 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2706(4) 0.2576(3) -0.0085(3) 0.0600(10) Uani 1 1 d . . . . .
H30 H 0.2106 0.2259 -0.0629 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3764(4) 0.2033(3) 0.0145(3) 0.0588(10) Uani 1 1 d . . . . .
H31 H 0.3899 0.1352 -0.0248 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4624(4) 0.2488(3) 0.0952(3) 0.0575(9) Uani 1 1 d . . . . .
H32 H 0.5336 0.2113 0.1112 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5421(4) 0.3647(3) 0.3100(3) 0.0633(11) Uani 1 1 d . . . . .
C34 C 0.4647(4) 0.2760(3) 0.3086(3) 0.0613(10) Uani 1 1 d . . . . .
H34 H 0.3970 0.2354 0.2616 0.074 Uiso 1 1 calc R U . . .
C35 C 0.5052(4) 0.2606(3) 0.3858(3) 0.0572(9) Uani 1 1 d . . . . .
H35 H 0.4699 0.2074 0.4019 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6104(4) 0.3379(3) 0.4399(3) 0.0545(9) Uani 1 1 d . . . . .
C37 C 0.6854(4) 0.3428(3) 0.5218(3) 0.0538(9) Uani 1 1 d . . . . .
C38 C 0.6736(4) 0.2527(3) 0.5475(3) 0.0506(8) Uani 1 1 d . . . . .
C39 C 0.6980(4) 0.1564(3) 0.4821(3) 0.0524(8) Uani 1 1 d . . . . .
H39 H 0.7257 0.1482 0.4218 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6822(4) 0.0722(3) 0.5047(3) 0.0588(10) Uani 1 1 d . . . . .
H40 H 0.6975 0.0070 0.4594 0.071 Uiso 1 1 calc R U . . .
C41 C 0.6439(4) 0.0834(3) 0.5933(3) 0.0614(10) Uani 1 1 d . . . . .
H41 H 0.6328 0.0260 0.6085 0.074 Uiso 1 1 calc R U . . .
C42 C 0.6222(4) 0.1785(3) 0.6593(3) 0.0582(9) Uani 1 1 d . . . . .
H42 H 0.5984 0.1861 0.7202 0.070 Uiso 1 1 calc R U . . .
C43 C 0.6348(4) 0.2628(3) 0.6372(3) 0.0552(9) Uani 1 1 d . . . . .
H43 H 0.6173 0.3275 0.6826 0.066 Uiso 1 1 calc R U . . .
C44 C 0.7724(5) 0.4268(3) 0.5798(3) 0.0636(11) Uani 1 1 d . . . . .
Pd1 Pd 0.73460(3) 0.54312(2) 0.44512(2) 0.05026(10) Uani 1 1 d . . . . .
Cl1 Cl 0.61885(11) 1.35422(7) 0.91074(7) 0.0629(3) Uani 1 1 d . . . . .
Cl2 Cl 0.92353(12) 1.38006(8) 0.87956(8) 0.0687(3) Uani 1 1 d . . . . .
Cl3 Cl 0.84064(13) 1.32736(12) 1.03334(11) 0.0931(4) Uani 1 1 d . . . . .
C45 C 0.7952(4) 1.3124(3) 0.9185(3) 0.0660(11) Uani 1 1 d . . . . .
H45 H 0.7976 1.2393 0.8778 0.079 Uiso 1 1 calc R U . . .
B1 B 0.6302(5) 1.0053(3) 0.8163(3) 0.0563(10) 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 C44 1.719(5) . ?
S1 C3 1.775(4) . ?
S1 Pd1 2.170(3) . ?
S2 C11 1.666(6) . ?
S2 C14 1.744(7) . ?
S2 Pd1 2.219(5) . ?
S3 C22 1.772(6) . ?
S3 C25 1.774(6) . ?
S3 Pd1 2.089(4) . ?
S4 C33 1.726(7) . ?
S4 C36 1.831(8) . ?
S4 Pd1 2.136(6) . ?
N1 C3 1.457(6) . ?
N1 C44 1.483(7) . ?
N1 Pd1 2.090(6) . ?
N2 C14 1.422(5) . ?
N2 C11 1.435(5) . ?
N2 Pd1 2.050(4) . ?
N3 C22 1.410(5) . ?
N3 C25 1.412(5) . ?
N3 Pd1 2.068(4) . ?
N4 C36 1.404(5) . ?
N4 C33 1.425(5) . ?
N4 Pd1 2.063(4) . ?
F1 B1 1.375(5) . ?
F2 B1 1.306(6) . ?
F3 B1 1.326(8) . ?
F4 B1 1.455(7) . ?
F5 B1 1.461(9) . ?
F6 B1 1.332(10) . ?
F7 B1 1.334(9) . ?
C1 C2 1.382(5) . ?
C1 C44 1.426(5) . ?
C2 C3 1.414(6) . ?
C3 C4 1.406(5) . ?
C4 C11 1.415(5) . ?
C4 C5 1.507(5) . ?
C5 C6 1.397(6) . ?
C5 C10 1.412(5) . ?
C6 C7 1.404(5) . ?
C7 C8 1.403(6) . ?
C8 C9 1.399(7) . ?
C9 C10 1.392(6) . ?
C11 C12 1.441(5) . ?
C12 C13 1.353(5) . ?
C13 C14 1.437(5) . ?
C14 C15 1.407(5) . ?
C15 C22 1.424(5) . ?
C15 C16 1.504(5) . ?
C16 C21 1.394(5) . ?
C16 C17 1.412(5) . ?
C17 C18 1.407(5) . ?
C18 C19 1.385(5) . ?
C19 C20 1.396(6) . ?
C20 C21 1.401(5) . ?
C22 C23 1.433(5) . ?
C23 C24 1.369(5) . ?
C24 C25 1.437(6) . ?
C25 C26 1.422(5) . ?
C26 C33 1.418(6) . ?
C26 C27 1.501(5) . ?
C27 C32 1.404(5) . ?
C27 C28 1.408(5) . ?
C28 C29 1.390(5) . ?
C29 C30 1.391(6) . ?
C30 C31 1.392(6) . ?
C31 C32 1.392(5) . ?
C33 C34 1.446(5) . ?
C34 C35 1.355(6) . ?
C35 C36 1.443(5) . ?
C36 C37 1.418(5) . ?
C37 C44 1.416(5) . ?
C37 C38 1.504(5) . ?
C38 C39 1.398(5) . ?
C38 C43 1.415(5) . ?
C39 C40 1.395(5) . ?
C40 C41 1.392(6) . ?
C41 C42 1.385(6) . ?
C42 C43 1.390(6) . ?
Cl1 C45 1.773(4) . ?
Cl2 C45 1.787(5) . ?
Cl3 C45 1.764(5) . ?

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
C44 S1 C3 85.6(2) . . ?
C44 S1 Pd1 109.05(18) . . ?
C3 S1 Pd1 107.48(19) . . ?
C11 S2 C14 84.8(3) . . ?
C11 S2 Pd1 105.8(3) . . ?
C14 S2 Pd1 103.1(3) . . ?
C22 S3 C25 80.0(3) . . ?
C22 S3 Pd1 107.8(3) . . ?
C25 S3 Pd1 106.8(3) . . ?
C33 S4 C36 80.0(3) . . ?
C33 S4 Pd1 106.5(3) . . ?
C36 S4 Pd1 103.5(3) . . ?
C3 N1 C44 107.7(4) . . ?
C3 N1 Pd1 127.2(4) . . ?
C44 N1 Pd1 124.7(3) . . ?
C14 N2 C11 107.2(3) . . ?
C14 N2 Pd1 126.7(3) . . ?
C11 N2 Pd1 126.0(3) . . ?
C22 N3 C25 107.7(3) . . ?
C22 N3 Pd1 127.0(3) . . ?
C25 N3 Pd1 125.4(3) . . ?
C36 N4 C33 107.9(3) . . ?
C36 N4 Pd1 127.3(3) . . ?
C33 N4 Pd1 124.8(3) . . ?
C2 C1 C44 109.8(4) . . ?
C1 C2 C3 111.0(4) . . ?
C4 C3 C2 129.3(3) . . ?
C4 C3 N1 124.8(4) . . ?
C2 C3 N1 104.6(4) . . ?
C4 C3 S1 117.5(3) . . ?
C2 C3 S1 110.5(3) . . ?
C3 C4 C11 124.0(3) . . ?
C3 C4 C5 118.9(3) . . ?
C11 C4 C5 117.1(3) . . ?
C6 C5 C10 119.9(3) . . ?
C6 C5 C4 120.9(3) . . ?
C10 C5 C4 119.0(4) . . ?
C5 C6 C7 119.9(4) . . ?
C8 C7 C6 120.0(4) . . ?
C9 C8 C7 120.0(4) . . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 C5 119.9(4) . . ?
C4 C11 N2 127.8(3) . . ?
C4 C11 C12 125.7(3) . . ?
N2 C11 C12 106.5(3) . . ?
C4 C11 S2 115.2(3) . . ?
C12 C11 S2 111.4(3) . . ?
C13 C12 C11 109.3(3) . . ?
C12 C13 C14 109.1(3) . . ?
C15 C14 N2 126.5(3) . . ?
C15 C14 C13 126.2(3) . . ?
N2 C14 C13 107.2(3) . . ?
C15 C14 S2 118.7(3) . . ?
C13 C14 S2 109.0(3) . . ?
C14 C15 C22 123.7(3) . . ?
C14 C15 C16 119.6(3) . . ?
C22 C15 C16 116.7(3) . . ?
C21 C16 C17 118.8(3) . . ?
C21 C16 C15 121.7(3) . . ?
C17 C16 C15 119.4(3) . . ?
C18 C17 C16 119.8(4) . . ?
C19 C18 C17 120.6(4) . . ?
C18 C19 C20 119.9(4) . . ?
C19 C20 C21 119.8(4) . . ?
C16 C21 C20 121.0(4) . . ?
N3 C22 C15 125.9(3) . . ?
N3 C22 C23 107.7(3) . . ?
C15 C22 C23 126.4(3) . . ?
C15 C22 S3 112.4(3) . . ?
C23 C22 S3 114.6(3) . . ?
C24 C23 C22 108.0(3) . . ?
C23 C24 C25 108.9(3) . . ?
N3 C25 C26 126.7(4) . . ?
N3 C25 C24 106.9(3) . . ?
C26 C25 C24 126.2(3) . . ?
C26 C25 S3 114.4(3) . . ?
C24 C25 S3 113.7(3) . . ?
C33 C26 C25 124.2(3) . . ?
C33 C26 C27 119.7(3) . . ?
C25 C26 C27 116.0(4) . . ?
C32 C27 C28 119.0(3) . . ?
C32 C27 C26 122.2(3) . . ?
C28 C27 C26 118.8(3) . . ?
C29 C28 C27 120.3(4) . . ?
C28 C29 C30 120.0(4) . . ?
C29 C30 C31 120.3(4) . . ?
C32 C31 C30 120.0(4) . . ?
C31 C32 C27 120.3(4) . . ?
C26 C33 N4 126.9(3) . . ?
C26 C33 C34 126.2(3) . . ?
N4 C33 C34 106.9(4) . . ?
C26 C33 S4 111.3(4) . . ?
C34 C33 S4 114.1(3) . . ?
C35 C34 C33 108.4(3) . . ?
C34 C35 C36 109.2(3) . . ?
N4 C36 C37 127.2(3) . . ?
N4 C36 C35 107.1(3) . . ?
C37 C36 C35 125.7(3) . . ?
C37 C36 S4 116.0(3) . . ?
C35 C36 S4 110.6(3) . . ?
C44 C37 C36 123.8(3) . . ?
C44 C37 C38 118.3(4) . . ?
C36 C37 C38 117.9(3) . . ?
C39 C38 C43 118.5(3) . . ?
C39 C38 C37 120.5(3) . . ?
C43 C38 C37 121.1(3) . . ?
C40 C39 C38 120.6(4) . . ?
C41 C40 C39 120.2(4) . . ?
C42 C41 C40 119.9(4) . . ?
C41 C42 C43 120.5(4) . . ?
C42 C43 C38 120.3(4) . . ?
C37 C44 C1 129.2(4) . . ?
C37 C44 N1 126.2(4) . . ?
C1 C44 N1 104.0(4) . . ?
C37 C44 S1 114.4(3) . . ?
C1 C44 S1 112.6(3) . . ?
Cl3 C45 Cl1 110.5(3) . . ?
Cl3 C45 Cl2 110.1(2) . . ?
Cl1 C45 Cl2 110.4(2) . . ?
F2 B1 F3 116.4(6) . . ?
F6 B1 F7 110.6(8) . . ?
F2 B1 F1 117.3(4) . . ?
F3 B1 F1 108.2(5) . . ?
F6 B1 F1 108.7(6) . . ?
F7 B1 F1 124.5(5) . . ?
F2 B1 F4 106.7(5) . . ?
F3 B1 F4 105.1(7) . . ?
F1 B1 F4 101.2(4) . . ?
F6 B1 F5 99.8(10) . . ?
F7 B1 F5 104.9(7) . . ?
F1 B1 F5 105.2(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
C44 C1 C2 C3 -0.8(5) . . . . ?
C1 C2 C3 C4 -177.0(5) . . . . ?
C1 C2 C3 N1 -9.8(6) . . . . ?
C1 C2 C3 S1 22.2(5) . . . . ?
C44 N1 C3 C4 -175.8(4) . . . . ?
Pd1 N1 C3 C4 -2.9(9) . . . . ?
C44 N1 C3 C2 16.3(6) . . . . ?
Pd1 N1 C3 C2 -170.7(4) . . . . ?
C44 S1 C3 C4 167.9(4) . . . . ?
Pd1 S1 C3 C4 59.3(4) . . . . ?
C44 S1 C3 C2 -28.7(4) . . . . ?
Pd1 S1 C3 C2 -137.3(3) . . . . ?
C2 C3 C4 C11 165.1(4) . . . . ?
N1 C3 C4 C11 0.3(8) . . . . ?
S1 C3 C4 C11 -35.2(6) . . . . ?
C2 C3 C4 C5 -14.1(7) . . . . ?
N1 C3 C4 C5 -178.9(5) . . . . ?
S1 C3 C4 C5 145.6(3) . . . . ?
C3 C4 C5 C6 -64.8(5) . . . . ?
C11 C4 C5 C6 115.9(4) . . . . ?
C3 C4 C5 C10 118.7(4) . . . . ?
C11 C4 C5 C10 -60.5(5) . . . . ?
C10 C5 C6 C7 1.7(6) . . . . ?
C4 C5 C6 C7 -174.7(3) . . . . ?
C5 C6 C7 C8 -1.6(6) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C8 C9 C10 C5 -0.3(6) . . . . ?
C6 C5 C10 C9 -0.7(6) . . . . ?
C4 C5 C10 C9 175.7(4) . . . . ?
C3 C4 C11 N2 -5.0(7) . . . . ?
C5 C4 C11 N2 174.2(4) . . . . ?
C3 C4 C11 C12 174.1(4) . . . . ?
C5 C4 C11 C12 -6.8(6) . . . . ?
C3 C4 C11 S2 -39.4(6) . . . . ?
C5 C4 C11 S2 139.8(4) . . . . ?
C14 N2 C11 C4 -172.3(4) . . . . ?
Pd1 N2 C11 C4 11.7(7) . . . . ?
C14 N2 C11 C12 8.5(5) . . . . ?
Pd1 N2 C11 C12 -167.5(3) . . . . ?
C14 S2 C11 C4 173.0(3) . . . . ?
Pd1 S2 C11 C4 70.9(4) . . . . ?
C14 S2 C11 C12 -35.7(4) . . . . ?
Pd1 S2 C11 C12 -137.8(3) . . . . ?
C4 C11 C12 C13 174.5(4) . . . . ?
N2 C11 C12 C13 -6.3(5) . . . . ?
S2 C11 C12 C13 26.9(5) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C11 N2 C14 C15 175.5(4) . . . . ?
Pd1 N2 C14 C15 -8.5(7) . . . . ?
C11 N2 C14 C13 -7.7(5) . . . . ?
Pd1 N2 C14 C13 168.3(3) . . . . ?
C12 C13 C14 C15 -179.2(4) . . . . ?
C12 C13 C14 N2 3.9(5) . . . . ?
C12 C13 C14 S2 -27.6(4) . . . . ?
C11 S2 C14 C15 -169.9(3) . . . . ?
Pd1 S2 C14 C15 -64.8(4) . . . . ?
C11 S2 C14 C13 36.0(4) . . . . ?
Pd1 S2 C14 C13 141.1(3) . . . . ?
N2 C14 C15 C22 6.1(6) . . . . ?
C13 C14 C15 C22 -170.1(4) . . . . ?
S2 C14 C15 C22 40.7(5) . . . . ?
N2 C14 C15 C16 -171.8(4) . . . . ?
C13 C14 C15 C16 12.0(6) . . . . ?
S2 C14 C15 C16 -137.2(4) . . . . ?
C14 C15 C16 C21 -123.4(4) . . . . ?
C22 C15 C16 C21 58.5(5) . . . . ?
C14 C15 C16 C17 59.8(5) . . . . ?
C22 C15 C16 C17 -118.3(4) . . . . ?
C21 C16 C17 C18 -3.3(5) . . . . ?
C15 C16 C17 C18 173.6(3) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 C20 2.7(5) . . . . ?
C18 C19 C20 C21 -4.4(5) . . . . ?
C17 C16 C21 C20 1.7(5) . . . . ?
C15 C16 C21 C20 -175.2(3) . . . . ?
C19 C20 C21 C16 2.2(5) . . . . ?
C25 N3 C22 C15 172.5(4) . . . . ?
Pd1 N3 C22 C15 -7.8(7) . . . . ?
C25 N3 C22 C23 -9.0(5) . . . . ?
Pd1 N3 C22 C23 170.6(3) . . . . ?
C14 C15 C22 N3 2.5(7) . . . . ?
C16 C15 C22 N3 -179.5(4) . . . . ?
C14 C15 C22 C23 -175.7(4) . . . . ?
C16 C15 C22 C23 2.3(6) . . . . ?
C14 C15 C22 S3 34.6(5) . . . . ?
C16 C15 C22 S3 -147.4(3) . . . . ?
C25 S3 C22 C15 -172.5(3) . . . . ?
Pd1 S3 C22 C15 -68.0(4) . . . . ?
C25 S3 C22 C23 34.0(4) . . . . ?
Pd1 S3 C22 C23 138.6(3) . . . . ?
N3 C22 C23 C24 6.1(5) . . . . ?
C15 C22 C23 C24 -175.5(4) . . . . ?
S3 C22 C23 C24 -26.3(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C22 N3 C25 C26 -175.6(4) . . . . ?
Pd1 N3 C25 C26 4.8(7) . . . . ?
C22 N3 C25 C24 8.5(5) . . . . ?
Pd1 N3 C25 C24 -171.2(3) . . . . ?
C23 C24 C25 N3 -4.8(5) . . . . ?
C23 C24 C25 C26 179.2(4) . . . . ?
C23 C24 C25 S3 27.4(5) . . . . ?
C22 S3 C25 C26 170.7(4) . . . . ?
Pd1 S3 C25 C26 65.0(4) . . . . ?
C22 S3 C25 C24 -34.0(4) . . . . ?
Pd1 S3 C25 C24 -139.8(3) . . . . ?
N3 C25 C26 C33 -5.8(7) . . . . ?
C24 C25 C26 C33 169.4(4) . . . . ?
S3 C25 C26 C33 -38.9(6) . . . . ?
N3 C25 C26 C27 172.5(4) . . . . ?
C24 C25 C26 C27 -12.3(6) . . . . ?
S3 C25 C26 C27 139.3(4) . . . . ?
C33 C26 C27 C32 -58.5(6) . . . . ?
C25 C26 C27 C32 123.2(4) . . . . ?
C33 C26 C27 C28 123.1(4) . . . . ?
C25 C26 C27 C28 -55.2(6) . . . . ?
C32 C27 C28 C29 0.4(6) . . . . ?
C26 C27 C28 C29 178.9(4) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 -0.8(6) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C30 C31 C32 C27 -1.0(6) . . . . ?
C28 C27 C32 C31 0.1(6) . . . . ?
C26 C27 C32 C31 -178.3(4) . . . . ?
C25 C26 C33 N4 -1.5(8) . . . . ?
C27 C26 C33 N4 -179.7(4) . . . . ?
C25 C26 C33 C34 178.5(4) . . . . ?
C27 C26 C33 C34 0.3(7) . . . . ?
C25 C26 C33 S4 -35.5(6) . . . . ?
C27 C26 C33 S4 146.3(4) . . . . ?
C36 N4 C33 C26 -173.0(4) . . . . ?
Pd1 N4 C33 C26 8.6(7) . . . . ?
C36 N4 C33 C34 7.0(5) . . . . ?
Pd1 N4 C33 C34 -171.5(3) . . . . ?
C36 S4 C33 C26 172.1(4) . . . . ?
Pd1 S4 C33 C26 70.9(5) . . . . ?
C36 S4 C33 C34 -37.6(4) . . . . ?
Pd1 S4 C33 C34 -138.8(4) . . . . ?
C26 C33 C34 C35 175.9(4) . . . . ?
N4 C33 C34 C35 -4.1(5) . . . . ?
S4 C33 C34 C35 30.7(6) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C33 N4 C36 C37 172.7(4) . . . . ?
Pd1 N4 C36 C37 -8.9(7) . . . . ?
C33 N4 C36 C35 -7.2(5) . . . . ?
Pd1 N4 C36 C35 171.3(3) . . . . ?
C34 C35 C36 N4 4.7(5) . . . . ?
C34 C35 C36 C37 -175.2(4) . . . . ?
C34 C35 C36 S4 -27.5(5) . . . . ?
C33 S4 C36 C37 -172.6(3) . . . . ?
Pd1 S4 C36 C37 -67.9(4) . . . . ?
C33 S4 C36 C35 36.2(4) . . . . ?
Pd1 S4 C36 C35 141.0(3) . . . . ?
N4 C36 C37 C44 9.3(7) . . . . ?
C35 C36 C37 C44 -170.8(4) . . . . ?
S4 C36 C37 C44 43.0(6) . . . . ?
N4 C36 C37 C38 -169.6(4) . . . . ?
C35 C36 C37 C38 10.3(6) . . . . ?
S4 C36 C37 C38 -136.0(4) . . . . ?
C44 C37 C38 C39 -129.1(4) . . . . ?
C36 C37 C38 C39 49.9(5) . . . . ?
C44 C37 C38 C43 52.2(5) . . . . ?
C36 C37 C38 C43 -128.8(4) . . . . ?
C43 C38 C39 C40 1.0(6) . . . . ?
C37 C38 C39 C40 -177.7(4) . . . . ?
C38 C39 C40 C41 -1.1(6) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C40 C41 C42 C43 1.6(6) . . . . ?
C41 C42 C43 C38 -1.6(6) . . . . ?
C39 C38 C43 C42 0.2(6) . . . . ?
C37 C38 C43 C42 179.0(4) . . . . ?
C36 C37 C44 C1 -172.9(4) . . . . ?
C38 C37 C44 C1 6.0(7) . . . . ?
C36 C37 C44 N1 -4.0(7) . . . . ?
C38 C37 C44 N1 174.9(5) . . . . ?
C36 C37 C44 S1 31.1(6) . . . . ?
C38 C37 C44 S1 -150.0(3) . . . . ?
C2 C1 C44 C37 -178.4(4) . . . . ?
C2 C1 C44 N1 10.8(5) . . . . ?
C2 C1 C44 S1 -22.0(5) . . . . ?
C3 N1 C44 C37 172.1(4) . . . . ?
Pd1 N1 C44 C37 -1.1(8) . . . . ?
C3 N1 C44 C1 -16.7(6) . . . . ?
Pd1 N1 C44 C1 170.1(4) . . . . ?
C3 S1 C44 C37 -171.3(4) . . . . ?
Pd1 S1 C44 C37 -64.3(4) . . . . ?
C3 S1 C44 C1 28.7(4) . . . . ?
Pd1 S1 C44 C1 135.7(3) . . . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2333280'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H18 F10 N3 Pd S, C10 N5, C0.83 H1.65 Cl1.65, 0.828(C H2 Cl2)'
_chemical_formula_sum            'C55.66 H21.30 Cl3.31 F10 N8 Pd S'
_chemical_formula_weight         1247.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 0.0085 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0232 0.0138 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.6991 1.2849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1536 0.1624 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1816 0.2078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3831(3)
_cell_length_b                   7.1785(2)
_cell_length_c                   26.0801(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.166(2)
_cell_angle_gamma                90
_cell_volume                     2501.71(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29396
_cell_measurement_theta_min      1.741
_cell_measurement_theta_max      33.161

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             1239
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.959
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8120
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            29396
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.741
_diffrn_reflns_theta_max         33.161
_diffrn_reflns_theta_full        29.157
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             10962
_reflns_number_gt                8908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_max     0.785
_reflns_Friedel_fraction_full    0.949

_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       
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_cell_refinement       
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_data_reduction        
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10962
_refine_ls_number_parameters     734
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C35 C 0.0206(5) 0.8255(12) 0.2357(3) 0.0276(16) Uani 1 1 d . . . . .
C36 C 0.7802(5) 0.4505(14) 0.1678(3) 0.0361(19) Uani 1 1 d . . . . .
C37 C -0.1746(6) 1.1085(13) 0.3585(3) 0.041(2) Uani 1 1 d . . . . .
H37 H -0.173362 1.201751 0.384386 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2309(6) 1.0106(14) 0.0474(3) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.287241 1.054564 0.067597 0.053 Uiso 1 1 calc R U . . .
C39 C -0.1794(5) 0.8281(12) 0.2852(3) 0.0328(17) Uani 1 1 d . . . . .
H39 H -0.182020 0.730749 0.260525 0.039 Uiso 1 1 calc R U . . .
C40 C -0.0877(5) 0.8875(11) 0.3074(3) 0.0254(16) Uani 1 1 d . . . . .
C41 C 0.1959(5) 0.1524(12) 0.3429(3) 0.0322(17) Uani 1 1 d . . . . .
C42 C -0.2646(6) 1.0527(13) 0.3349(3) 0.0371(19) Uani 1 1 d . . . . .
H42 H -0.324980 1.112227 0.343328 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4174(5) 0.6227(11) 0.1780(2) 0.0254(18) Uani 1 1 d . . . . .
C44 C 0.3698(5) 0.1489(12) 0.1786(3) 0.0342(18) Uani 1 1 d . . . . .
C45 C 0.7421(5) 0.6258(13) 0.1604(3) 0.037(2) Uani 1 1 d . . . . .
C46 C 0.4352(5) 0.6134(12) 0.1241(2) 0.0306(19) Uani 1 1 d . . . . .
H46 H 0.494673 0.570620 0.109671 0.037 Uiso 1 1 calc R U . . .
N8 N 0.3818(4) 0.6032(10) 0.2902(2) 0.0257(14) Uani 1 1 d . . . . .
C47 C 0.0701(7) 0.8785(16) -0.0131(3) 0.055(3) Uani 1 1 d . . . . .
H47 H 0.016425 0.830008 -0.034463 0.065 Uiso 1 1 calc R U . . .
C48 C 0.0506(6) 0.2977(11) 0.2574(3) 0.0324(17) Uani 1 1 d . . . . .
C49 C 0.3182(5) 0.5832(12) 0.3768(2) 0.0260(16) Uani 1 1 d . . . . .
C50 C 0.1695(5) 0.8764(12) 0.0668(3) 0.0302(18) Uani 1 1 d . . . . .
C51 C 0.1556(6) 0.2962(12) 0.1560(3) 0.0339(17) Uani 1 1 d . . . . .
C52 C 0.2105(8) 1.0809(17) -0.0013(3) 0.059(3) Uani 1 1 d . . . . .
H52 H 0.252290 1.174794 -0.014313 0.071 Uiso 1 1 calc R U . . .
C53 C 0.0883(6) 0.8102(14) 0.0368(3) 0.041(2) Uani 1 1 d . . . . .
H53 H 0.045227 0.719009 0.050027 0.049 Uiso 1 1 calc R U . . .
C54 C 0.1305(8) 1.0165(18) -0.0311(3) 0.063(3) Uani 1 1 d . . . . .
H54 H 0.116545 1.067234 -0.064327 0.076 Uiso 1 1 calc R U . . .
Pd1 Pd 0.25429(3) 0.67669(11) 0.25198(2) 0.02093(13) Uani 1 1 d . . . . .
S1 S 0.11029(11) 0.6917(4) 0.20842(5) 0.0258(4) Uani 1 1 d . . . . .
F1 F 0.3883(3) 0.2291(6) 0.41314(14) 0.0324(10) Uani 1 1 d . . . . .
F2 F 0.5827(3) 0.2276(6) 0.23192(16) 0.0378(11) Uani 1 1 d . . . . .
F3 F 0.3561(4) 0.7704(7) 0.55629(16) 0.0415(11) Uani 1 1 d . . . . .
F4 F 0.3116(3) 0.8473(7) 0.45659(16) 0.0371(11) Uani 1 1 d . . . . .
F5 F 0.4239(3) 0.1504(7) 0.51334(14) 0.0346(10) Uani 1 1 d . . . . .
F6 F 0.4138(3) 0.4185(7) 0.58490(14) 0.0400(11) Uani 1 1 d . . . . .
F7 F 0.7929(3) 0.7569(8) 0.13733(17) 0.0467(12) Uani 1 1 d . . . . .
F8 F 0.7624(3) 0.1466(8) 0.19768(18) 0.0504(14) Uani 1 1 d . . . . .
F9 F 0.6128(3) 0.8400(7) 0.17041(18) 0.0398(11) Uani 1 1 d . . . . .
C1 C 0.1882(5) 0.8025(11) 0.1199(2) 0.0243(15) Uani 1 1 d . . . . .
F10 F 0.8712(3) 0.4094(9) 0.15156(17) 0.0516(14) Uani 1 1 d . . . . .
N1 N 0.1788(4) 0.6858(14) 0.31721(17) 0.0235(12) Uani 1 1 d . . . . .
C2 C 0.0780(5) 0.7298(10) 0.3239(2) 0.0242(18) Uani 1 1 d . . . . .
N2 N 0.1219(5) 0.3462(10) 0.1175(3) 0.0387(16) Uani 1 1 d . . . . .
N3 N 0.3219(4) 0.6862(14) 0.18424(17) 0.0248(13) Uani 1 1 d . . . . .
C3 C 0.0064(5) 0.8082(11) 0.2886(2) 0.0249(15) Uani 1 1 d . . . . .
N4 N -0.0301(5) 0.3517(10) 0.2615(3) 0.0391(16) Uani 1 1 d . . . . .
C4 C 0.4726(5) 0.5751(11) 0.2701(2) 0.0248(15) Uani 1 1 d . . . . .
C5 C 0.4986(5) 0.5400(11) 0.3553(2) 0.0259(15) Uani 1 1 d . . . . .
H5 H 0.528202 0.520657 0.388851 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2798(5) 0.7218(10) 0.1343(2) 0.0226(18) Uani 1 1 d . . . . .
C7 C 0.3456(5) 0.5395(11) 0.4317(3) 0.0244(15) Uani 1 1 d . . . . .
C8 C 0.3774(5) 0.3634(11) 0.4473(3) 0.0262(15) Uani 1 1 d . . . . .
C9 C 0.0561(4) 0.6884(15) 0.3760(2) 0.0282(14) Uani 1 1 d . . . . .
H9 H -0.006988 0.703092 0.390513 0.034 Uiso 1 1 calc R U . . .
N5 N 0.4729(5) 0.0163(10) 0.3141(3) 0.0425(17) Uani 1 1 d . . . . .
C10 C 0.2974(5) 0.170(2) 0.2149(2) 0.0310(15) Uani 1 1 d . . . . .
C11 C 0.4885(5) 0.5801(11) 0.2173(2) 0.0253(15) Uani 1 1 d . . . . .
C12 C 0.3948(5) 0.5772(11) 0.3423(2) 0.0242(15) Uani 1 1 d . . . . .
C13 C 0.3904(5) 0.4623(12) 0.5350(3) 0.0305(17) Uani 1 1 d . . . . .
C14 C 0.5460(5) 0.5376(12) 0.3111(3) 0.0297(16) Uani 1 1 d . . . . .
H14 H 0.615254 0.515253 0.307702 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5920(5) 0.5356(12) 0.2019(3) 0.0280(16) Uani 1 1 d . . . . .
C16 C 0.1393(5) 0.6260(10) 0.4006(3) 0.0264(18) Uani 1 1 d . . . . .
H16 H 0.146270 0.588430 0.435495 0.032 Uiso 1 1 calc R U . . .
N6 N 0.1749(5) 0.1409(11) 0.3849(2) 0.0435(18) Uani 1 1 d . . . . .
C17 C 0.1499(5) 0.2364(10) 0.2511(3) 0.0285(16) Uani 1 1 d . . . . .
C18 C 0.0220(5) 0.9316(11) 0.1513(3) 0.0268(15) Uani 1 1 d . . . . .
H18 H -0.001455 0.999156 0.121746 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3393(4) 0.6754(14) 0.4696(2) 0.0284(13) Uani 1 1 d . . . . .
C20 C 0.1979(5) 0.2339(10) 0.2050(3) 0.0284(16) Uani 1 1 d . . . . .
C21 C 0.2174(5) 0.1689(19) 0.2903(2) 0.0317(16) Uani 1 1 d . . . . .
C22 C 0.3529(4) 0.6759(16) 0.0978(2) 0.0281(14) Uani 1 1 d . . . . .
H22 H 0.344291 0.687809 0.061578 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0268(5) 0.9341(11) 0.1972(3) 0.0266(15) Uani 1 1 d . . . . .
H23 H -0.086345 1.002722 0.201717 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2172(5) 0.6260(10) 0.3642(2) 0.0223(17) Uani 1 1 d . . . . .
N7 N 0.4274(5) 0.1391(12) 0.1472(2) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.3982(6) 0.0702(12) 0.2937(3) 0.0326(17) Uani 1 1 d . . . . .
C26 C 0.3615(5) 0.6367(11) 0.5210(2) 0.0304(19) Uani 1 1 d . . . . .
C27 C 0.3980(5) 0.3223(12) 0.4988(3) 0.0306(16) Uani 1 1 d . . . . .
C28 C -0.2671(5) 0.9131(13) 0.2998(3) 0.0351(18) Uani 1 1 d . . . . .
H28 H -0.329728 0.872664 0.284782 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6332(5) 0.3586(13) 0.2088(3) 0.0345(18) Uani 1 1 d . . . . .
C30 C 0.3099(5) 0.1348(11) 0.2684(3) 0.0334(19) Uani 1 1 d . . . . .
C31 C 0.6478(5) 0.6688(16) 0.1775(2) 0.0334(15) Uani 1 1 d . . . . .
C32 C -0.0858(5) 1.0278(12) 0.3442(3) 0.0336(17) Uani 1 1 d . . . . .
H32 H -0.023732 1.068498 0.359729 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1084(5) 0.8213(11) 0.1525(3) 0.0264(15) Uani 1 1 d . . . . .
C34 C 0.7261(6) 0.3149(13) 0.1919(3) 0.0368(19) Uani 1 1 d . . . . .
C55 C 0.8737(17) 0.588(2) 0.4993(6) 0.162(14) Uani 0.825(13) 1 d D . P . .
H55A H 0.810743 0.552751 0.514926 0.194 Uiso 0.825(13) 1 calc R U P A 1
H55B H 0.920303 0.629505 0.527818 0.194 Uiso 0.825(13) 1 calc R U P A 1
Cl1 Cl 0.9209(6) 0.3943(14) 0.4771(2) 0.180(5) Uani 0.825(13) 1 d D . P B .
Cl2A Cl 0.8478(7) 0.773(2) 0.4648(4) 0.120(5) Uani 0.485(15) 1 d D . P B 1
Cl2B Cl 0.8048(9) 0.651(2) 0.4341(6) 0.103(7) Uani 0.340(15) 1 d D . P B 2
C56 C 0.5711(18) 1.067(4) 0.0638(8) 0.206(18) Uani 0.828(9) 1 d D . P . .
H56A H 0.580907 0.988172 0.094905 0.248 Uiso 0.828(9) 1 calc R U P . .
H56B H 0.517025 1.157078 0.069790 0.248 Uiso 0.828(9) 1 calc R U P . .
Cl3 Cl 0.6759(7) 1.1807(18) 0.05395(17) 0.252(7) Uani 0.828(9) 1 d D . P . .
Cl4 Cl 0.5383(10) 0.936(3) 0.0144(4) 0.330(10) Uani 0.828(9) 1 d D . P . .


_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
C35 C23 1.397(10) . ?
C35 C3 1.408(9) . ?
C35 S1 1.722(7) . ?
C36 F10 1.344(8) . ?
C36 C45 1.367(13) . ?
C36 C34 1.385(12) . ?
C37 C42 1.381(12) . ?
C37 C32 1.391(10) . ?
C38 C50 1.379(12) . ?
C38 C52 1.381(12) . ?
C39 C40 1.394(10) . ?
C39 C28 1.394(10) . ?
C40 C32 1.391(11) . ?
C40 C3 1.489(9) . ?
C41 N6 1.150(9) . ?
C41 C21 1.421(10) . ?
C42 C28 1.358(12) . ?
C43 N3 1.375(8) . ?
C43 C11 1.393(9) . ?
C43 C46 1.442(9) . ?
C44 N7 1.158(9) . ?
C44 C10 1.398(10) . ?
C45 F7 1.325(9) . ?
C45 C31 1.396(9) . ?
C46 C22 1.342(10) . ?
N8 C4 1.365(8) . ?
N8 C12 1.371(8) . ?
N8 Pd1 1.999(5) . ?
C47 C54 1.377(16) . ?
C47 C53 1.399(12) . ?
C48 N4 1.158(10) . ?
C48 C17 1.417(11) . ?
C49 C12 1.402(9) . ?
C49 C24 1.407(10) . ?
C49 C7 1.491(9) . ?
C50 C53 1.388(11) . ?
C50 C1 1.493(10) . ?
C51 N2 1.135(10) . ?
C51 C20 1.441(10) . ?
C52 C54 1.367(15) . ?
Pd1 N1 2.027(5) . ?
Pd1 N3 2.030(5) . ?
Pd1 S1 2.1851(15) . ?
S1 C33 1.729(7) . ?
F1 C8 1.327(8) . ?
F2 C29 1.322(9) . ?
F3 C26 1.334(8) . ?
F4 C19 1.327(10) . ?
F5 C27 1.332(10) . ?
F6 C13 1.358(8) . ?
F8 C34 1.307(10) . ?
F9 C31 1.325(11) . ?
C1 C6 1.389(10) . ?
C1 C33 1.407(10) . ?
N1 C24 1.371(8) . ?
N1 C2 1.406(8) . ?
C2 C3 1.409(9) . ?
C2 C9 1.437(8) . ?
N3 C6 1.413(7) . ?
C4 C11 1.405(9) . ?
C4 C14 1.438(9) . ?
C5 C14 1.346(9) . ?
C5 C12 1.437(9) . ?
C6 C22 1.440(8) . ?
C7 C8 1.388(11) . ?
C7 C19 1.394(10) . ?
C8 C27 1.386(10) . ?
C9 C16 1.330(10) . ?
N5 C25 1.172(10) . ?
C10 C20 1.419(10) . ?
C10 C30 1.420(9) . ?
C11 C15 1.498(9) . ?
C13 C26 1.355(11) . ?
C13 C27 1.387(11) . ?
C15 C31 1.389(12) . ?
C15 C29 1.393(12) . ?
C16 C24 1.448(9) . ?
C17 C20 1.393(11) . ?
C17 C21 1.413(10) . ?
C18 C23 1.393(9) . ?
C18 C33 1.401(10) . ?
C19 C26 1.386(9) . ?
C21 C30 1.413(10) . ?
C25 C30 1.400(10) . ?
C29 C34 1.378(10) . ?
C55 Cl2A 1.627(17) . ?
C55 Cl1 1.647(16) . ?
C55 Cl2B 1.94(2) . ?
C56 Cl4 1.64(2) . ?
C56 Cl3 1.656(19) . ?

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
C23 C35 C3 132.4(7) . . ?
C23 C35 S1 108.2(5) . . ?
C3 C35 S1 119.4(6) . . ?
F10 C36 C45 119.6(8) . . ?
F10 C36 C34 119.6(8) . . ?
C45 C36 C34 120.7(7) . . ?
C42 C37 C32 119.8(8) . . ?
C50 C38 C52 120.1(9) . . ?
C40 C39 C28 119.3(8) . . ?
C32 C40 C39 119.3(7) . . ?
C32 C40 C3 121.4(6) . . ?
C39 C40 C3 119.2(7) . . ?
N6 C41 C21 177.5(8) . . ?
C28 C42 C37 120.2(7) . . ?
N3 C43 C11 126.1(5) . . ?
N3 C43 C46 109.6(5) . . ?
C11 C43 C46 124.3(6) . . ?
N7 C44 C10 176.4(10) . . ?
F7 C45 C36 121.4(6) . . ?
F7 C45 C31 118.9(8) . . ?
C36 C45 C31 119.7(8) . . ?
C22 C46 C43 107.9(6) . . ?
C4 N8 C12 107.1(5) . . ?
C4 N8 Pd1 126.9(4) . . ?
C12 N8 Pd1 126.0(4) . . ?
C54 C47 C53 119.5(9) . . ?
N4 C48 C17 178.1(9) . . ?
C12 C49 C24 125.7(6) . . ?
C12 C49 C7 117.4(6) . . ?
C24 C49 C7 116.9(6) . . ?
C38 C50 C53 119.7(8) . . ?
C38 C50 C1 121.1(7) . . ?
C53 C50 C1 119.2(7) . . ?
N2 C51 C20 179.5(9) . . ?
C54 C52 C38 120.5(10) . . ?
C50 C53 C47 119.7(9) . . ?
C52 C54 C47 120.5(9) . . ?
N8 Pd1 N1 92.4(2) . . ?
N8 Pd1 N3 92.0(2) . . ?
N1 Pd1 N3 174.9(4) . . ?
N8 Pd1 S1 167.5(2) . . ?
N1 Pd1 S1 88.20(14) . . ?
N3 Pd1 S1 88.19(14) . . ?
C35 S1 C33 94.1(4) . . ?
C35 S1 Pd1 115.3(3) . . ?
C33 S1 Pd1 115.9(3) . . ?
C6 C1 C33 124.4(6) . . ?
C6 C1 C50 120.0(6) . . ?
C33 C1 C50 115.6(6) . . ?
C24 N1 C2 105.9(5) . . ?
C24 N1 Pd1 124.0(4) . . ?
C2 N1 Pd1 129.6(4) . . ?
N1 C2 C3 129.1(6) . . ?
N1 C2 C9 108.6(5) . . ?
C3 C2 C9 122.3(6) . . ?
C43 N3 C6 106.1(5) . . ?
C43 N3 Pd1 123.6(4) . . ?
C6 N3 Pd1 129.4(4) . . ?
C35 C3 C2 123.5(6) . . ?
C35 C3 C40 116.8(6) . . ?
C2 C3 C40 119.6(6) . . ?
N8 C4 C11 124.1(6) . . ?
N8 C4 C14 109.1(5) . . ?
C11 C4 C14 126.9(6) . . ?
C14 C5 C12 107.1(6) . . ?
C1 C6 N3 128.7(6) . . ?
C1 C6 C22 122.5(6) . . ?
N3 C6 C22 108.5(5) . . ?
C8 C7 C19 117.2(6) . . ?
C8 C7 C49 122.0(7) . . ?
C19 C7 C49 120.8(7) . . ?
F1 C8 C27 118.2(7) . . ?
F1 C8 C7 120.5(6) . . ?
C27 C8 C7 121.3(7) . . ?
C16 C9 C2 108.4(6) . . ?
C44 C10 C20 126.3(7) . . ?
C44 C10 C30 126.7(7) . . ?
C20 C10 C30 107.0(6) . . ?
C43 C11 C4 126.2(6) . . ?
C43 C11 C15 117.1(6) . . ?
C4 C11 C15 116.7(6) . . ?
N8 C12 C49 125.1(6) . . ?
N8 C12 C5 109.1(5) . . ?
C49 C12 C5 125.8(6) . . ?
C26 C13 F6 121.3(7) . . ?
C26 C13 C27 121.1(6) . . ?
F6 C13 C27 117.6(7) . . ?
C5 C14 C4 107.5(6) . . ?
C31 C15 C29 117.9(7) . . ?
C31 C15 C11 120.3(7) . . ?
C29 C15 C11 121.7(7) . . ?
C9 C16 C24 107.4(6) . . ?
C20 C17 C21 108.3(7) . . ?
C20 C17 C48 125.7(7) . . ?
C21 C17 C48 126.1(7) . . ?
C23 C18 C33 114.5(6) . . ?
F4 C19 C26 118.3(7) . . ?
F4 C19 C7 119.8(6) . . ?
C26 C19 C7 121.9(8) . . ?
C17 C20 C10 108.8(6) . . ?
C17 C20 C51 125.7(7) . . ?
C10 C20 C51 125.4(7) . . ?
C30 C21 C17 107.8(6) . . ?
C30 C21 C41 127.2(7) . . ?
C17 C21 C41 124.9(7) . . ?
C46 C22 C6 107.9(5) . . ?
C18 C23 C35 113.3(6) . . ?
N1 C24 C49 125.8(6) . . ?
N1 C24 C16 109.7(5) . . ?
C49 C24 C16 124.3(6) . . ?
N5 C25 C30 178.9(8) . . ?
F3 C26 C13 120.3(6) . . ?
F3 C26 C19 120.5(7) . . ?
C13 C26 C19 119.3(7) . . ?
F5 C27 C8 120.5(7) . . ?
F5 C27 C13 120.3(6) . . ?
C8 C27 C13 119.2(8) . . ?
C42 C28 C39 121.1(7) . . ?
F2 C29 C34 118.5(8) . . ?
F2 C29 C15 119.9(6) . . ?
C34 C29 C15 121.6(8) . . ?
C25 C30 C21 127.0(7) . . ?
C25 C30 C10 124.9(7) . . ?
C21 C30 C10 108.0(6) . . ?
F9 C31 C15 120.5(6) . . ?
F9 C31 C45 118.7(8) . . ?
C15 C31 C45 120.8(9) . . ?
C37 C32 C40 120.2(7) . . ?
C18 C33 C1 134.0(7) . . ?
C18 C33 S1 107.2(5) . . ?
C1 C33 S1 118.7(6) . . ?
F8 C34 C29 120.6(8) . . ?
F8 C34 C36 120.1(7) . . ?
C29 C34 C36 119.2(8) . . ?
Cl2A C55 Cl1 124.7(9) . . ?
Cl1 C55 Cl2B 93.6(8) . . ?
Cl4 C56 Cl3 110.7(12) . . ?

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
C28 C39 C40 C32 1.3(11) . . . . ?
C28 C39 C40 C3 -174.7(7) . . . . ?
C32 C37 C42 C28 3.3(13) . . . . ?
F10 C36 C45 F7 0.3(11) . . . . ?
C34 C36 C45 F7 -179.9(7) . . . . ?
F10 C36 C45 C31 -179.7(6) . . . . ?
C34 C36 C45 C31 0.1(11) . . . . ?
N3 C43 C46 C22 1.9(10) . . . . ?
C11 C43 C46 C22 -175.8(9) . . . . ?
C52 C38 C50 C53 1.1(13) . . . . ?
C52 C38 C50 C1 -178.1(8) . . . . ?
C50 C38 C52 C54 -1.1(14) . . . . ?
C38 C50 C53 C47 0.8(12) . . . . ?
C1 C50 C53 C47 -179.9(8) . . . . ?
C54 C47 C53 C50 -2.8(14) . . . . ?
C38 C52 C54 C47 -1.0(16) . . . . ?
C53 C47 C54 C52 2.9(15) . . . . ?
C23 C35 S1 C33 15.1(6) . . . . ?
C3 C35 S1 C33 -165.8(7) . . . . ?
C23 C35 S1 Pd1 136.3(5) . . . . ?
C3 C35 S1 Pd1 -44.6(7) . . . . ?
C38 C50 C1 C6 -57.2(10) . . . . ?
C53 C50 C1 C6 123.6(8) . . . . ?
C38 C50 C1 C33 122.8(8) . . . . ?
C53 C50 C1 C33 -56.5(10) . . . . ?
C24 N1 C2 C3 175.6(8) . . . . ?
Pd1 N1 C2 C3 -11.5(14) . . . . ?
C24 N1 C2 C9 -1.9(10) . . . . ?
Pd1 N1 C2 C9 171.0(7) . . . . ?
C11 C43 N3 C6 176.2(8) . . . . ?
C46 C43 N3 C6 -1.4(10) . . . . ?
C11 C43 N3 Pd1 -14.2(13) . . . . ?
C46 C43 N3 Pd1 168.2(6) . . . . ?
C23 C35 C3 C2 -162.3(8) . . . . ?
S1 C35 C3 C2 18.8(11) . . . . ?
C23 C35 C3 C40 14.3(13) . . . . ?
S1 C35 C3 C40 -164.5(6) . . . . ?
N1 C2 C3 C35 12.2(13) . . . . ?
C9 C2 C3 C35 -170.5(8) . . . . ?
N1 C2 C3 C40 -164.3(8) . . . . ?
C9 C2 C3 C40 12.9(12) . . . . ?
C32 C40 C3 C35 -119.9(8) . . . . ?
C39 C40 C3 C35 56.0(10) . . . . ?
C32 C40 C3 C2 56.9(10) . . . . ?
C39 C40 C3 C2 -127.2(8) . . . . ?
C12 N8 C4 C11 176.6(8) . . . . ?
Pd1 N8 C4 C11 -5.2(12) . . . . ?
C12 N8 C4 C14 -2.4(9) . . . . ?
Pd1 N8 C4 C14 175.8(6) . . . . ?
C33 C1 C6 N3 -17.2(13) . . . . ?
C50 C1 C6 N3 162.7(8) . . . . ?
C33 C1 C6 C22 168.9(8) . . . . ?
C50 C1 C6 C22 -11.1(12) . . . . ?
C43 N3 C6 C1 -174.0(8) . . . . ?
Pd1 N3 C6 C1 17.2(14) . . . . ?
C43 N3 C6 C22 0.5(10) . . . . ?
Pd1 N3 C6 C22 -168.3(7) . . . . ?
C12 C49 C7 C8 -66.1(10) . . . . ?
C24 C49 C7 C8 113.6(8) . . . . ?
C12 C49 C7 C19 114.5(8) . . . . ?
C24 C49 C7 C19 -65.8(9) . . . . ?
C19 C7 C8 F1 -177.8(6) . . . . ?
C49 C7 C8 F1 2.9(10) . . . . ?
C19 C7 C8 C27 2.6(10) . . . . ?
C49 C7 C8 C27 -176.8(7) . . . . ?
N1 C2 C9 C16 1.2(11) . . . . ?
C3 C2 C9 C16 -176.5(8) . . . . ?
N3 C43 C11 C4 7.3(14) . . . . ?
C46 C43 C11 C4 -175.4(8) . . . . ?
N3 C43 C11 C15 -172.6(8) . . . . ?
C46 C43 C11 C15 4.6(12) . . . . ?
N8 C4 C11 C43 3.4(13) . . . . ?
C14 C4 C11 C43 -177.7(8) . . . . ?
N8 C4 C11 C15 -176.7(7) . . . . ?
C14 C4 C11 C15 2.2(12) . . . . ?
C4 N8 C12 C49 -176.3(8) . . . . ?
Pd1 N8 C12 C49 5.5(12) . . . . ?
C4 N8 C12 C5 2.8(9) . . . . ?
Pd1 N8 C12 C5 -175.4(5) . . . . ?
C24 C49 C12 N8 -3.4(13) . . . . ?
C7 C49 C12 N8 176.2(7) . . . . ?
C24 C49 C12 C5 177.7(7) . . . . ?
C7 C49 C12 C5 -2.7(12) . . . . ?
C14 C5 C12 N8 -2.1(9) . . . . ?
C14 C5 C12 C49 177.0(8) . . . . ?
C12 C5 C14 C4 0.6(9) . . . . ?
N8 C4 C14 C5 1.1(10) . . . . ?
C11 C4 C14 C5 -177.9(8) . . . . ?
C43 C11 C15 C31 62.6(10) . . . . ?
C4 C11 C15 C31 -117.3(8) . . . . ?
C43 C11 C15 C29 -113.8(8) . . . . ?
C4 C11 C15 C29 66.3(10) . . . . ?
C2 C9 C16 C24 0.0(10) . . . . ?
C8 C7 C19 F4 178.5(6) . . . . ?
C49 C7 C19 F4 -2.1(10) . . . . ?
C8 C7 C19 C26 -1.3(10) . . . . ?
C49 C7 C19 C26 178.1(6) . . . . ?
C21 C17 C20 C10 -1.7(8) . . . . ?
C48 C17 C20 C10 177.8(9) . . . . ?
C21 C17 C20 C51 -178.4(9) . . . . ?
C48 C17 C20 C51 1.1(12) . . . . ?
C44 C10 C20 C17 -179.6(11) . . . . ?
C30 C10 C20 C17 -0.6(11) . . . . ?
C44 C10 C20 C51 -2.9(18) . . . . ?
C30 C10 C20 C51 176.1(8) . . . . ?
C20 C17 C21 C30 3.3(11) . . . . ?
C48 C17 C21 C30 -176.2(8) . . . . ?
C20 C17 C21 C41 179.3(10) . . . . ?
C48 C17 C21 C41 -0.1(17) . . . . ?
C43 C46 C22 C6 -1.5(11) . . . . ?
C1 C6 C22 C46 175.6(8) . . . . ?
N3 C6 C22 C46 0.6(11) . . . . ?
C33 C18 C23 C35 0.2(10) . . . . ?
C3 C35 C23 C18 169.8(8) . . . . ?
S1 C35 C23 C18 -11.3(9) . . . . ?
C2 N1 C24 C49 -173.9(7) . . . . ?
Pd1 N1 C24 C49 12.7(12) . . . . ?
C2 N1 C24 C16 1.9(9) . . . . ?
Pd1 N1 C24 C16 -171.5(6) . . . . ?
C12 C49 C24 N1 -6.6(13) . . . . ?
C7 C49 C24 N1 173.8(8) . . . . ?
C12 C49 C24 C16 178.2(7) . . . . ?
C7 C49 C24 C16 -1.4(11) . . . . ?
C9 C16 C24 N1 -1.2(10) . . . . ?
C9 C16 C24 C49 174.7(8) . . . . ?
F6 C13 C26 F3 0.4(11) . . . . ?
C27 C13 C26 F3 -179.0(6) . . . . ?
F6 C13 C26 C19 179.4(6) . . . . ?
C27 C13 C26 C19 0.0(11) . . . . ?
F4 C19 C26 F3 -0.7(9) . . . . ?
C7 C19 C26 F3 179.1(6) . . . . ?
F4 C19 C26 C13 -179.7(6) . . . . ?
C7 C19 C26 C13 0.1(10) . . . . ?
F1 C8 C27 F5 -2.8(10) . . . . ?
C7 C8 C27 F5 176.9(6) . . . . ?
F1 C8 C27 C13 177.8(6) . . . . ?
C7 C8 C27 C13 -2.5(11) . . . . ?
C26 C13 C27 F5 -178.3(6) . . . . ?
F6 C13 C27 F5 2.4(10) . . . . ?
C26 C13 C27 C8 1.2(11) . . . . ?
F6 C13 C27 C8 -178.2(6) . . . . ?
C37 C42 C28 C39 -2.5(12) . . . . ?
C40 C39 C28 C42 0.2(12) . . . . ?
C31 C15 C29 F2 179.9(6) . . . . ?
C11 C15 C29 F2 -3.6(11) . . . . ?
C31 C15 C29 C34 -0.3(11) . . . . ?
C11 C15 C29 C34 176.2(7) . . . . ?
C17 C21 C30 C25 178.8(8) . . . . ?
C41 C21 C30 C25 2.9(19) . . . . ?
C17 C21 C30 C10 -3.7(15) . . . . ?
C41 C21 C30 C10 -179.6(8) . . . . ?
C44 C10 C30 C25 -0.8(18) . . . . ?
C20 C10 C30 C25 -179.8(8) . . . . ?
C44 C10 C30 C21 -178.4(8) . . . . ?
C20 C10 C30 C21 2.7(15) . . . . ?
C29 C15 C31 F9 -179.3(6) . . . . ?
C11 C15 C31 F9 4.2(10) . . . . ?
C29 C15 C31 C45 0.1(10) . . . . ?
C11 C15 C31 C45 -176.4(6) . . . . ?
F7 C45 C31 F9 -0.6(10) . . . . ?
C36 C45 C31 F9 179.4(6) . . . . ?
F7 C45 C31 C15 180.0(6) . . . . ?
C36 C45 C31 C15 0.0(11) . . . . ?
C42 C37 C32 C40 -1.8(13) . . . . ?
C39 C40 C32 C37 -0.4(11) . . . . ?
C3 C40 C32 C37 175.5(7) . . . . ?
C23 C18 C33 C1 -167.1(8) . . . . ?
C23 C18 C33 S1 10.9(8) . . . . ?
C6 C1 C33 C18 162.1(8) . . . . ?
C50 C1 C33 C18 -17.9(13) . . . . ?
C6 C1 C33 S1 -15.8(11) . . . . ?
C50 C1 C33 S1 164.3(6) . . . . ?
C35 S1 C33 C18 -14.8(6) . . . . ?
Pd1 S1 C33 C18 -135.5(5) . . . . ?
C35 S1 C33 C1 163.6(6) . . . . ?
Pd1 S1 C33 C1 42.8(7) . . . . ?
F2 C29 C34 F8 1.5(11) . . . . ?
C15 C29 C34 F8 -178.3(7) . . . . ?
F2 C29 C34 C36 -179.8(7) . . . . ?
C15 C29 C34 C36 0.4(12) . . . . ?
F10 C36 C34 F8 -1.8(11) . . . . ?
C45 C36 C34 F8 178.4(7) . . . . ?
F10 C36 C34 C29 179.5(7) . . . . ?
C45 C36 C34 C29 -0.3(11) . . . . ?

_refine_diff_density_max         1.288
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_mf_30-3_a
_database_code_depnum_ccdc_archive 'CCDC 2280004'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N3 Pd S, C10 N5, C H Cl3'
_chemical_formula_sum            'C55 H29 Cl3 N8 Pd S'
_chemical_formula_weight         1046.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7021 1.2812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1532 0.1619 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1812 0.2072 '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                   14.7468(4)
_cell_length_b                   17.6065(4)
_cell_length_c                   20.5210(4)
_cell_angle_alpha                69.671(2)
_cell_angle_beta                 82.618(2)
_cell_angle_gamma                65.328(2)
_cell_volume                     4539.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    49257
_cell_measurement_theta_min      1.207
_cell_measurement_theta_max      29.234

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.962
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.81070
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            49257
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.207
_diffrn_reflns_theta_max         29.234
_diffrn_reflns_theta_full        29.106
_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             16604
_reflns_number_gt                14850
_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+43.6219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00034(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16604
_refine_ls_number_parameters     1258
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 1.2343(4) 0.1108(3) 0.1502(2) 0.0280(11) Uani 1 1 d . . . . .
N1 N 0.2504(5) 0.9404(3) 0.8329(2) 0.0367(14) Uani 1 1 d . . . . .
N20 N 1.1853(7) 0.3010(6) 0.1013(4) 0.0225(15) Uani 0.549(6) 1 d . . P A 1
S5 S 1.1255(3) 0.3041(2) 0.09356(16) 0.0282(11) Uani 0.451(6) 1 d . . P A 2
N19 N 1.1711(9) 0.1139(8) 0.2889(6) 0.0225(15) Uani 0.451(6) 1 d . . P A 3
S2 S 1.1148(3) 0.12432(18) 0.27571(14) 0.0274(9) Uani 0.549(6) 1 d . . P A 4
N18 N 0.3059(7) 0.7517(6) 0.8761(4) 0.0213(15) Uani 0.594(6) 1 d . . P B 5
S4 S 0.3641(4) 0.7420(3) 0.8857(2) 0.0342(14) Uani 0.406(6) 1 d . . P B 6
N21 N 0.3083(10) 0.9404(8) 0.6940(6) 0.0213(15) Uani 0.406(6) 1 d . . P B 7
S6 S 0.3644(2) 0.93726(17) 0.70220(12) 0.0264(9) Uani 0.594(6) 1 d . . P B 8
C1 C 0.1077(5) 0.8960(4) 1.0391(3) 0.0276(13) Uani 1 1 d . . . . .
H1 H 0.0619 0.9351 1.0015 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0780(5) 0.8917(4) 1.1070(3) 0.0316(14) Uani 1 1 d . . . . .
H2 H 0.0124 0.9289 1.1154 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1432(5) 0.8337(4) 1.1621(3) 0.0336(15) Uani 1 1 d . . . . .
H3 H 0.1222 0.8303 1.2084 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2384(6) 0.7810(5) 1.1496(3) 0.0378(16) Uani 1 1 d . . . . .
H4 H 0.2836 0.7411 1.1874 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2689(5) 0.7858(4) 1.0822(3) 0.0349(15) Uani 1 1 d . . . . .
H5 H 0.3351 0.7492 1.0742 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2041(4) 0.8432(4) 1.0263(3) 0.0261(12) Uani 1 1 d . . . . .
C7 C 0.2367(5) 0.8447(4) 0.9539(3) 0.0286(13) Uani 1 1 d . . . . .
C8 C 0.2331(5) 0.9248(4) 0.9044(3) 0.0268(13) Uani 1 1 d . . . . .
C9 C 0.2046(4) 1.0049(4) 0.9186(3) 0.0263(12) Uani 1 1 d . . . . .
H9 H 0.1887 1.0124 0.9629 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2039(5) 1.0691(4) 0.8580(3) 0.0276(13) Uani 1 1 d . . . . .
H10 H 0.1869 1.1293 0.8525 0.031(17) Uiso 1 1 calc R . . . .
C11 C 0.2332(5) 1.0306(4) 0.8035(3) 0.0281(13) Uani 1 1 d . . . . .
C12 C 0.2358(5) 1.0774(4) 0.7326(3) 0.0299(14) Uani 1 1 d . . . . .
C13 C 0.1938(5) 1.1762(4) 0.7094(3) 0.0302(14) Uani 1 1 d . . . . .
C14 C 0.0980(5) 1.2254(4) 0.7257(3) 0.0359(15) Uani 1 1 d . . . . .
H14 H 0.0577 1.1965 0.7535 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0605(7) 1.3177(5) 0.7013(4) 0.048(2) Uani 1 1 d . . . . .
H15 H -0.0057 1.3514 0.7118 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1187(8) 1.3594(5) 0.6625(4) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.0931 1.4222 0.6464 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2146(8) 1.3113(6) 0.6463(4) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.2545 1.3409 0.6189 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2524(6) 1.2201(5) 0.6698(3) 0.0423(18) Uani 1 1 d . . . . .
H18 H 0.3187 1.1871 0.6589 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2722(5) 1.0389(4) 0.6813(3) 0.0331(14) Uani 1 1 d . . . . .
C20 C 0.2642(5) 1.0756(4) 0.6080(3) 0.0286(13) Uani 1 1 d . . . . .
H20 H 0.2314 1.1369 0.5834 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3096(4) 1.0119(4) 0.5765(3) 0.0252(12) Uani 1 1 d . . . . .
H21 H 0.3113 1.0235 0.5277 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3533(6) 0.9271(5) 0.6260(3) 0.0377(16) Uani 1 1 d . . . . .
C23 C 0.3998(5) 0.8446(4) 0.6178(3) 0.0279(13) Uani 1 1 d . . . . .
C24 C 0.4262(5) 0.8401(4) 0.5456(3) 0.0301(13) Uani 1 1 d . . . . .
C25 C 0.4817(5) 0.8842(4) 0.5043(3) 0.0324(14) Uani 1 1 d . . . . .
H25 H 0.5025 0.9185 0.5211 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5072(5) 0.8788(5) 0.4382(3) 0.0401(16) Uani 1 1 d . . . . .
H26 H 0.5454 0.9095 0.4097 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4777(5) 0.8293(5) 0.4138(3) 0.0371(16) Uani 1 1 d . . . . .
H27 H 0.4960 0.8255 0.3685 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4216(5) 0.7849(4) 0.4545(3) 0.0335(14) Uani 1 1 d . . . . .
H28 H 0.4011 0.7506 0.4375 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3953(5) 0.7910(4) 0.5206(3) 0.0297(13) Uani 1 1 d . . . . .
H29 H 0.3559 0.7612 0.5487 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4227(4) 0.7632(4) 0.6725(3) 0.0248(12) Uani 1 1 d . . . . .
C31 C 0.4831(4) 0.6785(4) 0.6656(3) 0.0289(13) Uani 1 1 d . . . . .
H31 H 0.5190 0.6680 0.6256 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4803(5) 0.6167(4) 0.7254(3) 0.0293(13) Uani 1 1 d . . . . .
H32 H 0.5138 0.5546 0.7352 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4180(5) 0.6606(4) 0.7721(3) 0.0263(13) Uani 1 1 d . . . . .
C34 C 0.3902(5) 0.6177(4) 0.8372(3) 0.0292(13) Uani 1 1 d . . . . .
C35 C 0.4127(5) 0.5217(4) 0.8554(3) 0.0290(13) Uani 1 1 d . . . . .
C36 C 0.3776(5) 0.4925(4) 0.8132(3) 0.0326(14) Uani 1 1 d . . . . .
H36 H 0.3400 0.5339 0.7722 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3967(5) 0.4038(5) 0.8302(4) 0.0387(16) Uani 1 1 d . . . . .
H37 H 0.3733 0.3840 0.8008 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4506(5) 0.3440(4) 0.8910(4) 0.0379(16) Uani 1 1 d . . . . .
H38 H 0.4644 0.2830 0.9029 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4835(5) 0.3719(5) 0.9333(3) 0.0367(16) Uani 1 1 d . . . . .
H39 H 0.5190 0.3304 0.9750 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4660(5) 0.4600(4) 0.9165(3) 0.0313(14) Uani 1 1 d . . . . .
H40 H 0.4901 0.4788 0.9463 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3425(5) 0.6583(5) 0.8874(3) 0.0362(15) Uani 1 1 d . . . . .
C42 C 0.3047(4) 0.6222(4) 0.9524(3) 0.0250(12) Uani 1 1 d . . . . .
H42 H 0.3072 0.5639 0.9706 0.030 Uiso 1 1 calc R U . . .
C43 C 0.2643(4) 0.6844(4) 0.9846(3) 0.0262(13) Uani 1 1 d . . . . .
H43 H 0.2359 0.6754 1.0294 0.031 Uiso 1 1 calc R U . . .
C44 C 0.2707(5) 0.7646(4) 0.9417(3) 0.0321(14) Uani 1 1 d . . . . .
N3 N 0.3857(4) 0.7517(3) 0.7396(2) 0.0270(11) Uani 1 1 d . . . . .
Pd1 Pd 0.32233(3) 0.84421(3) 0.78766(2) 0.02227(13) Uani 1 1 d . . . . .
C45 C 0.5625(5) 0.8039(4) 0.8388(3) 0.0330(14) Uani 1 1 d . . . . .
C46 C 0.5141(5) 0.8225(5) 0.8998(3) 0.0355(15) Uani 1 1 d . . . . .
C47 C 0.5716(5) 0.8681(4) 0.7768(3) 0.0342(15) Uani 1 1 d . . . . .
C48 C 0.5320(6) 0.9607(5) 0.7641(4) 0.0401(16) Uani 1 1 d . . . . .
C49 C 0.6212(5) 0.8249(5) 0.7282(3) 0.0343(15) Uani 1 1 d . . . . .
C50 C 0.6412(6) 0.8648(5) 0.6581(4) 0.0413(16) Uani 1 1 d . . . . .
C51 C 0.6449(5) 0.7340(5) 0.7606(3) 0.0352(15) Uani 1 1 d . . . . .
C52 C 0.6987(5) 0.6681(5) 0.7301(4) 0.0406(16) Uani 1 1 d . . . . .
C53 C 0.6081(5) 0.7209(4) 0.8286(3) 0.0329(14) Uani 1 1 d . . . . .
C54 C 0.6129(5) 0.6390(5) 0.8759(3) 0.0377(16) Uani 1 1 d . . . . .
N4 N 0.4735(5) 0.8380(4) 0.9476(3) 0.0440(15) Uani 1 1 d . . . . .
N5 N 0.4998(5) 1.0354(4) 0.7528(3) 0.0531(17) Uani 1 1 d . . . . .
N6 N 0.6566(5) 0.8957(5) 0.6012(3) 0.0482(16) Uani 1 1 d . . . . .
N7 N 0.7456(6) 0.6158(5) 0.7043(4) 0.062(2) Uani 1 1 d . . . . .
N8 N 0.6149(5) 0.5723(4) 0.9145(3) 0.0501(16) Uani 1 1 d . . . . .
C55 C 1.0797(5) 0.2718(5) 0.4567(3) 0.0375(15) Uani 1 1 d . . . . .
H55 H 1.1200 0.3011 0.4293 0.045 Uiso 1 1 calc R U . . .
C56 C 1.0531(6) 0.2768(5) 0.5227(4) 0.0457(18) Uani 1 1 d . . . . .
H56 H 1.0746 0.3101 0.5402 0.055 Uiso 1 1 calc R U . . .
C57 C 0.9958(6) 0.2341(5) 0.5630(4) 0.048(2) Uani 1 1 d . . . . .
H57 H 0.9777 0.2380 0.6083 0.058 Uiso 1 1 calc R U . . .
C58 C 0.9646(6) 0.1859(5) 0.5383(3) 0.0462(19) Uani 1 1 d . . . . .
H58 H 0.9256 0.1559 0.5665 0.055 Uiso 1 1 calc R U . . .
C59 C 0.9899(5) 0.1806(5) 0.4718(3) 0.0387(16) Uani 1 1 d . . . . .
H59 H 0.9677 0.1474 0.4548 0.046 Uiso 1 1 calc R U . . .
C60 C 1.0477(5) 0.2238(4) 0.4301(3) 0.0303(14) Uani 1 1 d . . . . .
C61 C 1.0765(5) 0.2177(4) 0.3595(3) 0.0276(13) Uani 1 1 d . . . . .
C62 C 1.0568(4) 0.2970(4) 0.3036(3) 0.0249(12) Uani 1 1 d . . . . .
C63 C 0.9962(5) 0.3830(4) 0.3076(3) 0.0299(13) Uani 1 1 d . . . . .
H63 H 0.9589 0.3954 0.3467 0.036 Uiso 1 1 calc R U . . .
C64 C 1.0008(5) 0.4433(4) 0.2474(3) 0.0309(14) Uani 1 1 d . . . . .
H64 H 0.9673 0.5056 0.2362 0.037 Uiso 1 1 calc R U . . .
C65 C 1.0651(5) 0.3972(4) 0.2027(3) 0.0271(13) Uani 1 1 d . . . . .
C66 C 1.0955(5) 0.4375(4) 0.1367(3) 0.0321(14) Uani 1 1 d . . . . .
C67 C 1.0733(5) 0.5337(4) 0.1166(3) 0.0318(14) Uani 1 1 d . . . . .
C68 C 1.1033(6) 0.5661(5) 0.1588(4) 0.0437(18) Uani 1 1 d . . . . .
H68 H 1.1383 0.5267 0.2012 0.052 Uiso 1 1 calc R U . . .
C69 C 1.0827(7) 0.6551(6) 0.1397(5) 0.060(3) Uani 1 1 d . . . . .
H69 H 1.1028 0.6767 0.1693 0.072 Uiso 1 1 calc R U . . .
C70 C 1.0332(6) 0.7123(5) 0.0781(5) 0.059(3) Uani 1 1 d . . . . .
H70 H 1.0193 0.7734 0.0648 0.071 Uiso 1 1 calc R U . . .
C71 C 1.0039(5) 0.6810(5) 0.0358(5) 0.051(2) Uani 1 1 d . . . . .
H71 H 0.9695 0.7209 -0.0067 0.061 Uiso 1 1 calc R U . . .
C72 C 1.0236(5) 0.5922(4) 0.0537(4) 0.0367(15) Uani 1 1 d . . . . .
H72 H 1.0036 0.5712 0.0236 0.044 Uiso 1 1 calc R U . . .
C73 C 1.1475(6) 0.3937(4) 0.0900(3) 0.0382(16) Uani 1 1 d . . . . .
C74 C 1.1903(4) 0.4262(4) 0.0258(3) 0.0253(12) Uani 1 1 d . . . . .
H74 H 1.1879 0.4845 0.0060 0.030 Uiso 1 1 calc R U . . .
C75 C 1.2350(4) 0.3608(4) -0.0028(3) 0.0271(13) Uani 1 1 d . . . . .
H75 H 1.2688 0.3671 -0.0458 0.033 Uiso 1 1 calc R U . . .
C76 C 1.2250(5) 0.2826(4) 0.0394(3) 0.0339(15) Uani 1 1 d . . . . .
C77 C 1.2598(4) 0.1999(4) 0.0293(3) 0.0266(13) Uani 1 1 d . . . . .
C78 C 1.2995(5) 0.1959(4) -0.0403(3) 0.0263(13) Uani 1 1 d . . . . .
C79 C 1.2426(5) 0.2550(4) -0.1001(3) 0.0289(13) Uani 1 1 d . . . . .
H79 H 1.1788 0.2988 -0.0963 0.035 Uiso 1 1 calc R U . . .
C80 C 1.2782(5) 0.2502(4) -0.1651(3) 0.0304(14) Uani 1 1 d . . . . .
H80 H 1.2390 0.2912 -0.2056 0.037 Uiso 1 1 calc R U . . .
C81 C 1.3697(5) 0.1868(4) -0.1713(3) 0.0322(14) Uani 1 1 d . . . . .
H81 H 1.3932 0.1831 -0.2158 0.039 Uiso 1 1 calc R U . . .
C82 C 1.4278(5) 0.1279(5) -0.1123(3) 0.0331(14) Uani 1 1 d . . . . .
H82 H 1.4916 0.0844 -0.1166 0.040 Uiso 1 1 calc R U . . .
C83 C 1.3930(5) 0.1323(4) -0.0473(3) 0.0289(13) Uani 1 1 d . . . . .
H83 H 1.4331 0.0918 -0.0071 0.035 Uiso 1 1 calc R U . . .
C84 C 1.2575(4) 0.1228(4) 0.0805(3) 0.0242(12) Uani 1 1 d . . . . .
C85 C 1.2838(4) 0.0408(4) 0.0684(3) 0.0254(12) Uani 1 1 d . . . . .
H85 H 1.3015 0.0308 0.0251 0.030 Uiso 1 1 calc R U . . .
C86 C 1.2791(4) -0.0193(4) 0.1290(3) 0.0249(12) Uani 1 1 d . . . . .
H86 H 1.2933 -0.0795 0.1360 0.030 Uiso 1 1 calc R U . . .
C87 C 1.2489(4) 0.0226(4) 0.1814(3) 0.0227(12) Uani 1 1 d . . . . .
C88 C 1.2445(5) -0.0222(4) 0.2525(3) 0.0285(13) Uani 1 1 d . . . . .
C89 C 1.2863(5) -0.1203(4) 0.2768(3) 0.0270(13) Uani 1 1 d . . . . .
C90 C 1.3834(5) -0.1686(4) 0.2609(3) 0.0289(13) Uani 1 1 d . . . . .
H90 H 1.4231 -0.1386 0.2337 0.035 Uiso 1 1 calc R U . . .
C91 C 1.4225(5) -0.2598(4) 0.2843(3) 0.0345(15) Uani 1 1 d . . . . .
H91 H 1.4885 -0.2921 0.2725 0.041 Uiso 1 1 calc R U . . .
C92 C 1.3669(5) -0.3043(4) 0.3243(3) 0.0344(15) Uani 1 1 d . . . . .
H92 H 1.3948 -0.3671 0.3411 0.041 Uiso 1 1 calc R U . . .
C93 C 1.2702(5) -0.2576(4) 0.3404(3) 0.0340(15) Uani 1 1 d . . . . .
H93 H 1.2311 -0.2884 0.3673 0.041 Uiso 1 1 calc R U . . .
C94 C 1.2300(5) -0.1661(4) 0.3173(3) 0.0272(13) Uani 1 1 d . . . . .
H94 H 1.1637 -0.1343 0.3291 0.033 Uiso 1 1 calc R U . . .
C95 C 1.2025(5) 0.0206(4) 0.3022(3) 0.0326(14) Uani 1 1 d . . . . .
C96 C 1.2055(5) -0.0152(4) 0.3757(3) 0.0298(13) Uani 1 1 d . . . . .
H96 H 1.2357 -0.0765 0.4012 0.036 Uiso 1 1 calc R U . . .
C97 C 1.1598(4) 0.0492(4) 0.4050(3) 0.0267(13) Uani 1 1 d . . . . .
H97 H 1.1536 0.0390 0.4537 0.032 Uiso 1 1 calc R U . . .
C98 C 1.1225(5) 0.1336(4) 0.3535(3) 0.0346(15) Uani 1 1 d . . . . .
N9 N 1.0961(4) 0.3069(3) 0.2371(2) 0.0269(11) Uani 1 1 d . . . . .
Pd2 Pd 1.16275(3) 0.20951(3) 0.19297(2) 0.02349(14) Uani 1 1 d . . . . .
C99 C 0.8878(5) 0.1331(4) 0.2993(3) 0.0347(15) Uani 1 1 d . . . . .
C100 C 0.8714(5) 0.0916(5) 0.3699(4) 0.0388(16) Uani 1 1 d . . . . .
C101 C 0.9298(5) 0.0916(4) 0.2489(3) 0.0361(15) Uani 1 1 d . . . . .
C102 C 0.9613(5) -0.0001(5) 0.2599(3) 0.0366(15) Uani 1 1 d . . . . .
C103 C 0.9375(5) 0.1546(4) 0.1865(3) 0.0367(15) Uani 1 1 d . . . . .
C104 C 0.9816(5) 0.1378(4) 0.1246(4) 0.0356(15) Uani 1 1 d . . . . .
C105 C 0.8983(5) 0.2375(4) 0.1981(3) 0.0315(14) Uani 1 1 d . . . . .
C106 C 0.8923(5) 0.3196(5) 0.1508(3) 0.0349(15) Uani 1 1 d . . . . .
C107 C 0.8671(5) 0.2236(4) 0.2677(3) 0.0325(14) Uani 1 1 d . . . . .
C108 C 0.8215(5) 0.2882(5) 0.3008(3) 0.0353(15) Uani 1 1 d . . . . .
N12 N 0.8577(5) 0.0611(5) 0.4272(3) 0.0490(16) Uani 1 1 d . . . . .
N13 N 0.9864(5) -0.0746(4) 0.2708(3) 0.0443(14) Uani 1 1 d . . . . .
N14 N 1.0197(5) 0.1210(4) 0.0765(3) 0.0446(15) Uani 1 1 d . . . . .
N15 N 0.8888(5) 0.3875(4) 0.1135(3) 0.0429(14) Uani 1 1 d . . . . .
N16 N 0.7839(5) 0.3406(5) 0.3274(3) 0.0511(17) Uani 1 1 d . . . . .
Cl1 Cl 0.7205(6) 0.3820(3) 0.4824(2) 0.146(3) Uani 0.638(5) 1 d . . P C 9
Cl2 Cl 0.5143(4) 0.4564(4) 0.4310(3) 0.0970(17) Uiso 0.638(5) 1 d . . P C 9
Cl3 Cl 0.6510(5) 0.5476(4) 0.3688(3) 0.1062(18) Uiso 0.638(5) 1 d . . P C 9
C109 C 0.6386(12) 0.4459(10) 0.4148(8) 0.062(4) Uiso 0.638(5) 1 d . . P C 9
H111 H 0.6617 0.4124 0.3810 0.074 Uiso 0.638(5) 1 calc R U P C 9
Cl10 Cl 0.8031(7) 0.4346(6) 0.4524(5) 0.093(2) Uiso 0.362(5) 1 d . . P C 10
Cl11 Cl 0.5652(7) 0.4573(6) 0.4662(5) 0.093(2) Uiso 0.362(5) 1 d . . P C 10
Cl12 Cl 0.6145(7) 0.5718(6) 0.4026(5) 0.093(2) Uiso 0.362(5) 1 d . . P C 10
C111 C 0.6858(18) 0.4582(15) 0.4160(12) 0.051(5) Uiso 0.362(5) 1 d . . P C 10
H112 H 0.6932 0.4420 0.3730 0.061 Uiso 0.362(5) 1 calc R U P C 10
C110 C 0.7833(9) 0.5470(6) 0.5826(5) 0.079(3) Uani 1 1 d . . . . .
H113 H 0.8078 0.5651 0.6156 0.095 Uiso 1 1 calc R U . . .
Cl13 Cl 0.8855(3) 0.5055(2) 0.53508(17) 0.1245(15) Uani 1 1 d . . . . .
Cl14 Cl 0.6942(2) 0.6421(3) 0.53182(14) 0.154(2) Uani 1 1 d . . . . .
Cl15 Cl 0.7484(4) 0.4626(3) 0.6346(2) 0.157(2) 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
N11 C87 1.390(7) . ?
N11 C84 1.391(7) . ?
N11 Pd2 2.049(5) . ?
N1 C8 1.407(7) . ?
N1 C11 1.409(8) . ?
N1 Pd1 2.048(5) . ?
N20 C76 1.413(11) . ?
N20 C73 1.427(11) . ?
N20 Pd2 2.104(9) . ?
S5 C76 1.714(7) . ?
S5 C73 1.714(7) . ?
S5 Pd2 2.098(3) . ?
N19 C95 1.440(13) . ?
N19 C98 1.503(12) . ?
N19 Pd2 2.077(11) . ?
S2 C95 1.681(7) . ?
S2 C98 1.683(6) . ?
S2 Pd2 2.107(3) . ?
N18 C44 1.437(10) . ?
N18 C41 1.442(11) . ?
N18 Pd1 2.042(9) . ?
S4 C41 1.622(8) . ?
S4 C44 1.683(7) . ?
S4 Pd1 2.132(4) . ?
N21 C22 1.515(13) . ?
N21 C19 1.521(14) . ?
N21 Pd1 2.038(12) . ?
S6 C22 1.669(7) . ?
S6 C19 1.680(7) . ?
S6 Pd1 2.172(2) . ?
C1 C6 1.387(8) . ?
C1 C2 1.390(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.496(8) . ?
C7 C44 1.388(9) . ?
C7 C8 1.406(9) . ?
C8 C9 1.417(8) . ?
C9 C10 1.357(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.432(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(8) . ?
C12 C19 1.378(9) . ?
C12 C13 1.496(9) . ?
C13 C14 1.385(10) . ?
C13 C18 1.395(9) . ?
C14 C15 1.397(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.416(8) . ?
C20 C21 1.374(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(9) . ?
C23 C30 1.415(8) . ?
C23 C24 1.504(8) . ?
C24 C25 1.373(9) . ?
C24 C29 1.385(9) . ?
C25 C26 1.385(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N3 1.394(7) . ?
C30 C31 1.429(8) . ?
C31 C32 1.337(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.433(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(8) . ?
C33 N3 1.395(8) . ?
C34 C41 1.405(9) . ?
C34 C35 1.494(9) . ?
C35 C36 1.389(9) . ?
C35 C40 1.401(8) . ?
C36 C37 1.387(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.355(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.417(8) . ?
C42 C43 1.359(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.415(8) . ?
C43 H43 0.9500 . ?
N3 Pd1 2.026(5) . ?
C45 C53 1.410(9) . ?
C45 C47 1.413(9) . ?
C45 C46 1.431(9) . ?
C46 N4 1.137(9) . ?
C47 C49 1.407(9) . ?
C47 C48 1.420(10) . ?
C48 N5 1.143(9) . ?
C49 C51 1.407(9) . ?
C49 C50 1.418(9) . ?
C50 N6 1.142(9) . ?
C51 C52 1.405(10) . ?
C51 C53 1.408(9) . ?
C52 N7 1.150(10) . ?
C53 C54 1.409(9) . ?
C54 N8 1.158(9) . ?
C55 C56 1.384(9) . ?
C55 C60 1.399(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.373(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.370(12) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.482(8) . ?
C61 C98 1.391(9) . ?
C61 C62 1.409(8) . ?
C62 N9 1.394(7) . ?
C62 C63 1.428(8) . ?
C63 C64 1.336(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.433(8) . ?
C64 H64 0.9500 . ?
C65 N9 1.390(7) . ?
C65 C66 1.407(8) . ?
C66 C73 1.389(9) . ?
C66 C67 1.495(8) . ?
C67 C68 1.387(9) . ?
C67 C72 1.396(10) . ?
C68 C69 1.380(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.374(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.368(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.424(8) . ?
C74 C75 1.356(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.406(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.411(9) . ?
C77 C84 1.408(8) . ?
C77 C78 1.485(8) . ?
C78 C79 1.394(9) . ?
C78 C83 1.396(8) . ?
C79 C80 1.387(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.372(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.388(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.383(8) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.433(8) . ?
C85 C86 1.340(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.433(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.405(8) . ?
C88 C95 1.405(8) . ?
C88 C89 1.485(9) . ?
C89 C90 1.392(9) . ?
C89 C94 1.394(8) . ?
C90 C91 1.380(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.369(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.381(10) . ?
C92 H92 0.9500 . ?
C93 C94 1.384(9) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.417(8) . ?
C96 C97 1.353(9) . ?
C96 H96 0.9500 . ?
C97 C98 1.417(8) . ?
C97 H97 0.9500 . ?
N9 Pd2 2.042(5) . ?
C99 C101 1.403(9) . ?
C99 C107 1.407(9) . ?
C99 C100 1.420(9) . ?
C100 N12 1.141(9) . ?
C101 C103 1.402(9) . ?
C101 C102 1.422(9) . ?
C102 N13 1.148(9) . ?
C103 C104 1.419(10) . ?
C103 C105 1.422(9) . ?
C104 N14 1.138(9) . ?
C105 C106 1.407(9) . ?
C105 C107 1.412(9) . ?
C106 N15 1.158(9) . ?
C107 C108 1.410(9) . ?
C108 N16 1.141(9) . ?
Cl1 C109 1.691(16) . ?
Cl2 C109 1.763(16) . ?
Cl3 C109 1.785(16) . ?
C109 H111 1.0000 . ?
Cl10 C111 1.80(3) . ?
Cl11 C111 1.94(3) . ?
Cl11 Cl12 2.334(13) . ?
Cl12 C111 1.76(2) . ?
C111 H112 1.0000 . ?
C110 Cl14 1.709(12) . ?
C110 Cl13 1.719(10) . ?
C110 Cl15 1.734(9) . ?
C110 H113 1.0000 . ?

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
C87 N11 C84 107.1(5) . . ?
C87 N11 Pd2 126.0(4) . . ?
C84 N11 Pd2 125.6(4) . . ?
C8 N1 C11 106.3(5) . . ?
C8 N1 Pd1 125.0(4) . . ?
C11 N1 Pd1 126.7(4) . . ?
C76 N20 C73 110.5(7) . . ?
C76 N20 Pd2 125.2(6) . . ?
C73 N20 Pd2 123.6(6) . . ?
C76 S5 C73 85.8(4) . . ?
C76 S5 Pd2 110.5(3) . . ?
C73 S5 Pd2 109.9(3) . . ?
C95 N19 C98 107.5(8) . . ?
C95 N19 Pd2 126.7(7) . . ?
C98 N19 Pd2 124.3(7) . . ?
C95 S2 C98 89.8(3) . . ?
C95 S2 Pd2 112.4(3) . . ?
C98 S2 Pd2 113.4(3) . . ?
C44 N18 C41 107.1(7) . . ?
C44 N18 Pd1 126.6(6) . . ?
C41 N18 Pd1 125.7(6) . . ?
C41 S4 C44 88.9(4) . . ?
C41 S4 Pd1 111.3(3) . . ?
C44 S4 Pd1 109.2(3) . . ?
C22 N21 C19 105.4(8) . . ?
C22 N21 Pd1 126.7(7) . . ?
C19 N21 Pd1 126.6(7) . . ?
C22 S6 C19 92.3(3) . . ?
C22 S6 Pd1 111.4(3) . . ?
C19 S6 Pd1 111.1(3) . . ?
C6 C1 C2 120.1(6) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C7 120.2(6) . . ?
C1 C6 C7 121.0(5) . . ?
C44 C7 C8 125.2(6) . . ?
C44 C7 C6 116.0(5) . . ?
C8 C7 C6 118.7(5) . . ?
C7 C8 N1 126.2(5) . . ?
C7 C8 C9 124.8(5) . . ?
N1 C8 C9 108.9(5) . . ?
C10 C9 C8 108.3(5) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
C9 C10 C11 108.4(5) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
C12 C11 N1 126.6(5) . . ?
C12 C11 C10 125.1(6) . . ?
N1 C11 C10 108.1(5) . . ?
C19 C12 C11 124.7(6) . . ?
C19 C12 C13 116.4(5) . . ?
C11 C12 C13 118.8(6) . . ?
C14 C13 C18 119.0(6) . . ?
C14 C13 C12 121.9(6) . . ?
C18 C13 C12 119.2(6) . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.3(8) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C12 C19 C20 131.5(6) . . ?
C12 C19 N21 123.9(7) . . ?
C20 C19 N21 103.0(7) . . ?
C12 C19 S6 118.5(5) . . ?
C20 C19 S6 108.2(5) . . ?
C21 C20 C19 112.0(6) . . ?
C21 C20 H20 124.0 . . ?
C19 C20 H20 124.0 . . ?
C20 C21 C22 111.3(5) . . ?
C20 C21 H21 124.4 . . ?
C22 C21 H21 124.4 . . ?
C23 C22 C21 130.6(6) . . ?
C23 C22 N21 122.9(7) . . ?
C21 C22 N21 103.7(7) . . ?
C23 C22 S6 119.0(5) . . ?
C21 C22 S6 109.3(5) . . ?
C22 C23 C30 124.8(6) . . ?
C22 C23 C24 118.2(6) . . ?
C30 C23 C24 116.9(5) . . ?
C25 C24 C29 119.7(6) . . ?
C25 C24 C23 120.1(6) . . ?
C29 C24 C23 120.2(5) . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.2(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 120.4(6) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N3 C30 C23 126.3(5) . . ?
N3 C30 C31 109.0(5) . . ?
C23 C30 C31 124.6(5) . . ?
C32 C31 C30 108.1(5) . . ?
C32 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
C31 C32 C33 108.0(5) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
C34 C33 N3 126.5(5) . . ?
C34 C33 C32 124.5(6) . . ?
N3 C33 C32 108.9(5) . . ?
C33 C34 C41 124.7(6) . . ?
C33 C34 C35 118.0(5) . . ?
C41 C34 C35 117.3(5) . . ?
C36 C35 C40 118.8(6) . . ?
C36 C35 C34 120.3(5) . . ?
C40 C35 C34 120.9(6) . . ?
C37 C36 C35 120.8(6) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.0(7) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.8(6) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 119.9(6) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C34 C41 C42 128.7(6) . . ?
C34 C41 N18 124.7(6) . . ?
C42 C41 N18 105.7(6) . . ?
C34 C41 S4 116.5(5) . . ?
C42 C41 S4 111.4(5) . . ?
C43 C42 C41 109.2(6) . . ?
C43 C42 H42 125.4 . . ?
C41 C42 H42 125.4 . . ?
C42 C43 C44 110.3(5) . . ?
C42 C43 H43 124.9 . . ?
C44 C43 H43 124.9 . . ?
C7 C44 C43 129.0(6) . . ?
C7 C44 N18 124.8(6) . . ?
C43 C44 N18 105.5(6) . . ?
C7 C44 S4 118.8(5) . . ?
C43 C44 S4 108.7(5) . . ?
C30 N3 C33 105.8(5) . . ?
C30 N3 Pd1 127.6(4) . . ?
C33 N3 Pd1 125.6(4) . . ?
N3 Pd1 N21 89.3(4) . . ?
N3 Pd1 N18 90.8(3) . . ?
N3 Pd1 N1 176.5(2) . . ?
N21 Pd1 N1 89.2(4) . . ?
N18 Pd1 N1 90.0(3) . . ?
N3 Pd1 S4 89.41(17) . . ?
N1 Pd1 S4 92.63(17) . . ?
N3 Pd1 S6 90.00(15) . . ?
N1 Pd1 S6 89.85(16) . . ?
C53 C45 C47 107.8(6) . . ?
C53 C45 C46 127.5(6) . . ?
C47 C45 C46 124.7(6) . . ?
N4 C46 C45 178.3(7) . . ?
C49 C47 C45 108.1(6) . . ?
C49 C47 C48 125.8(6) . . ?
C45 C47 C48 126.0(6) . . ?
N5 C48 C47 179.0(8) . . ?
C51 C49 C47 107.9(6) . . ?
C51 C49 C50 125.2(6) . . ?
C47 C49 C50 126.9(7) . . ?
N6 C50 C49 178.4(8) . . ?
C52 C51 C49 125.2(6) . . ?
C52 C51 C53 126.5(7) . . ?
C49 C51 C53 108.4(6) . . ?
N7 C52 C51 177.1(9) . . ?
C51 C53 C54 125.0(6) . . ?
C51 C53 C45 107.9(6) . . ?
C54 C53 C45 127.1(6) . . ?
N8 C54 C53 178.6(8) . . ?
C56 C55 C60 120.3(7) . . ?
C56 C55 H55 119.8 . . ?
C60 C55 H55 119.8 . . ?
C57 C56 C55 120.4(7) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 120.1(7) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.3(7) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C60 120.4(7) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 118.5(6) . . ?
C59 C60 C61 121.0(6) . . ?
C55 C60 C61 120.6(6) . . ?
C98 C61 C62 124.5(5) . . ?
C98 C61 C60 117.4(6) . . ?
C62 C61 C60 118.1(5) . . ?
N9 C62 C61 127.4(5) . . ?
N9 C62 C63 108.0(5) . . ?
C61 C62 C63 124.5(5) . . ?
C64 C63 C62 108.8(5) . . ?
C64 C63 H63 125.6 . . ?
C62 C63 H63 125.6 . . ?
C63 C64 C65 107.8(6) . . ?
C63 C64 H64 126.1 . . ?
C65 C64 H64 126.1 . . ?
N9 C65 C66 126.3(5) . . ?
N9 C65 C64 108.5(5) . . ?
C66 C65 C64 125.2(6) . . ?
C73 C66 C65 124.8(6) . . ?
C73 C66 C67 117.8(5) . . ?
C65 C66 C67 117.4(5) . . ?
C68 C67 C72 119.1(6) . . ?
C68 C67 C66 121.0(6) . . ?
C72 C67 C66 120.0(6) . . ?
C69 C68 C67 120.6(8) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C70 C69 C68 120.1(8) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C69 119.8(7) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 121.2(8) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C71 C72 C67 119.2(7) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
C66 C73 C74 128.8(6) . . ?
C66 C73 N20 127.1(6) . . ?
C74 C73 N20 103.3(6) . . ?
C66 C73 S5 116.2(5) . . ?
C74 C73 S5 111.6(5) . . ?
C75 C74 C73 109.3(5) . . ?
C75 C74 H74 125.4 . . ?
C73 C74 H74 125.4 . . ?
C74 C75 C76 111.2(5) . . ?
C74 C75 H75 124.4 . . ?
C76 C75 H75 124.4 . . ?
C75 C76 C77 129.7(5) . . ?
C75 C76 N20 103.4(6) . . ?
C77 C76 N20 126.2(6) . . ?
C75 C76 S5 111.3(5) . . ?
C77 C76 S5 115.4(5) . . ?
C84 C77 C76 123.9(5) . . ?
C84 C77 C78 119.3(5) . . ?
C76 C77 C78 116.8(5) . . ?
C79 C78 C83 118.6(5) . . ?
C79 C78 C77 120.2(5) . . ?
C83 C78 C77 121.2(5) . . ?
C80 C79 C78 120.5(6) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C81 C80 C79 120.3(6) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C80 C81 C82 119.9(6) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 120.1(6) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C78 120.5(6) . . ?
C82 C83 H83 119.7 . . ?
C78 C83 H83 119.7 . . ?
N11 C84 C77 127.6(5) . . ?
N11 C84 C85 108.3(5) . . ?
C77 C84 C85 124.1(5) . . ?
C86 C85 C84 108.1(5) . . ?
C86 C85 H85 125.9 . . ?
C84 C85 H85 125.9 . . ?
C85 C86 C87 108.3(5) . . ?
C85 C86 H86 125.8 . . ?
C87 C86 H86 125.8 . . ?
N11 C87 C88 127.5(5) . . ?
N11 C87 C86 108.2(5) . . ?
C88 C87 C86 124.1(5) . . ?
C87 C88 C95 123.8(6) . . ?
C87 C88 C89 118.4(5) . . ?
C95 C88 C89 117.8(5) . . ?
C90 C89 C94 118.6(6) . . ?
C90 C89 C88 120.6(5) . . ?
C94 C89 C88 120.8(5) . . ?
C91 C90 C89 120.5(6) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C92 C91 C90 120.6(6) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C91 C92 C93 119.9(6) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C92 C93 C94 120.2(6) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C93 C94 C89 120.3(6) . . ?
C93 C94 H94 119.9 . . ?
C89 C94 H94 119.9 . . ?
C88 C95 C96 129.7(6) . . ?
C88 C95 N19 124.5(7) . . ?
C96 C95 N19 103.8(6) . . ?
C88 C95 S2 118.3(5) . . ?
C96 C95 S2 110.5(5) . . ?
C97 C96 C95 111.3(6) . . ?
C97 C96 H96 124.4 . . ?
C95 C96 H96 124.4 . . ?
C96 C97 C98 111.0(5) . . ?
C96 C97 H97 124.5 . . ?
C98 C97 H97 124.5 . . ?
C61 C98 C97 130.8(6) . . ?
C61 C98 N19 124.8(7) . . ?
C97 C98 N19 102.3(7) . . ?
C61 C98 S2 117.4(5) . . ?
C97 C98 S2 110.5(5) . . ?
C65 N9 C62 106.8(5) . . ?
C65 N9 Pd2 126.1(4) . . ?
C62 N9 Pd2 126.2(4) . . ?
N9 Pd2 N11 178.0(2) . . ?
N9 Pd2 N19 90.5(3) . . ?
N11 Pd2 N19 89.0(3) . . ?
N9 Pd2 S5 90.36(16) . . ?
N11 Pd2 S5 90.56(16) . . ?
N9 Pd2 N20 90.4(3) . . ?
N11 Pd2 N20 89.7(3) . . ?
N9 Pd2 S2 89.83(15) . . ?
N11 Pd2 S2 90.47(15) . . ?
C101 C99 C107 107.6(6) . . ?
C101 C99 C100 126.6(6) . . ?
C107 C99 C100 125.8(6) . . ?
N12 C100 C99 177.3(8) . . ?
C103 C101 C99 109.1(6) . . ?
C103 C101 C102 125.5(6) . . ?
C99 C101 C102 125.4(6) . . ?
N13 C102 C101 178.0(8) . . ?
C101 C103 C104 126.2(6) . . ?
C101 C103 C105 107.3(6) . . ?
C104 C103 C105 126.4(6) . . ?
N14 C104 C103 177.2(8) . . ?
C106 C105 C107 124.6(6) . . ?
C106 C105 C103 127.7(6) . . ?
C107 C105 C103 107.7(6) . . ?
N15 C106 C105 177.7(7) . . ?
C99 C107 C108 124.9(6) . . ?
C99 C107 C105 108.3(6) . . ?
C108 C107 C105 126.8(6) . . ?
N16 C108 C107 179.5(8) . . ?
Cl1 C109 Cl2 116.3(9) . . ?
Cl1 C109 Cl3 112.8(9) . . ?
Cl2 C109 Cl3 114.4(9) . . ?
Cl1 C109 H111 103.8 . . ?
Cl2 C109 H111 103.8 . . ?
Cl3 C109 H111 103.8 . . ?
C111 Cl11 Cl12 47.7(7) . . ?
C111 Cl12 Cl11 54.4(9) . . ?
Cl12 C111 Cl10 105.3(13) . . ?
Cl12 C111 Cl11 77.9(10) . . ?
Cl10 C111 Cl11 127.0(14) . . ?
Cl12 C111 H112 113.3 . . ?
Cl10 C111 H112 113.3 . . ?
Cl11 C111 H112 113.3 . . ?
Cl14 C110 Cl13 111.4(5) . . ?
Cl14 C110 Cl15 118.7(8) . . ?
Cl13 C110 Cl15 109.7(6) . . ?
Cl14 C110 H113 105.3 . . ?
Cl13 C110 H113 105.3 . . ?
Cl15 C110 H113 105.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(9) . . . . ?
C1 C2 C3 C4 1.0(9) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C1 -0.1(10) . . . . ?
C4 C5 C6 C7 -177.3(6) . . . . ?
C2 C1 C6 C5 0.9(9) . . . . ?
C2 C1 C6 C7 178.1(6) . . . . ?
C5 C6 C7 C44 55.8(8) . . . . ?
C1 C6 C7 C44 -121.3(7) . . . . ?
C5 C6 C7 C8 -122.7(7) . . . . ?
C1 C6 C7 C8 60.2(8) . . . . ?
C44 C7 C8 N1 9.0(11) . . . . ?
C6 C7 C8 N1 -172.7(6) . . . . ?
C44 C7 C8 C9 -175.5(6) . . . . ?
C6 C7 C8 C9 2.9(9) . . . . ?
C11 N1 C8 C7 176.7(6) . . . . ?
Pd1 N1 C8 C7 -18.2(10) . . . . ?
C11 N1 C8 C9 0.6(7) . . . . ?
Pd1 N1 C8 C9 165.6(4) . . . . ?
C7 C8 C9 C10 -176.2(6) . . . . ?
N1 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C8 N1 C11 C12 -176.1(6) . . . . ?
Pd1 N1 C11 C12 19.2(10) . . . . ?
C8 N1 C11 C10 -0.9(7) . . . . ?
Pd1 N1 C11 C10 -165.6(5) . . . . ?
C9 C10 C11 C12 176.2(6) . . . . ?
C9 C10 C11 N1 0.9(7) . . . . ?
N1 C11 C12 C19 -11.5(11) . . . . ?
C10 C11 C12 C19 174.1(6) . . . . ?
N1 C11 C12 C13 166.5(6) . . . . ?
C10 C11 C12 C13 -7.9(10) . . . . ?
C19 C12 C13 C14 125.2(7) . . . . ?
C11 C12 C13 C14 -53.0(8) . . . . ?
C19 C12 C13 C18 -54.3(8) . . . . ?
C11 C12 C13 C18 127.5(6) . . . . ?
C18 C13 C14 C15 1.4(9) . . . . ?
C12 C13 C14 C15 -178.1(6) . . . . ?
C13 C14 C15 C16 -1.2(10) . . . . ?
C14 C15 C16 C17 0.7(11) . . . . ?
C15 C16 C17 C18 -0.4(12) . . . . ?
C16 C17 C18 C13 0.6(11) . . . . ?
C14 C13 C18 C17 -1.1(10) . . . . ?
C12 C13 C18 C17 178.4(6) . . . . ?
C11 C12 C19 C20 167.0(7) . . . . ?
C13 C12 C19 C20 -11.1(11) . . . . ?
C11 C12 C19 N21 4.3(12) . . . . ?
C13 C12 C19 N21 -173.8(8) . . . . ?
C11 C12 C19 S6 -30.3(9) . . . . ?
C13 C12 C19 S6 151.6(5) . . . . ?
C22 N21 C19 C12 -172.9(7) . . . . ?
Pd1 N21 C19 C12 -5.6(14) . . . . ?
C22 N21 C19 C20 20.3(10) . . . . ?
Pd1 N21 C19 C20 -172.4(8) . . . . ?
C22 S6 C19 C12 169.6(6) . . . . ?
Pd1 S6 C19 C12 55.7(6) . . . . ?
C22 S6 C19 C20 -23.9(5) . . . . ?
Pd1 S6 C19 C20 -137.9(4) . . . . ?
C12 C19 C20 C21 -177.9(7) . . . . ?
N21 C19 C20 C21 -12.6(9) . . . . ?
S6 C19 C20 C21 18.1(7) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C20 C21 C22 C23 175.0(7) . . . . ?
C20 C21 C22 N21 14.0(9) . . . . ?
C20 C21 C22 S6 -17.0(7) . . . . ?
C19 N21 C22 C23 176.1(7) . . . . ?
Pd1 N21 C22 C23 8.9(15) . . . . ?
C19 N21 C22 C21 -20.9(10) . . . . ?
Pd1 N21 C22 C21 171.8(8) . . . . ?
C19 S6 C22 C23 -166.6(6) . . . . ?
Pd1 S6 C22 C23 -52.9(7) . . . . ?
C19 S6 C22 C21 23.7(6) . . . . ?
Pd1 S6 C22 C21 137.4(4) . . . . ?
C21 C22 C23 C30 -166.5(7) . . . . ?
N21 C22 C23 C30 -8.6(12) . . . . ?
S6 C22 C23 C30 26.4(10) . . . . ?
C21 C22 C23 C24 11.9(11) . . . . ?
N21 C22 C23 C24 169.8(8) . . . . ?
S6 C22 C23 C24 -155.2(5) . . . . ?
C22 C23 C24 C25 53.6(9) . . . . ?
C30 C23 C24 C25 -127.9(7) . . . . ?
C22 C23 C24 C29 -126.9(7) . . . . ?
C30 C23 C24 C29 51.6(8) . . . . ?
C29 C24 C25 C26 -0.6(10) . . . . ?
C23 C24 C25 C26 178.9(6) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C25 C26 C27 C28 0.5(11) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
C25 C24 C29 C28 1.1(10) . . . . ?
C23 C24 C29 C28 -178.4(6) . . . . ?
C27 C28 C29 C24 -0.8(10) . . . . ?
C22 C23 C30 N3 13.9(10) . . . . ?
C24 C23 C30 N3 -164.5(6) . . . . ?
C22 C23 C30 C31 -170.6(6) . . . . ?
C24 C23 C30 C31 11.0(9) . . . . ?
N3 C30 C31 C32 2.4(7) . . . . ?
C23 C30 C31 C32 -173.8(6) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 C34 174.0(6) . . . . ?
C31 C32 C33 N3 -2.3(7) . . . . ?
N3 C33 C34 C41 -14.8(10) . . . . ?
C32 C33 C34 C41 169.6(6) . . . . ?
N3 C33 C34 C35 165.4(6) . . . . ?
C32 C33 C34 C35 -10.3(9) . . . . ?
C33 C34 C35 C36 -56.2(8) . . . . ?
C41 C34 C35 C36 123.9(7) . . . . ?
C33 C34 C35 C40 126.3(6) . . . . ?
C41 C34 C35 C40 -53.5(9) . . . . ?
C40 C35 C36 C37 -1.5(10) . . . . ?
C34 C35 C36 C37 -179.0(6) . . . . ?
C35 C36 C37 C38 1.0(10) . . . . ?
C36 C37 C38 C39 0.4(10) . . . . ?
C37 C38 C39 C40 -1.3(10) . . . . ?
C38 C39 C40 C35 0.7(9) . . . . ?
C36 C35 C40 C39 0.6(9) . . . . ?
C34 C35 C40 C39 178.1(6) . . . . ?
C33 C34 C41 C42 174.6(7) . . . . ?
C35 C34 C41 C42 -5.5(10) . . . . ?
C33 C34 C41 N18 7.0(11) . . . . ?
C35 C34 C41 N18 -173.1(7) . . . . ?
C33 C34 C41 S4 -28.1(9) . . . . ?
C35 C34 C41 S4 151.8(5) . . . . ?
C44 N18 C41 C34 -174.9(7) . . . . ?
Pd1 N18 C41 C34 -3.9(12) . . . . ?
C44 N18 C41 C42 15.1(9) . . . . ?
Pd1 N18 C41 C42 -173.9(6) . . . . ?
C44 S4 C41 C34 168.6(6) . . . . ?
Pd1 S4 C41 C34 58.4(7) . . . . ?
C44 S4 C41 C42 -30.3(6) . . . . ?
Pd1 S4 C41 C42 -140.5(5) . . . . ?
C34 C41 C42 C43 180.0(7) . . . . ?
N18 C41 C42 C43 -10.5(8) . . . . ?
S4 C41 C42 C43 21.8(7) . . . . ?
C41 C42 C43 C44 1.8(7) . . . . ?
C8 C7 C44 C43 -170.3(7) . . . . ?
C6 C7 C44 C43 11.3(10) . . . . ?
C8 C7 C44 N18 -1.2(11) . . . . ?
C6 C7 C44 N18 -179.6(7) . . . . ?
C8 C7 C44 S4 33.5(9) . . . . ?
C6 C7 C44 S4 -145.0(5) . . . . ?
C42 C43 C44 C7 178.4(7) . . . . ?
C42 C43 C44 N18 7.7(8) . . . . ?
C42 C43 C44 S4 -23.5(7) . . . . ?
C41 N18 C44 C7 174.8(7) . . . . ?
Pd1 N18 C44 C7 3.9(12) . . . . ?
C41 N18 C44 C43 -14.0(9) . . . . ?
Pd1 N18 C44 C43 175.1(6) . . . . ?
C41 S4 C44 C7 -168.6(6) . . . . ?
Pd1 S4 C44 C7 -56.4(6) . . . . ?
C41 S4 C44 C43 30.7(6) . . . . ?
Pd1 S4 C44 C43 142.9(4) . . . . ?
C23 C30 N3 C33 172.4(6) . . . . ?
C31 C30 N3 C33 -3.7(7) . . . . ?
C23 C30 N3 Pd1 -18.7(9) . . . . ?
C31 C30 N3 Pd1 165.2(4) . . . . ?
C34 C33 N3 C30 -172.5(6) . . . . ?
C32 C33 N3 C30 3.7(7) . . . . ?
C34 C33 N3 Pd1 18.3(9) . . . . ?
C32 C33 N3 Pd1 -165.5(4) . . . . ?
C53 C45 C47 C49 1.0(8) . . . . ?
C46 C45 C47 C49 -178.6(6) . . . . ?
C53 C45 C47 C48 177.3(7) . . . . ?
C46 C45 C47 C48 -2.2(11) . . . . ?
C45 C47 C49 C51 -1.4(8) . . . . ?
C48 C47 C49 C51 -177.7(7) . . . . ?
C45 C47 C49 C50 176.4(7) . . . . ?
C48 C47 C49 C50 0.1(12) . . . . ?
C47 C49 C51 C52 -177.1(7) . . . . ?
C50 C49 C51 C52 5.1(11) . . . . ?
C47 C49 C51 C53 1.3(8) . . . . ?
C50 C49 C51 C53 -176.5(7) . . . . ?
C52 C51 C53 C54 -5.1(11) . . . . ?
C49 C51 C53 C54 176.5(6) . . . . ?
C52 C51 C53 C45 177.6(7) . . . . ?
C49 C51 C53 C45 -0.7(8) . . . . ?
C47 C45 C53 C51 -0.1(8) . . . . ?
C46 C45 C53 C51 179.4(6) . . . . ?
C47 C45 C53 C54 -177.3(7) . . . . ?
C46 C45 C53 C54 2.2(11) . . . . ?
C60 C55 C56 C57 0.6(11) . . . . ?
C55 C56 C57 C58 0.1(11) . . . . ?
C56 C57 C58 C59 -0.7(11) . . . . ?
C57 C58 C59 C60 0.4(11) . . . . ?
C58 C59 C60 C55 0.3(10) . . . . ?
C58 C59 C60 C61 179.1(6) . . . . ?
C56 C55 C60 C59 -0.8(10) . . . . ?
C56 C55 C60 C61 -179.6(6) . . . . ?
C59 C60 C61 C98 -52.9(9) . . . . ?
C55 C60 C61 C98 125.9(7) . . . . ?
C59 C60 C61 C62 128.0(7) . . . . ?
C55 C60 C61 C62 -53.2(9) . . . . ?
C98 C61 C62 N9 -14.5(10) . . . . ?
C60 C61 C62 N9 164.6(6) . . . . ?
C98 C61 C62 C63 169.9(6) . . . . ?
C60 C61 C62 C63 -11.1(9) . . . . ?
N9 C62 C63 C64 -2.0(7) . . . . ?
C61 C62 C63 C64 174.4(6) . . . . ?
C62 C63 C64 C65 -0.1(8) . . . . ?
C63 C64 C65 N9 2.3(7) . . . . ?
C63 C64 C65 C66 -174.4(6) . . . . ?
N9 C65 C66 C73 12.3(11) . . . . ?
C64 C65 C66 C73 -171.6(7) . . . . ?
N9 C65 C66 C67 -165.4(6) . . . . ?
C64 C65 C66 C67 10.7(10) . . . . ?
C73 C66 C67 C68 -124.1(7) . . . . ?
C65 C66 C67 C68 53.8(9) . . . . ?
C73 C66 C67 C72 54.5(9) . . . . ?
C65 C66 C67 C72 -127.6(7) . . . . ?
C72 C67 C68 C69 1.2(10) . . . . ?
C66 C67 C68 C69 179.8(7) . . . . ?
C67 C68 C69 C70 -0.8(12) . . . . ?
C68 C69 C70 C71 0.3(12) . . . . ?
C69 C70 C71 C72 -0.3(11) . . . . ?
C70 C71 C72 C67 0.7(10) . . . . ?
C68 C67 C72 C71 -1.2(10) . . . . ?
C66 C67 C72 C71 -179.8(6) . . . . ?
C65 C66 C73 C74 -172.8(7) . . . . ?
C67 C66 C73 C74 4.9(11) . . . . ?
C65 C66 C73 N20 -4.6(13) . . . . ?
C67 C66 C73 N20 173.1(8) . . . . ?
C65 C66 C73 S5 30.1(10) . . . . ?
C67 C66 C73 S5 -152.2(5) . . . . ?
C76 N20 C73 C66 174.1(7) . . . . ?
Pd2 N20 C73 C66 3.1(13) . . . . ?
C76 N20 C73 C74 -15.3(9) . . . . ?
Pd2 N20 C73 C74 173.7(6) . . . . ?
C76 S5 C73 C66 -169.6(6) . . . . ?
Pd2 S5 C73 C66 -59.4(7) . . . . ?
C76 S5 C73 C74 29.4(6) . . . . ?
Pd2 S5 C73 C74 139.6(5) . . . . ?
C66 C73 C74 C75 179.5(7) . . . . ?
N20 C73 C74 C75 9.1(8) . . . . ?
S5 C73 C74 C75 -22.6(7) . . . . ?
C73 C74 C75 C76 0.1(8) . . . . ?
C74 C75 C76 C77 179.8(7) . . . . ?
C74 C75 C76 N20 -9.4(8) . . . . ?
C74 C75 C76 S5 22.3(7) . . . . ?
C73 N20 C76 C75 15.4(9) . . . . ?
Pd2 N20 C76 C75 -173.8(6) . . . . ?
C73 N20 C76 C77 -173.4(7) . . . . ?
Pd2 N20 C76 C77 -2.6(12) . . . . ?
C73 S5 C76 C75 -29.2(6) . . . . ?
Pd2 S5 C76 C75 -138.8(4) . . . . ?
C73 S5 C76 C77 169.9(6) . . . . ?
Pd2 S5 C76 C77 60.2(6) . . . . ?
C75 C76 C77 C84 170.3(7) . . . . ?
N20 C76 C77 C84 1.4(11) . . . . ?
S5 C76 C77 C84 -33.0(9) . . . . ?
C75 C76 C77 C78 -10.5(10) . . . . ?
N20 C76 C77 C78 -179.4(7) . . . . ?
S5 C76 C77 C78 146.2(5) . . . . ?
C84 C77 C78 C79 126.4(6) . . . . ?
C76 C77 C78 C79 -52.9(8) . . . . ?
C84 C77 C78 C83 -52.1(8) . . . . ?
C76 C77 C78 C83 128.6(7) . . . . ?
C83 C78 C79 C80 0.2(9) . . . . ?
C77 C78 C79 C80 -178.4(6) . . . . ?
C78 C79 C80 C81 0.6(9) . . . . ?
C79 C80 C81 C82 -1.1(9) . . . . ?
C80 C81 C82 C83 0.9(10) . . . . ?
C81 C82 C83 C78 -0.1(10) . . . . ?
C79 C78 C83 C82 -0.4(9) . . . . ?
C77 C78 C83 C82 178.1(6) . . . . ?
C87 N11 C84 C77 -175.7(6) . . . . ?
Pd2 N11 C84 C77 16.7(9) . . . . ?
C87 N11 C84 C85 1.8(7) . . . . ?
Pd2 N11 C84 C85 -165.7(4) . . . . ?
C76 C77 C84 N11 -9.0(10) . . . . ?
C78 C77 C84 N11 171.8(6) . . . . ?
C76 C77 C84 C85 173.8(6) . . . . ?
C78 C77 C84 C85 -5.4(9) . . . . ?
N11 C84 C85 C86 -1.4(7) . . . . ?
C77 C84 C85 C86 176.3(6) . . . . ?
C84 C85 C86 C87 0.4(7) . . . . ?
C84 N11 C87 C88 173.1(6) . . . . ?
Pd2 N11 C87 C88 -19.4(9) . . . . ?
C84 N11 C87 C86 -1.6(7) . . . . ?
Pd2 N11 C87 C86 165.9(4) . . . . ?
C85 C86 C87 N11 0.7(7) . . . . ?
C85 C86 C87 C88 -174.2(6) . . . . ?
N11 C87 C88 C95 14.8(10) . . . . ?
C86 C87 C88 C95 -171.2(6) . . . . ?
N11 C87 C88 C89 -165.3(6) . . . . ?
C86 C87 C88 C89 8.7(9) . . . . ?
C87 C88 C89 C90 52.9(8) . . . . ?
C95 C88 C89 C90 -127.2(7) . . . . ?
C87 C88 C89 C94 -128.5(6) . . . . ?
C95 C88 C89 C94 51.4(8) . . . . ?
C94 C89 C90 C91 0.5(9) . . . . ?
C88 C89 C90 C91 179.1(6) . . . . ?
C89 C90 C91 C92 -0.9(9) . . . . ?
C90 C91 C92 C93 1.3(10) . . . . ?
C91 C92 C93 C94 -1.4(9) . . . . ?
C92 C93 C94 C89 1.0(9) . . . . ?
C90 C89 C94 C93 -0.6(9) . . . . ?
C88 C89 C94 C93 -179.2(5) . . . . ?
C87 C88 C95 C96 -169.9(7) . . . . ?
C89 C88 C95 C96 10.2(11) . . . . ?
C87 C88 C95 N19 -8.7(12) . . . . ?
C89 C88 C95 N19 171.4(8) . . . . ?
C87 C88 C95 S2 25.5(9) . . . . ?
C89 C88 C95 S2 -154.4(5) . . . . ?
C98 N19 C95 C88 175.1(7) . . . . ?
Pd2 N19 C95 C88 8.3(14) . . . . ?
C98 N19 C95 C96 -19.7(10) . . . . ?
Pd2 N19 C95 C96 173.5(7) . . . . ?
C98 S2 C95 C88 -169.0(6) . . . . ?
Pd2 S2 C95 C88 -53.7(6) . . . . ?
C98 S2 C95 C96 23.6(6) . . . . ?
Pd2 S2 C95 C96 139.0(4) . . . . ?
C88 C95 C96 C97 176.8(7) . . . . ?
N19 C95 C96 C97 12.7(9) . . . . ?
S2 C95 C96 C97 -17.7(7) . . . . ?
C95 C96 C97 C98 -0.1(8) . . . . ?
C62 C61 C98 C97 169.7(7) . . . . ?
C60 C61 C98 C97 -9.3(11) . . . . ?
C62 C61 C98 N19 9.2(12) . . . . ?
C60 C61 C98 N19 -169.9(8) . . . . ?
C62 C61 C98 S2 -24.5(9) . . . . ?
C60 C61 C98 S2 156.4(5) . . . . ?
C96 C97 C98 C61 -175.6(7) . . . . ?
C96 C97 C98 N19 -11.9(8) . . . . ?
C96 C97 C98 S2 17.9(7) . . . . ?
C95 N19 C98 C61 -175.5(7) . . . . ?
Pd2 N19 C98 C61 -8.2(13) . . . . ?
C95 N19 C98 C97 19.5(10) . . . . ?
Pd2 N19 C98 C97 -173.3(7) . . . . ?
C95 S2 C98 C61 167.7(6) . . . . ?
Pd2 S2 C98 C61 53.3(6) . . . . ?
C95 S2 C98 C97 -23.8(6) . . . . ?
Pd2 S2 C98 C97 -138.2(4) . . . . ?
C66 C65 N9 C62 173.2(6) . . . . ?
C64 C65 N9 C62 -3.5(7) . . . . ?
C66 C65 N9 Pd2 -17.7(9) . . . . ?
C64 C65 N9 Pd2 165.7(4) . . . . ?
C61 C62 N9 C65 -172.9(6) . . . . ?
C63 C62 N9 C65 3.4(7) . . . . ?
C61 C62 N9 Pd2 18.0(9) . . . . ?
C63 C62 N9 Pd2 -165.8(4) . . . . ?
C107 C99 C101 C103 1.1(8) . . . . ?
C100 C99 C101 C103 -177.2(7) . . . . ?
C107 C99 C101 C102 180.0(7) . . . . ?
C100 C99 C101 C102 1.7(12) . . . . ?
C99 C101 C103 C104 176.0(7) . . . . ?
C102 C101 C103 C104 -2.9(12) . . . . ?
C99 C101 C103 C105 -0.6(8) . . . . ?
C102 C101 C103 C105 -179.5(7) . . . . ?
C101 C103 C105 C106 178.6(7) . . . . ?
C104 C103 C105 C106 2.0(12) . . . . ?
C101 C103 C105 C107 -0.1(8) . . . . ?
C104 C103 C105 C107 -176.7(7) . . . . ?
C101 C99 C107 C108 177.9(6) . . . . ?
C100 C99 C107 C108 -3.7(11) . . . . ?
C101 C99 C107 C105 -1.1(8) . . . . ?
C100 C99 C107 C105 177.2(6) . . . . ?
C106 C105 C107 C99 -178.0(6) . . . . ?
C103 C105 C107 C99 0.7(8) . . . . ?
C106 C105 C107 C108 3.0(11) . . . . ?
C103 C105 C107 C108 -178.3(7) . . . . ?
Cl11 Cl12 C111 Cl10 -125.4(15) . . . . ?

_refine_diff_density_max         2.774
_refine_diff_density_min         -2.232
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_231116_mf-66-2_a_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2333279'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H18 F10 N3 Pd S, B F4, 2(C4 H10 O)'
_chemical_formula_sum            'C76 H38 B F30 N3 O2 Pd S'
_chemical_formula_weight         1744.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 0.0085 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0023 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0232 0.0138 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.6980 1.2862 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1537 0.1626 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0147 0.0082 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   21.7683(5)
_cell_length_b                   21.6032(4)
_cell_length_c                   22.7133(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.780(3)
_cell_angle_gamma                90
_cell_volume                     10492.8(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    62952
_cell_measurement_theta_min      1.532
_cell_measurement_theta_max      33.304

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             5208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8125
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            62952
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.532
_diffrn_reflns_theta_max         33.304
_diffrn_reflns_theta_full        29.176
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12183
_reflns_number_gt                8384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
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 0.340 0.160 0.000 1801 183 ' '
2 0.329 -0.171 0.500 1801 183 ' '
3 0.056 0.139 0.259 7 -1 ' '
4 0.944 0.139 0.241 7 -1 ' '
5 0.444 0.361 0.741 7 -1 ' '
6 0.556 0.361 0.759 7 -1 ' '
7 0.444 0.639 0.241 7 -1 ' '
8 0.556 0.639 0.259 7 -1 ' '
9 0.056 0.861 0.759 7 -1 ' '
10 0.944 0.861 0.741 7 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 n-butanol molecules which have been treated
 as a diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;

_computing_data_collection       
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_cell_refinement       
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_data_reduction        
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12183
_refine_ls_number_parameters     559
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.1069
_refine_ls_wR_factor_ref         0.3671
_refine_ls_wR_factor_gt          0.3517
_refine_ls_goodness_of_fit_ref   1.418
_refine_ls_restrained_S_all      1.456
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003

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
C1 C 0.4434(3) 0.5126(2) 0.3579(5) 0.135(5) Uani 1 1 d G . . . .
C2 C 0.4414(4) 0.4800(4) 0.3048(4) 0.144(5) Uani 1 1 d G . . . .
C3 C 0.4449(4) 0.4158(3) 0.3057(4) 0.164(5) Uani 1 1 d G U . . .
C4 C 0.4504(4) 0.3841(2) 0.3597(5) 0.162(6) Uani 1 1 d G . . . .
C5 C 0.4524(4) 0.4167(3) 0.4128(4) 0.174(7) Uani 1 1 d G . . . .
C6 C 0.4490(4) 0.4809(3) 0.4119(4) 0.191(8) Uani 1 1 d G . . . .
F1 F 0.4526(5) 0.5122(4) 0.4591(4) 0.196(3) Uani 1 1 d . U . . .
F2 F 0.2346(6) 0.4544(6) 0.2937(6) 0.108(4) Uiso 0.423(16) 1 d . . P A 2
Pd1 Pd 0.43554(2) 0.73696(2) 0.33553(2) 0.0722(3) Uani 1 1 d . . . . .
N1 N 0.4968(2) 0.8093(2) 0.3378(2) 0.0693(12) Uani 1 1 d . . . . .
S1 S 0.36107(6) 0.79827(7) 0.28973(8) 0.0754(5) Uani 1 1 d . . . . .
F3 F 0.2390(4) 0.3502(3) 0.3070(3) 0.084(3) Uiso 0.577(16) 1 d D . P A 1
N2 N 0.5044(2) 0.6771(2) 0.3644(3) 0.0834(16) Uani 1 1 d . . . . .
C7 C 0.4701(5) 1.0022(5) 0.3737(6) 0.141(4) Uani 1 1 d . . . . .
H7 H 0.4981 0.9783 0.4019 0.170 Uiso 1 1 calc R U . . .
C8 C 0.4279(3) 0.9039(3) 0.3196(3) 0.0792(17) Uani 1 1 d . . . . .
C9 C 0.7673(5) 0.7243(5) 0.3662(5) 0.112(3) Uani 1 1 d . U . . .
C10 C 0.3941(4) 1.0731(4) 0.2873(7) 0.141(5) Uani 1 1 d . . . . .
H10 H 0.3693 1.0986 0.2580 0.169 Uiso 1 1 calc R U . . .
B1 B 0.2764(4) 0.4052(4) 0.3229(4) 0.083(2) Uiso 1 1 d D . . . .
C11 C 0.5431(3) 0.9010(3) 0.3241(4) 0.0827(18) Uani 1 1 d . . . . .
H11 H 0.5479 0.9431 0.3135 0.099 Uiso 1 1 calc R U . . .
F4 F 0.6751(2) 0.6843(2) 0.3046(2) 0.1045(14) Uani 1 1 d . . . . .
C12 C 0.5895(3) 0.8603(3) 0.3393(3) 0.0793(17) Uani 1 1 d . . . . .
H12 H 0.6331 0.8683 0.3434 0.095 Uiso 1 1 calc R U . . .
F5 F 0.2950(5) 0.4362(5) 0.2783(5) 0.112(3) Uiso 0.577(16) 1 d . . P A 1
F6 F 0.6614(3) 0.8205(2) 0.4632(2) 0.1100(16) Uani 1 1 d . . . . .
F7 F 0.4643(6) 0.3867(5) 0.4613(5) 0.237(4) Uani 1 1 d . U . . .
F8 F 0.4560(3) 0.3226(2) 0.3636(4) 0.151(2) Uani 1 1 d . U . . .
F9 F 0.4349(4) 0.3822(4) 0.2495(4) 0.175(3) Uani 1 1 d . U . . .
F10 F 0.3063(6) 0.4186(5) 0.3731(5) 0.111(3) Uiso 0.577(16) 1 d . . P A 1
F11 F 0.4295(4) 0.5082(4) 0.2438(4) 0.160(2) Uani 1 1 d . U . . .
N3 N 0.3688(2) 0.6697(2) 0.3347(3) 0.0822(15) Uani 1 1 d . . . . .
F12 F 0.7989(2) 0.6898(4) 0.3313(4) 0.178(4) Uani 1 1 d . . . . .
F13 F 0.7868(3) 0.8292(4) 0.4870(3) 0.194(4) Uani 1 1 d . . . . .
C13 C 0.4870(3) 0.8720(3) 0.3261(3) 0.0757(16) Uani 1 1 d . . . . .
F14 F 0.8565(2) 0.7622(5) 0.4228(5) 0.218(5) Uani 1 1 d . . . . .
C14 C 0.5607(3) 0.8021(3) 0.3482(3) 0.0704(15) Uani 1 1 d . . . . .
C15 C 0.2905(3) 0.7886(3) 0.3147(4) 0.0842(19) Uani 1 1 d . . . . .
C16 C 0.6949(4) 0.7877(4) 0.4289(4) 0.096(2) Uani 1 1 d . U . . .
C17 C 0.5935(3) 0.7475(3) 0.3694(3) 0.0711(16) Uani 1 1 d . . . . .
C18 C 0.6637(3) 0.7514(3) 0.3837(3) 0.0750(17) Uani 1 1 d . U . . .
C19 C 0.6997(3) 0.7199(4) 0.3516(4) 0.090(2) Uani 1 1 d . U . . .
C20 C 0.2664(3) 0.7284(4) 0.3186(4) 0.086(2) Uani 1 1 d . . . . .
C21 C 0.5677(3) 0.6893(3) 0.3783(3) 0.0768(17) Uani 1 1 d . . . . .
C22 C 0.2786(3) 0.6124(3) 0.3157(4) 0.089(2) Uani 1 1 d . . . . .
H22 H 0.2358 0.6017 0.3032 0.107 Uiso 1 1 calc R U . . .
C23 C 0.4296(3) 0.9720(3) 0.3257(4) 0.094(2) Uani 1 1 d . . . . .
C24 C 0.6016(3) 0.6358(3) 0.3998(4) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.6454 0.6325 0.4136 0.114 Uiso 1 1 calc R U . . .
C25 C 0.3705(3) 0.8752(3) 0.3148(3) 0.0791(17) Uani 1 1 d . . . . .
C26 C 0.3039(3) 0.6753(3) 0.3222(4) 0.0802(18) Uani 1 1 d . . . . .
C27 C 0.3130(3) 0.8939(4) 0.3295(4) 0.095(2) Uani 1 1 d . . . . .
H27 H 0.3044 0.9357 0.3381 0.114 Uiso 1 1 calc R U . . .
C28 C 0.2703(3) 0.8469(4) 0.3303(4) 0.092(2) Uani 1 1 d . . . . .
H28 H 0.2305 0.8535 0.3406 0.111 Uiso 1 1 calc R U . . .
C29 C 0.3916(3) 1.0074(4) 0.2779(5) 0.115(3) Uani 1 1 d . . . . .
H29 H 0.3672 0.9886 0.2435 0.138 Uiso 1 1 calc R U . . .
C30 C 0.1790(4) 0.6849(4) 0.3634(4) 0.104(2) Uani 1 1 d . . . . .
H30 H 0.2085 0.6610 0.3902 0.125 Uiso 1 1 calc R U . . .
C31 C 0.4414(3) 0.5819(3) 0.3616(6) 0.119(3) Uani 1 1 d . . . . .
C32 C 0.0929(4) 0.7482(5) 0.2835(6) 0.113(3) Uani 1 1 d . . . . .
H32 H 0.0632 0.7700 0.2550 0.136 Uiso 1 1 calc R U . . .
C33 C 0.7581(4) 0.7938(5) 0.4441(4) 0.110(3) Uani 1 1 d . U . . .
C34 C 0.1158(4) 0.6818(6) 0.3662(5) 0.120(3) Uani 1 1 d . . . . .
H34 H 0.1026 0.6584 0.3969 0.144 Uiso 1 1 calc R U . . .
C35 C 0.0723(4) 0.7126(7) 0.3245(6) 0.137(4) Uani 1 1 d . . . . .
H35 H 0.0289 0.7088 0.3247 0.164 Uiso 1 1 calc R U . . .
C36 C 0.7927(5) 0.7622(5) 0.4123(6) 0.119(3) Uani 1 1 d . U . . .
C38 C 0.4298(4) 1.1009(5) 0.3355(7) 0.150(6) Uani 1 1 d . . . . .
H38 H 0.4284 1.1446 0.3396 0.180 Uiso 1 1 calc R U . . .
C39 C 0.4690(5) 1.0656(5) 0.3796(7) 0.154(5) Uani 1 1 d . . . . .
H39 H 0.4942 1.0853 0.4130 0.184 Uiso 1 1 calc R U . . .
C45 C 0.3815(3) 0.6096(3) 0.3393(4) 0.091(2) Uani 1 1 d . . . . .
C46 C 0.4984(3) 0.6159(3) 0.3701(5) 0.110(3) Uani 1 1 d . . . . .
C47 C 0.3261(3) 0.5723(3) 0.3303(4) 0.096(2) Uani 1 1 d . . . . .
H47 H 0.3236 0.5286 0.3338 0.116 Uiso 1 1 calc R U . . .
C48 C 0.1988(3) 0.7230(4) 0.3215(4) 0.087(2) Uani 1 1 d . . . . .
C49 C 0.5580(3) 0.5896(3) 0.3964(6) 0.126(4) Uani 1 1 d . . . . .
H49 H 0.5656 0.5479 0.4091 0.151 Uiso 1 1 calc R U . . .
C50 C 0.1553(4) 0.7543(4) 0.2814(5) 0.097(2) Uani 1 1 d . . . . .
H50 H 0.1681 0.7803 0.2522 0.117 Uiso 1 1 calc R U . . .
F17 F 0.2224(6) 0.3727(7) 0.3239(6) 0.107(4) Uiso 0.423(16) 1 d . . P A 2
F18 F 0.2888(8) 0.4195(7) 0.3902(7) 0.113(5) Uiso 0.423(16) 1 d . . P A 2
F16 F 0.3179(9) 0.4097(9) 0.2994(8) 0.140(6) Uiso 0.423(16) 1 d . . P A 2
F19 F 0.2191(7) 0.4408(6) 0.3224(9) 0.200(7) Uiso 0.577(16) 1 d D . P A 1


_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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C31 1.502(8) . ?
C2 C3 1.3900 . ?
C2 F11 1.491(11) . ?
C3 C4 1.3900 . ?
C3 F9 1.449(11) . ?
C4 F8 1.336(7) . ?
C4 C5 1.3900 . ?
C5 F7 1.262(12) . ?
C5 C6 1.3900 . ?
C6 F1 1.257(11) . ?
F2 B1 1.474(15) . ?
Pd1 N2 1.995(5) . ?
Pd1 N1 2.048(5) . ?
Pd1 N3 2.054(5) . ?
Pd1 S1 2.1987(15) . ?
N1 C14 1.376(7) . ?
N1 C13 1.391(8) . ?
S1 C15 1.747(7) . ?
S1 C25 1.756(7) . ?
F3 B1 1.448(8) . ?
N2 C46 1.337(8) . ?
N2 C21 1.380(7) . ?
C7 C39 1.376(13) . ?
C7 C23 1.425(13) . ?
C7 H7 0.9500 . ?
C8 C25 1.379(9) . ?
C8 C13 1.442(8) . ?
C8 C23 1.478(9) . ?
C9 C36 1.363(17) . ?
C9 F12 1.363(14) . ?
C9 C19 1.452(12) . ?
C10 C38 1.359(16) . ?
C10 C29 1.435(12) . ?
C10 H10 0.9500 . ?
B1 F16 1.138(17) . ?
B1 F10 1.236(12) . ?
B1 F5 1.339(13) . ?
B1 F17 1.373(15) . ?
B1 F19 1.464(9) . ?
B1 F18 1.533(19) . ?
C11 C12 1.335(9) . ?
C11 C13 1.382(9) . ?
C11 H11 0.9500 . ?
F4 C19 1.344(10) . ?
C12 C14 1.438(9) . ?
C12 H12 0.9500 . ?
F6 C16 1.361(11) . ?
N3 C45 1.326(8) . ?
N3 C26 1.392(8) . ?
F13 C33 1.304(11) . ?
F14 C36 1.365(12) . ?
C14 C17 1.415(9) . ?
C15 C28 1.401(10) . ?
C15 C20 1.412(10) . ?
C16 C33 1.360(11) . ?
C16 C18 1.368(11) . ?
C17 C21 1.407(9) . ?
C17 C18 1.504(9) . ?
C18 C19 1.349(12) . ?
C20 C26 1.402(10) . ?
C20 C48 1.489(10) . ?
C21 C24 1.408(9) . ?
C22 C47 1.343(10) . ?
C22 C26 1.463(9) . ?
C22 H22 0.9500 . ?
C23 C29 1.453(12) . ?
C24 C49 1.371(9) . ?
C24 H24 0.9500 . ?
C25 C27 1.415(10) . ?
C27 C28 1.378(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C34 1.389(11) . ?
C30 C48 1.387(12) . ?
C30 H30 0.9500 . ?
C31 C46 1.423(9) . ?
C31 C45 1.438(10) . ?
C32 C35 1.348(16) . ?
C32 C50 1.375(12) . ?
C32 H32 0.9500 . ?
C33 C36 1.326(16) . ?
C34 C35 1.379(15) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C38 C39 1.412(17) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C45 C47 1.432(9) . ?
C46 C49 1.440(10) . ?
C47 H47 0.9500 . ?
C48 C50 1.364(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.0 . . ?
C2 C1 C31 123.8(8) . . ?
C6 C1 C31 116.1(8) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 F11 114.9(7) . . ?
C1 C2 F11 124.9(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 F9 120.3(7) . . ?
C2 C3 F9 119.2(7) . . ?
F8 C4 C5 117.3(7) . . ?
F8 C4 C3 122.7(7) . . ?
C5 C4 C3 120.0 . . ?
F7 C5 C4 117.7(9) . . ?
F7 C5 C6 121.8(8) . . ?
C4 C5 C6 120.0 . . ?
F1 C6 C5 122.0(7) . . ?
F1 C6 C1 117.9(8) . . ?
C5 C6 C1 120.0 . . ?
N2 Pd1 N1 92.3(2) . . ?
N2 Pd1 N3 91.8(2) . . ?
N1 Pd1 N3 175.3(2) . . ?
N2 Pd1 S1 171.1(2) . . ?
N1 Pd1 S1 88.38(14) . . ?
N3 Pd1 S1 87.94(16) . . ?
C14 N1 C13 104.9(5) . . ?
C14 N1 Pd1 123.5(4) . . ?
C13 N1 Pd1 131.5(4) . . ?
C15 S1 C25 93.7(3) . . ?
C15 S1 Pd1 113.0(3) . . ?
C25 S1 Pd1 112.6(2) . . ?
C46 N2 C21 106.2(5) . . ?
C46 N2 Pd1 126.2(4) . . ?
C21 N2 Pd1 127.5(4) . . ?
C39 C7 C23 120.7(11) . . ?
C39 C7 H7 119.7 . . ?
C23 C7 H7 119.7 . . ?
C25 C8 C13 124.7(6) . . ?
C25 C8 C23 117.5(6) . . ?
C13 C8 C23 117.3(5) . . ?
C36 C9 F12 126.9(10) . . ?
C36 C9 C19 117.5(11) . . ?
F12 C9 C19 115.7(11) . . ?
C38 C10 C29 123.8(10) . . ?
C38 C10 H10 118.1 . . ?
C29 C10 H10 118.1 . . ?
F10 B1 F5 113.6(9) . . ?
F16 B1 F17 143.9(13) . . ?
F10 B1 F3 126.6(9) . . ?
F5 B1 F3 117.1(8) . . ?
F10 B1 F19 100.7(10) . . ?
F5 B1 F19 96.3(10) . . ?
F3 B1 F19 89.5(6) . . ?
F16 B1 F2 101.8(13) . . ?
F17 B1 F2 85.3(9) . . ?
F16 B1 F18 116.5(12) . . ?
F17 B1 F18 94.5(11) . . ?
F2 B1 F18 106.5(9) . . ?
C12 C11 C13 108.9(6) . . ?
C12 C11 H11 125.5 . . ?
C13 C11 H11 125.5 . . ?
C11 C12 C14 106.4(6) . . ?
C11 C12 H12 126.8 . . ?
C14 C12 H12 126.8 . . ?
C45 N3 C26 106.9(5) . . ?
C45 N3 Pd1 123.7(4) . . ?
C26 N3 Pd1 129.0(4) . . ?
C11 C13 N1 110.1(5) . . ?
C11 C13 C8 123.9(6) . . ?
N1 C13 C8 126.0(6) . . ?
N1 C14 C17 125.6(6) . . ?
N1 C14 C12 109.4(5) . . ?
C17 C14 C12 124.9(6) . . ?
C28 C15 C20 132.4(7) . . ?
C28 C15 S1 108.1(5) . . ?
C20 C15 S1 119.4(5) . . ?
F6 C16 C33 115.5(8) . . ?
F6 C16 C18 118.9(7) . . ?
C33 C16 C18 125.6(10) . . ?
C21 C17 C14 127.2(6) . . ?
C21 C17 C18 115.8(6) . . ?
C14 C17 C18 117.0(5) . . ?
C19 C18 C16 116.0(7) . . ?
C19 C18 C17 121.5(7) . . ?
C16 C18 C17 122.5(8) . . ?
C18 C19 F4 122.2(6) . . ?
C18 C19 C9 120.8(9) . . ?
F4 C19 C9 117.0(8) . . ?
C26 C20 C15 122.6(6) . . ?
C26 C20 C48 120.3(7) . . ?
C15 C20 C48 117.1(6) . . ?
N2 C21 C24 111.0(5) . . ?
N2 C21 C17 123.1(6) . . ?
C24 C21 C17 125.9(6) . . ?
C47 C22 C26 108.3(6) . . ?
C47 C22 H22 125.8 . . ?
C26 C22 H22 125.8 . . ?
C7 C23 C29 121.0(8) . . ?
C7 C23 C8 121.9(8) . . ?
C29 C23 C8 116.9(7) . . ?
C49 C24 C21 105.5(6) . . ?
C49 C24 H24 127.3 . . ?
C21 C24 H24 127.3 . . ?
C8 C25 C27 132.9(7) . . ?
C8 C25 S1 120.1(5) . . ?
C27 C25 S1 106.9(5) . . ?
N3 C26 C20 129.9(6) . . ?
N3 C26 C22 106.8(6) . . ?
C20 C26 C22 123.3(6) . . ?
C28 C27 C25 115.0(7) . . ?
C28 C27 H27 122.5 . . ?
C25 C27 H27 122.5 . . ?
C27 C28 C15 114.5(6) . . ?
C27 C28 H28 122.8 . . ?
C15 C28 H28 122.8 . . ?
C10 C29 C23 114.2(9) . . ?
C10 C29 H29 122.9 . . ?
C23 C29 H29 122.9 . . ?
C34 C30 C48 119.8(9) . . ?
C34 C30 H30 120.1 . . ?
C48 C30 H30 120.1 . . ?
C46 C31 C45 122.9(7) . . ?
C46 C31 C1 119.2(6) . . ?
C45 C31 C1 115.5(6) . . ?
C35 C32 C50 122.5(10) . . ?
C35 C32 H32 118.8 . . ?
C50 C32 H32 118.8 . . ?
F13 C33 C36 117.9(10) . . ?
F13 C33 C16 124.6(12) . . ?
C36 C33 C16 117.5(10) . . ?
C35 C34 C30 120.3(10) . . ?
C35 C34 H34 119.8 . . ?
C30 C34 H34 119.8 . . ?
C32 C35 C34 118.4(9) . . ?
C32 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C33 C36 C9 122.7(10) . . ?
C33 C36 F14 124.6(13) . . ?
C9 C36 F14 112.7(14) . . ?
C10 C38 C39 120.7(9) . . ?
C10 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C7 C39 C38 119.2(11) . . ?
C7 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
N3 C45 C47 112.4(6) . . ?
N3 C45 C31 126.6(6) . . ?
C47 C45 C31 120.0(6) . . ?
N2 C46 C31 126.5(6) . . ?
N2 C46 C49 109.5(6) . . ?
C31 C46 C49 123.2(7) . . ?
C22 C47 C45 105.2(6) . . ?
C22 C47 H47 127.4 . . ?
C45 C47 H47 127.4 . . ?
C50 C48 C30 119.1(7) . . ?
C50 C48 C20 120.0(8) . . ?
C30 C48 C20 120.9(7) . . ?
C24 C49 C46 107.2(6) . . ?
C24 C49 H49 126.4 . . ?
C46 C49 H49 126.4 . . ?
C48 C50 C32 119.8(9) . . ?
C48 C50 H50 120.1 . . ?
C32 C50 H50 120.1 . . ?

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
C6 C1 C2 C3 0.0 . . . . ?
C31 C1 C2 C3 178.6(6) . . . . ?
C6 C1 C2 F11 173.9(7) . . . . ?
C31 C1 C2 F11 -7.5(9) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
F11 C2 C3 C4 -174.5(7) . . . . ?
C1 C2 C3 F9 172.4(8) . . . . ?
F11 C2 C3 F9 -2.1(7) . . . . ?
C2 C3 C4 F8 -177.7(8) . . . . ?
F9 C3 C4 F8 10.0(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
F9 C3 C4 C5 -172.3(9) . . . . ?
F8 C4 C5 F7 5.3(10) . . . . ?
C3 C4 C5 F7 -172.5(10) . . . . ?
F8 C4 C5 C6 177.8(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
F7 C5 C6 F1 -5.6(11) . . . . ?
C4 C5 C6 F1 -177.8(10) . . . . ?
F7 C5 C6 C1 172.2(10) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 F1 177.9(10) . . . . ?
C31 C1 C6 F1 -0.9(9) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C31 C1 C6 C5 -178.7(6) . . . . ?
C13 C11 C12 C14 3.1(9) . . . . ?
C12 C11 C13 N1 -5.5(9) . . . . ?
C12 C11 C13 C8 172.0(7) . . . . ?
C14 N1 C13 C11 5.3(8) . . . . ?
Pd1 N1 C13 C11 -170.2(5) . . . . ?
C14 N1 C13 C8 -172.1(7) . . . . ?
Pd1 N1 C13 C8 12.4(11) . . . . ?
C25 C8 C13 C11 172.3(8) . . . . ?
C23 C8 C13 C11 -15.3(11) . . . . ?
C25 C8 C13 N1 -10.6(12) . . . . ?
C23 C8 C13 N1 161.8(7) . . . . ?
C13 N1 C14 C17 171.7(7) . . . . ?
Pd1 N1 C14 C17 -12.4(9) . . . . ?
C13 N1 C14 C12 -3.4(7) . . . . ?
Pd1 N1 C14 C12 172.6(5) . . . . ?
C11 C12 C14 N1 0.2(8) . . . . ?
C11 C12 C14 C17 -174.9(7) . . . . ?
C25 S1 C15 C28 11.4(6) . . . . ?
Pd1 S1 C15 C28 128.0(5) . . . . ?
C25 S1 C15 C20 -165.5(7) . . . . ?
Pd1 S1 C15 C20 -48.9(7) . . . . ?
N1 C14 C17 C21 6.4(12) . . . . ?
C12 C14 C17 C21 -179.3(7) . . . . ?
N1 C14 C17 C18 -173.9(6) . . . . ?
C12 C14 C17 C18 0.4(11) . . . . ?
F6 C16 C18 C19 -179.7(6) . . . . ?
C33 C16 C18 C19 -0.7(12) . . . . ?
F6 C16 C18 C17 1.5(11) . . . . ?
C33 C16 C18 C17 -179.5(8) . . . . ?
C21 C17 C18 C19 65.9(10) . . . . ?
C14 C17 C18 C19 -113.8(8) . . . . ?
C21 C17 C18 C16 -115.3(8) . . . . ?
C14 C17 C18 C16 64.9(10) . . . . ?
C16 C18 C19 F4 -177.5(7) . . . . ?
C17 C18 C19 F4 1.3(11) . . . . ?
C16 C18 C19 C9 1.1(11) . . . . ?
C17 C18 C19 C9 180.0(7) . . . . ?
C36 C9 C19 C18 -1.3(12) . . . . ?
F12 C9 C19 C18 179.1(7) . . . . ?
C36 C9 C19 F4 177.4(7) . . . . ?
F12 C9 C19 F4 -2.1(11) . . . . ?
C28 C15 C20 C26 -155.1(9) . . . . ?
S1 C15 C20 C26 20.9(11) . . . . ?
C28 C15 C20 C48 22.3(13) . . . . ?
S1 C15 C20 C48 -161.6(6) . . . . ?
C46 N2 C21 C24 -6.7(10) . . . . ?
Pd1 N2 C21 C24 177.3(6) . . . . ?
C46 N2 C21 C17 170.8(8) . . . . ?
Pd1 N2 C21 C17 -5.1(11) . . . . ?
C14 C17 C21 N2 3.1(12) . . . . ?
C18 C17 C21 N2 -176.5(7) . . . . ?
C14 C17 C21 C24 -179.6(8) . . . . ?
C18 C17 C21 C24 0.7(12) . . . . ?
C39 C7 C23 C29 7.5(17) . . . . ?
C39 C7 C23 C8 -177.5(11) . . . . ?
C25 C8 C23 C7 126.1(10) . . . . ?
C13 C8 C23 C7 -46.8(13) . . . . ?
C25 C8 C23 C29 -58.7(11) . . . . ?
C13 C8 C23 C29 128.4(8) . . . . ?
N2 C21 C24 C49 2.4(11) . . . . ?
C17 C21 C24 C49 -175.1(9) . . . . ?
C13 C8 C25 C27 153.1(9) . . . . ?
C23 C8 C25 C27 -19.2(14) . . . . ?
C13 C8 C25 S1 -22.9(11) . . . . ?
C23 C8 C25 S1 164.8(6) . . . . ?
C15 S1 C25 C8 164.7(7) . . . . ?
Pd1 S1 C25 C8 47.9(7) . . . . ?
C15 S1 C25 C27 -12.2(6) . . . . ?
Pd1 S1 C25 C27 -129.0(5) . . . . ?
C45 N3 C26 C20 173.4(9) . . . . ?
Pd1 N3 C26 C20 -14.2(13) . . . . ?
C45 N3 C26 C22 -3.8(9) . . . . ?
Pd1 N3 C26 C22 168.6(5) . . . . ?
C15 C20 C26 N3 14.5(14) . . . . ?
C48 C20 C26 N3 -162.9(8) . . . . ?
C15 C20 C26 C22 -168.8(8) . . . . ?
C48 C20 C26 C22 13.8(13) . . . . ?
C47 C22 C26 N3 6.5(10) . . . . ?
C47 C22 C26 C20 -170.9(8) . . . . ?
C8 C25 C27 C28 -166.2(9) . . . . ?
S1 C25 C27 C28 10.2(10) . . . . ?
C25 C27 C28 C15 -1.8(12) . . . . ?
C20 C15 C28 C27 168.8(9) . . . . ?
S1 C15 C28 C27 -7.6(10) . . . . ?
C38 C10 C29 C23 1.6(16) . . . . ?
C7 C23 C29 C10 -6.2(13) . . . . ?
C8 C23 C29 C10 178.5(8) . . . . ?
C2 C1 C31 C46 -89.5(11) . . . . ?
C6 C1 C31 C46 89.2(11) . . . . ?
C2 C1 C31 C45 73.4(11) . . . . ?
C6 C1 C31 C45 -107.9(10) . . . . ?
F6 C16 C33 F13 -1.7(12) . . . . ?
C18 C16 C33 F13 179.2(8) . . . . ?
F6 C16 C33 C36 179.3(8) . . . . ?
C18 C16 C33 C36 0.3(13) . . . . ?
C48 C30 C34 C35 5.1(16) . . . . ?
C50 C32 C35 C34 0.7(19) . . . . ?
C30 C34 C35 C32 -3.6(19) . . . . ?
F13 C33 C36 C9 -179.5(8) . . . . ?
C16 C33 C36 C9 -0.5(14) . . . . ?
F13 C33 C36 F14 2.7(14) . . . . ?
C16 C33 C36 F14 -178.3(8) . . . . ?
F12 C9 C36 C33 -179.5(8) . . . . ?
C19 C9 C36 C33 1.0(14) . . . . ?
F12 C9 C36 F14 -1.4(13) . . . . ?
C19 C9 C36 F14 179.0(7) . . . . ?
C29 C10 C38 C39 1.8(18) . . . . ?
C23 C7 C39 C38 -4(2) . . . . ?
C10 C38 C39 C7 -1(2) . . . . ?
C26 N3 C45 C47 -0.1(10) . . . . ?
Pd1 N3 C45 C47 -172.9(6) . . . . ?
C26 N3 C45 C31 -168.7(10) . . . . ?
Pd1 N3 C45 C31 18.4(14) . . . . ?
C46 C31 C45 N3 -13.8(18) . . . . ?
C1 C31 C45 N3 -176.0(10) . . . . ?
C46 C31 C45 C47 178.3(10) . . . . ?
C1 C31 C45 C47 16.1(15) . . . . ?
C21 N2 C46 C31 178.5(11) . . . . ?
Pd1 N2 C46 C31 -5.5(16) . . . . ?
C21 N2 C46 C49 8.3(11) . . . . ?
Pd1 N2 C46 C49 -175.7(7) . . . . ?
C45 C31 C46 N2 6.4(19) . . . . ?
C1 C31 C46 N2 167.9(11) . . . . ?
C45 C31 C46 C49 175.4(11) . . . . ?
C1 C31 C46 C49 -23.0(18) . . . . ?
C26 C22 C47 C45 -6.3(10) . . . . ?
N3 C45 C47 C22 4.2(11) . . . . ?
C31 C45 C47 C22 173.7(9) . . . . ?
C34 C30 C48 C50 -3.5(14) . . . . ?
C34 C30 C48 C20 178.5(9) . . . . ?
C26 C20 C48 C50 -133.7(9) . . . . ?
C15 C20 C48 C50 48.8(12) . . . . ?
C26 C20 C48 C30 44.2(12) . . . . ?
C15 C20 C48 C30 -133.3(9) . . . . ?
C21 C24 C49 C46 2.6(12) . . . . ?
N2 C46 C49 C24 -7.0(13) . . . . ?
C31 C46 C49 C24 -177.7(11) . . . . ?
C30 C48 C50 C32 0.7(14) . . . . ?
C20 C48 C50 C32 178.6(9) . . . . ?
C35 C32 C50 C48 0.8(17) . . . . ?

_refine_diff_density_max         1.711
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.137



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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data_231116_mf-67-2_a
_database_code_depnum_ccdc_archive 'CCDC 2333278'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N3 Pd S, C24 B F20, C6 H14'
_chemical_formula_sum            'C74 H42 B F20 N3 Pd S'
_chemical_formula_weight         1502.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 0.0085 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0023 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0232 0.0138 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.6980 1.2863 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1537 0.1626 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.54600(10)
_cell_length_b                   27.1678(3)
_cell_length_c                   16.8019(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6330(10)
_cell_angle_gamma                90
_cell_volume                     6096.16(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    74655
_cell_measurement_theta_min      1.646
_cell_measurement_theta_max      33.281

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.634
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8125
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            74655
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         33.281
_diffrn_reflns_theta_full        29.176
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14014
_reflns_number_gt                10850
_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       
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_cell_refinement       
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_data_reduction        
'CrysAlis PRO (Rigaku Oxford Diffraction, 2023)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+6.6007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00258(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14014
_refine_ls_number_parameters     935
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.5632(3) 0.61818(14) 0.41790(17) 0.0281(6) Uani 0.822(4) 1 d . . P A 1
S1 S 0.6010(4) 0.5919(2) 0.4279(2) 0.0342(17) Uani 0.178(4) 1 d . . P A 2
N3 N 0.4264(2) 0.56640(12) 0.50366(16) 0.0325(7) Uani 0.883(4) 1 d . . P A 3
S2 S 0.3808(5) 0.5946(2) 0.4835(3) 0.027(2) Uani 0.117(4) 1 d . . P A 4
N4 N 0.3450(6) 0.5120(3) 0.3586(5) 0.0321(19) Uani 0.295(4) 1 d . . P A 5
S3 S 0.39414(8) 0.48970(4) 0.38114(6) 0.0298(4) Uani 0.705(4) 1 d . . P A 6
C1 C 0.6211(2) 0.62196(11) 0.28443(16) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.6825(2) 0.65118(10) 0.23484(17) 0.0328(6) Uani 1 1 d . . . . .
C3 C 0.7862(2) 0.65125(11) 0.25229(19) 0.0388(7) Uani 1 1 d . . . . .
H3 H 0.8193 0.6324 0.2964 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8420(3) 0.67857(12) 0.2062(2) 0.0470(8) Uani 1 1 d . . . . .
H4 H 0.9130 0.6778 0.2180 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7946(3) 0.70659(12) 0.1437(2) 0.0469(8) Uani 1 1 d . . . . .
H5 H 0.8329 0.7259 0.1129 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6923(3) 0.70690(12) 0.1252(2) 0.0481(8) Uani 1 1 d . . . . .
H6 H 0.6599 0.7261 0.0812 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6354(3) 0.67907(12) 0.17078(19) 0.0420(7) Uani 1 1 d . . . . .
H7 H 0.5644 0.6793 0.1578 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6200(2) 0.63813(11) 0.36375(17) 0.0355(6) Uani 1 1 d . . . . .
C9 C 0.6730(2) 0.67927(11) 0.40245(17) 0.0346(6) Uani 1 1 d . . . . .
H9 H 0.7150 0.7009 0.3788 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6532(2) 0.68242(11) 0.47872(18) 0.0365(6) Uani 1 1 d . . . . .
H10 H 0.6792 0.7065 0.5177 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5866(2) 0.64327(12) 0.49046(18) 0.0370(7) Uani 1 1 d . . . . .
C12 C 0.5459(2) 0.63349(12) 0.56052(17) 0.0382(7) Uani 1 1 d . . . . .
C13 C 0.5842(2) 0.66407(12) 0.63389(16) 0.0354(6) Uani 1 1 d . . . . .
C14 C 0.6858(2) 0.66461(11) 0.66562(17) 0.0350(6) Uani 1 1 d . . . . .
H14 H 0.7311 0.6458 0.6405 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7217(3) 0.69224(12) 0.73339(18) 0.0412(7) Uani 1 1 d . . . . .
H15 H 0.7912 0.6925 0.7547 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6550(3) 0.71963(12) 0.77002(19) 0.0486(8) Uani 1 1 d . . . . .
H16 H 0.6793 0.7387 0.8166 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5545(3) 0.71938(13) 0.7395(2) 0.0486(8) Uani 1 1 d . . . . .
H17 H 0.5096 0.7382 0.7650 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5180(3) 0.69168(13) 0.67134(19) 0.0453(8) Uani 1 1 d . . . . .
H18 H 0.4484 0.6915 0.6503 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4730(2) 0.59748(14) 0.56628(17) 0.0439(8) Uani 1 1 d . . . . .
C20 C 0.4350(2) 0.58580(13) 0.63874(17) 0.0411(7) Uani 1 1 d . . . . .
H20 H 0.4558 0.6003 0.6903 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3640(2) 0.55039(12) 0.62066(18) 0.0386(7) Uani 1 1 d . . . . .
H21 H 0.3266 0.5356 0.6574 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3554(2) 0.53918(12) 0.53630(18) 0.0386(7) Uani 1 1 d . . . . .
C23 C 0.2826(2) 0.50647(11) 0.49571(18) 0.0361(6) Uani 1 1 d . . . . .
C24 C 0.1975(2) 0.49139(11) 0.53636(17) 0.0330(6) Uani 1 1 d . . . . .
C25 C 0.1415(2) 0.52759(12) 0.56755(18) 0.0380(7) Uani 1 1 d . . . . .
H25 H 0.1596 0.5613 0.5647 0.046 Uiso 1 1 calc R U . . .
C26 C 0.0600(2) 0.51467(15) 0.60254(19) 0.0461(8) Uani 1 1 d . . . . .
H26 H 0.0227 0.5395 0.6241 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0327(2) 0.46673(16) 0.60643(18) 0.0495(9) Uani 1 1 d . . . . .
H27 H -0.0242 0.4583 0.6298 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0878(3) 0.43002(14) 0.57642(19) 0.0477(8) Uani 1 1 d . . . . .
H28 H 0.0688 0.3965 0.5797 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1709(2) 0.44233(12) 0.54161(19) 0.0405(7) Uani 1 1 d . . . . .
H29 H 0.2090 0.4173 0.5216 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2832(2) 0.48883(13) 0.4181(2) 0.0429(7) Uani 1 1 d . . . . .
C31 C 0.2099(2) 0.46305(11) 0.36325(18) 0.0350(6) Uani 1 1 d . . . . .
H31 H 0.1486 0.4513 0.3765 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2378(2) 0.45701(11) 0.28919(17) 0.0342(6) Uani 1 1 d . . . . .
H32 H 0.1980 0.4403 0.2455 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3322(2) 0.47831(13) 0.28464(17) 0.0414(7) Uani 1 1 d . . . . .
C34 C 0.3805(2) 0.48643(11) 0.21908(17) 0.0336(6) Uani 1 1 d . . . . .
C35 C 0.3386(2) 0.46031(11) 0.14267(16) 0.0335(6) Uani 1 1 d . . . . .
C36 C 0.3334(2) 0.40930(12) 0.14047(18) 0.0383(7) Uani 1 1 d . . . . .
H36 H 0.3583 0.3908 0.1875 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2920(3) 0.38523(12) 0.0701(2) 0.0458(8) Uani 1 1 d . . . . .
H37 H 0.2888 0.3503 0.0692 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2554(3) 0.41154(13) 0.0015(2) 0.0484(8) Uani 1 1 d . . . . .
H38 H 0.2270 0.3949 -0.0466 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2601(3) 0.46221(13) 0.00293(19) 0.0474(8) Uani 1 1 d . . . . .
H39 H 0.2344 0.4804 -0.0443 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3021(2) 0.48689(12) 0.07293(17) 0.0403(7) Uani 1 1 d . . . . .
H40 H 0.3059 0.5218 0.0733 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4611(2) 0.51924(11) 0.21992(16) 0.0315(6) Uani 1 1 d . . . . .
C42 C 0.5133(2) 0.52517(11) 0.15255(16) 0.0337(6) Uani 1 1 d . . . . .
H42 H 0.5042 0.5057 0.1049 0.040 Uiso 1 1 calc R U . . .
C43 C 0.5774(2) 0.56321(11) 0.16908(16) 0.0330(6) Uani 1 1 d . . . . .
H43 H 0.6208 0.5757 0.1350 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5678(2) 0.58139(11) 0.24775(16) 0.0308(6) Uani 1 1 d . . . . .
N1 N 0.49817(17) 0.55337(9) 0.27887(13) 0.0301(5) Uani 1 1 d . . . . .
Pd1 Pd 0.46652(2) 0.56062(2) 0.39271(2) 0.03279(8) Uani 1 1 d . . . . .
B1 B 0.8720(2) 0.36380(13) 0.18471(19) 0.0327(7) Uani 1 1 d . . . . .
C45 C 0.7561(2) 0.35174(11) 0.13923(16) 0.0332(6) Uani 1 1 d . . . . .
C46 C 0.6911(2) 0.38171(12) 0.08820(18) 0.0381(7) Uani 1 1 d . . . . .
C47 C 0.5952(3) 0.36813(13) 0.05300(19) 0.0462(8) Uani 1 1 d . . . . .
C48 C 0.5609(2) 0.32153(13) 0.0656(2) 0.0456(8) Uani 1 1 d . . . . .
C49 C 0.6233(2) 0.28927(12) 0.11329(18) 0.0396(7) Uani 1 1 d . . . . .
C50 C 0.7173(2) 0.30514(11) 0.14831(16) 0.0340(6) Uani 1 1 d . . . . .
F1 F 0.71802(15) 0.42750(7) 0.06881(11) 0.0468(4) Uani 1 1 d . . . . .
F2 F 0.53596(16) 0.39966(9) 0.00534(13) 0.0644(6) Uani 1 1 d . . . . .
F3 F 0.46912(15) 0.30694(9) 0.03081(13) 0.0632(6) Uani 1 1 d . . . . .
F4 F 0.59263(14) 0.24323(7) 0.12476(11) 0.0469(4) Uani 1 1 d . . . . .
F5 F 0.77350(12) 0.27198(6) 0.19668(10) 0.0370(4) Uani 1 1 d . . . . .
C51 C 0.9017(2) 0.42257(11) 0.17953(17) 0.0343(6) Uani 1 1 d . . . . .
C52 C 0.8399(2) 0.45772(11) 0.20671(17) 0.0347(6) Uani 1 1 d . . . . .
C53 C 0.8560(2) 0.50757(12) 0.20750(18) 0.0399(7) Uani 1 1 d . . . . .
C54 C 0.9399(3) 0.52548(12) 0.1805(2) 0.0450(8) Uani 1 1 d . . . . .
C55 C 1.0048(2) 0.49307(13) 0.1552(2) 0.0454(8) Uani 1 1 d . . . . .
C56 C 0.9861(2) 0.44302(12) 0.15589(18) 0.0385(7) Uani 1 1 d . . . . .
F6 F 0.75672(13) 0.44242(6) 0.23472(10) 0.0387(4) Uani 1 1 d . . . . .
F7 F 0.79147(14) 0.53843(7) 0.23453(12) 0.0493(5) Uani 1 1 d . . . . .
F8 F 0.95641(16) 0.57432(7) 0.18024(15) 0.0623(6) Uani 1 1 d . . . . .
F9 F 1.08799(15) 0.50995(8) 0.13001(14) 0.0602(6) Uani 1 1 d . . . . .
F10 F 1.05699(13) 0.41414(7) 0.13189(12) 0.0466(4) Uani 1 1 d . . . . .
C57 C 0.8878(2) 0.35294(10) 0.28298(17) 0.0314(6) Uani 1 1 d . . . . .
C58 C 0.8149(2) 0.34366(10) 0.32988(17) 0.0323(6) Uani 1 1 d . . . . .
C59 C 0.8348(2) 0.33343(11) 0.41189(17) 0.0350(6) Uani 1 1 d . . . . .
C60 C 0.9318(2) 0.33245(11) 0.45118(17) 0.0378(7) Uani 1 1 d . . . . .
C61 C 1.0077(2) 0.34312(11) 0.40843(18) 0.0378(7) Uani 1 1 d . . . . .
C62 C 0.9845(2) 0.35345(11) 0.32771(17) 0.0347(6) Uani 1 1 d . . . . .
F11 F 0.71655(12) 0.34333(6) 0.29728(9) 0.0361(4) Uani 1 1 d . . . . .
F12 F 0.75916(14) 0.32383(7) 0.45238(10) 0.0438(4) Uani 1 1 d . . . . .
F13 F 0.95293(15) 0.32141(7) 0.53033(10) 0.0493(5) Uani 1 1 d . . . . .
F14 F 1.10425(13) 0.34217(8) 0.44616(11) 0.0483(5) Uani 1 1 d . . . . .
F15 F 1.06288(12) 0.36398(7) 0.28963(10) 0.0407(4) Uani 1 1 d . . . . .
C63 C 0.9404(2) 0.32692(11) 0.13741(17) 0.0341(6) Uani 1 1 d . . . . .
C64 C 0.9887(2) 0.28385(11) 0.16683(17) 0.0363(6) Uani 1 1 d . . . . .
C65 C 1.0405(2) 0.25387(12) 0.12188(19) 0.0401(7) Uani 1 1 d . . . . .
C66 C 1.0454(2) 0.26540(13) 0.0434(2) 0.0441(8) Uani 1 1 d . . . . .
C67 C 0.9975(3) 0.30694(13) 0.00997(19) 0.0451(8) Uani 1 1 d . . . . .
C68 C 0.9462(2) 0.33609(12) 0.05670(19) 0.0396(7) Uani 1 1 d . . . . .
F16 F 0.98665(13) 0.26804(7) 0.24251(10) 0.0414(4) Uani 1 1 d . . . . .
F17 F 1.08463(15) 0.21230(7) 0.15405(12) 0.0504(5) Uani 1 1 d . . . . .
F18 F 1.09526(16) 0.23579(8) -0.00075(12) 0.0588(6) Uani 1 1 d . . . . .
F19 F 1.00006(17) 0.31881(9) -0.06737(12) 0.0624(6) Uani 1 1 d . . . . .
F20 F 0.89972(15) 0.37628(7) 0.02016(10) 0.0485(5) Uani 1 1 d . . . . .
C69 C 0.2996(6) 0.1240(3) 0.1402(5) 0.135(3) Uani 1 1 d D U . . .
H69 H 0.3050 0.0985 0.1000 0.202 Uiso 1 1 calc R U . . .
H69A H 0.3541 0.1478 0.1410 0.202 Uiso 1 1 calc R U . . .
H69B H 0.2351 0.1409 0.1262 0.202 Uiso 1 1 calc R U . . .
C70 C 0.3063(7) 0.1016(3) 0.2192(5) 0.169(4) Uani 1 1 d D U . . .
H70 H 0.3779 0.0939 0.2379 0.203 Uiso 1 1 calc R U . . .
H70A H 0.2709 0.0696 0.2110 0.203 Uiso 1 1 calc R U . . .
C71 C 0.2685(10) 0.1270(5) 0.2895(7) 0.230(5) Uani 1 1 d D U . . .
H71 H 0.3020 0.1590 0.2841 0.276 Uiso 1 1 calc R U . . .
H71A H 0.3145 0.1101 0.3329 0.276 Uiso 1 1 calc R U . . .
C72 C 0.1959(8) 0.1460(4) 0.3432(7) 0.229(5) Uani 1 1 d D U . . .
H72 H 0.1307 0.1534 0.3091 0.274 Uiso 1 1 calc R U . . .
H72A H 0.1848 0.1198 0.3817 0.274 Uiso 1 1 calc R U . . .
C73 C 0.2339(8) 0.1913(3) 0.3895(6) 0.183(4) Uani 1 1 d D U . . .
H73 H 0.2717 0.1814 0.4426 0.220 Uiso 1 1 calc R U . . .
H73A H 0.2807 0.2088 0.3598 0.220 Uiso 1 1 calc R U . . .
C74 C 0.1572(5) 0.2236(3) 0.4014(4) 0.110(2) Uani 1 1 d D U . . .
H74 H 0.1762 0.2407 0.4531 0.165 Uiso 1 1 calc R U . . .
H74A H 0.0954 0.2050 0.4020 0.165 Uiso 1 1 calc R U . . .
H74B H 0.1464 0.2478 0.3575 0.165 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C11 1.387(4) . ?
N2 C8 1.396(4) . ?
N2 Pd1 2.038(3) . ?
S1 C8 1.703(6) . ?
S1 C11 1.778(6) . ?
S1 Pd1 2.007(4) . ?
N3 C22 1.396(4) . ?
N3 C19 1.413(4) . ?
N3 Pd1 2.033(3) . ?
S2 C19 1.708(7) . ?
S2 C22 1.808(7) . ?
S2 Pd1 2.263(6) . ?
N4 C33 1.530(9) . ?
N4 C30 1.541(8) . ?
N4 Pd1 2.113(8) . ?
S3 C30 1.719(3) . ?
S3 C33 1.724(3) . ?
S3 Pd1 2.1559(10) . ?
C1 C44 1.402(4) . ?
C1 C8 1.406(4) . ?
C1 C2 1.499(4) . ?
C2 C7 1.382(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.425(4) . ?
C9 C10 1.355(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.430(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(4) . ?
C12 C19 1.405(4) . ?
C12 C13 1.505(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.397(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.434(4) . ?
C20 C21 1.359(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.435(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(4) . ?
C23 C30 1.391(4) . ?
C23 C24 1.492(4) . ?
C24 C29 1.388(4) . ?
C24 C25 1.397(4) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.358(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.421(4) . ?
C31 C32 1.369(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.417(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C34 C41 1.408(4) . ?
C34 C35 1.493(4) . ?
C35 C36 1.388(4) . ?
C35 C40 1.395(4) . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N1 1.388(4) . ?
C41 C42 1.441(4) . ?
C42 C43 1.348(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.437(4) . ?
C43 H43 0.9500 . ?
C44 N1 1.382(3) . ?
N1 Pd1 2.039(2) . ?
B1 C51 1.652(5) . ?
B1 C63 1.655(4) . ?
B1 C57 1.655(4) . ?
B1 C45 1.659(4) . ?
C45 C46 1.386(4) . ?
C45 C50 1.389(4) . ?
C46 F1 1.351(4) . ?
C46 C47 1.385(5) . ?
C47 F2 1.343(4) . ?
C47 C48 1.377(5) . ?
C48 F3 1.343(4) . ?
C48 C49 1.378(5) . ?
C49 F4 1.342(4) . ?
C49 C50 1.379(4) . ?
C50 F5 1.358(3) . ?
C51 C56 1.387(4) . ?
C51 C52 1.396(4) . ?
C52 F6 1.357(3) . ?
C52 C53 1.371(4) . ?
C53 F7 1.344(4) . ?
C53 C54 1.380(5) . ?
C54 F8 1.346(4) . ?
C54 C55 1.362(5) . ?
C55 F9 1.348(4) . ?
C55 C56 1.384(5) . ?
C56 F10 1.353(3) . ?
C57 C58 1.386(4) . ?
C57 C62 1.397(4) . ?
C58 F11 1.353(3) . ?
C58 C59 1.387(4) . ?
C59 F12 1.346(3) . ?
C59 C60 1.369(4) . ?
C60 F13 1.346(3) . ?
C60 C61 1.381(4) . ?
C61 F14 1.354(3) . ?
C61 C62 1.369(4) . ?
C62 F15 1.358(3) . ?
C63 C64 1.391(4) . ?
C63 C68 1.394(4) . ?
C64 F16 1.347(3) . ?
C64 C65 1.380(4) . ?
C65 F17 1.348(4) . ?
C65 C66 1.368(4) . ?
C66 F18 1.350(3) . ?
C66 C67 1.374(5) . ?
C67 F19 1.345(3) . ?
C67 C68 1.382(4) . ?
C68 F20 1.355(4) . ?
C69 C70 1.449(7) . ?
C69 H69 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C70 C71 1.529(8) . ?
C70 H70 0.9900 . ?
C70 H70A 0.9900 . ?
C71 C72 1.530(8) . ?
C71 H71 0.9900 . ?
C71 H71A 0.9900 . ?
C72 C73 1.501(8) . ?
C72 H72 0.9900 . ?
C72 H72A 0.9900 . ?
C73 C74 1.399(8) . ?
C73 H73 0.9900 . ?
C73 H73A 0.9900 . ?
C74 H74 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N2 C8 108.2(3) . . ?
C11 N2 Pd1 127.2(2) . . ?
C8 N2 Pd1 124.6(2) . . ?
C8 S1 C11 80.7(3) . . ?
C8 S1 Pd1 110.6(3) . . ?
C11 S1 Pd1 108.8(3) . . ?
C22 N3 C19 106.0(2) . . ?
C22 N3 Pd1 128.8(2) . . ?
C19 N3 Pd1 125.1(2) . . ?
C19 S2 C22 79.2(3) . . ?
C19 S2 Pd1 100.4(3) . . ?
C22 S2 Pd1 98.8(3) . . ?
C33 N4 C30 106.4(5) . . ?
C33 N4 Pd1 124.9(5) . . ?
C30 N4 Pd1 124.2(5) . . ?
C30 S3 C33 91.14(16) . . ?
C30 S3 Pd1 113.05(12) . . ?
C33 S3 Pd1 112.80(12) . . ?
C44 C1 C8 125.2(3) . . ?
C44 C1 C2 117.7(2) . . ?
C8 C1 C2 117.1(3) . . ?
C7 C2 C3 118.9(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.9(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C1 126.2(3) . . ?
N2 C8 C9 107.3(3) . . ?
C1 C8 C9 126.4(3) . . ?
C1 C8 S1 113.3(3) . . ?
C9 C8 S1 114.1(3) . . ?
C10 C9 C8 108.5(3) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
C9 C10 C11 108.2(3) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 H10 125.9 . . ?
N2 C11 C12 125.4(3) . . ?
N2 C11 C10 107.5(3) . . ?
C12 C11 C10 126.9(3) . . ?
C12 C11 S1 116.3(3) . . ?
C10 C11 S1 111.6(2) . . ?
C19 C12 C11 124.6(3) . . ?
C19 C12 C13 118.5(2) . . ?
C11 C12 C13 116.9(3) . . ?
C14 C13 C18 119.4(3) . . ?
C14 C13 C12 120.2(3) . . ?
C18 C13 C12 120.4(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C12 C19 N3 126.6(3) . . ?
C12 C19 C20 124.6(3) . . ?
N3 C19 C20 108.7(3) . . ?
C12 C19 S2 113.8(3) . . ?
C20 C19 S2 111.3(3) . . ?
C21 C20 C19 107.9(3) . . ?
C21 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
C20 C21 C22 108.0(3) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
N3 C22 C23 127.9(3) . . ?
N3 C22 C21 109.2(3) . . ?
C23 C22 C21 123.0(3) . . ?
C23 C22 S2 117.4(3) . . ?
C21 C22 S2 108.5(3) . . ?
C30 C23 C22 123.7(3) . . ?
C30 C23 C24 117.5(3) . . ?
C22 C23 C24 118.8(3) . . ?
C29 C24 C25 119.3(3) . . ?
C29 C24 C23 121.5(3) . . ?
C25 C24 C23 119.2(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 119.6(3) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C23 C30 C31 131.7(3) . . ?
C23 C30 N4 123.8(4) . . ?
C31 C30 N4 100.2(4) . . ?
C23 C30 S3 118.5(2) . . ?
C31 C30 S3 109.3(2) . . ?
C32 C31 C30 112.3(3) . . ?
C32 C31 H31 123.8 . . ?
C30 C31 H31 123.8 . . ?
C31 C32 C33 112.8(3) . . ?
C31 C32 H32 123.6 . . ?
C33 C32 H32 123.6 . . ?
C34 C33 C32 131.0(3) . . ?
C34 C33 N4 123.0(4) . . ?
C32 C33 N4 100.4(4) . . ?
C34 C33 S3 119.8(2) . . ?
C32 C33 S3 108.9(2) . . ?
C33 C34 C41 124.0(3) . . ?
C33 C34 C35 116.4(3) . . ?
C41 C34 C35 119.5(2) . . ?
C36 C35 C40 119.0(3) . . ?
C36 C35 C34 120.5(3) . . ?
C40 C35 C34 120.4(3) . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
N1 C41 C34 128.1(2) . . ?
N1 C41 C42 108.6(2) . . ?
C34 C41 C42 123.0(3) . . ?
C43 C42 C41 107.9(2) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
C42 C43 C44 107.4(2) . . ?
C42 C43 H43 126.3 . . ?
C44 C43 H43 126.3 . . ?
N1 C44 C1 126.9(2) . . ?
N1 C44 C43 109.3(2) . . ?
C1 C44 C43 123.7(2) . . ?
C44 N1 C41 106.7(2) . . ?
C44 N1 Pd1 124.47(18) . . ?
C41 N1 Pd1 128.78(18) . . ?
S1 Pd1 N1 89.68(13) . . ?
N3 Pd1 N1 176.53(10) . . ?
N2 Pd1 N1 92.31(10) . . ?
N1 Pd1 N4 87.8(2) . . ?
N1 Pd1 S3 89.59(7) . . ?
N1 Pd1 S2 152.17(19) . . ?
C51 B1 C63 113.5(2) . . ?
C51 B1 C57 103.5(2) . . ?
C63 B1 C57 112.4(2) . . ?
C51 B1 C45 112.7(2) . . ?
C63 B1 C45 102.8(2) . . ?
C57 B1 C45 112.2(2) . . ?
C46 C45 C50 113.0(3) . . ?
C46 C45 B1 128.5(3) . . ?
C50 C45 B1 118.4(3) . . ?
F1 C46 C47 114.5(3) . . ?
F1 C46 C45 121.4(3) . . ?
C47 C46 C45 124.1(3) . . ?
F2 C47 C48 119.7(3) . . ?
F2 C47 C46 120.6(3) . . ?
C48 C47 C46 119.7(3) . . ?
F3 C48 C47 121.1(3) . . ?
F3 C48 C49 119.9(3) . . ?
C47 C48 C49 119.0(3) . . ?
F4 C49 C48 120.1(3) . . ?
F4 C49 C50 121.1(3) . . ?
C48 C49 C50 118.8(3) . . ?
F5 C50 C49 115.7(3) . . ?
F5 C50 C45 119.1(3) . . ?
C49 C50 C45 125.3(3) . . ?
C56 C51 C52 112.8(3) . . ?
C56 C51 B1 128.4(3) . . ?
C52 C51 B1 118.6(3) . . ?
F6 C52 C53 116.0(3) . . ?
F6 C52 C51 118.8(3) . . ?
C53 C52 C51 125.1(3) . . ?
F7 C53 C52 120.5(3) . . ?
F7 C53 C54 120.6(3) . . ?
C52 C53 C54 118.9(3) . . ?
F8 C54 C55 121.3(3) . . ?
F8 C54 C53 119.7(3) . . ?
C55 C54 C53 119.0(3) . . ?
F9 C55 C54 119.7(3) . . ?
F9 C55 C56 120.1(3) . . ?
C54 C55 C56 120.2(3) . . ?
F10 C56 C55 115.3(3) . . ?
F10 C56 C51 120.9(3) . . ?
C55 C56 C51 123.9(3) . . ?
C58 C57 C62 112.9(3) . . ?
C58 C57 B1 127.9(3) . . ?
C62 C57 B1 119.2(2) . . ?
F11 C58 C57 121.2(2) . . ?
F11 C58 C59 114.5(2) . . ?
C57 C58 C59 124.3(3) . . ?
F12 C59 C60 120.2(3) . . ?
F12 C59 C58 120.2(3) . . ?
C60 C59 C58 119.6(3) . . ?
F13 C60 C59 120.6(3) . . ?
F13 C60 C61 120.4(3) . . ?
C59 C60 C61 118.9(3) . . ?
F14 C61 C62 120.8(3) . . ?
F14 C61 C60 119.8(3) . . ?
C62 C61 C60 119.4(3) . . ?
F15 C62 C61 116.2(3) . . ?
F15 C62 C57 119.0(2) . . ?
C61 C62 C57 124.8(3) . . ?
C64 C63 C68 113.3(3) . . ?
C64 C63 B1 127.3(3) . . ?
C68 C63 B1 119.1(3) . . ?
F16 C64 C65 114.9(3) . . ?
F16 C64 C63 121.4(3) . . ?
C65 C64 C63 123.7(3) . . ?
F17 C65 C66 119.3(3) . . ?
F17 C65 C64 120.5(3) . . ?
C66 C65 C64 120.2(3) . . ?
F18 C66 C65 120.2(3) . . ?
F18 C66 C67 120.7(3) . . ?
C65 C66 C67 119.1(3) . . ?
F19 C67 C66 120.3(3) . . ?
F19 C67 C68 120.6(3) . . ?
C66 C67 C68 119.1(3) . . ?
F20 C68 C67 116.4(3) . . ?
F20 C68 C63 119.2(3) . . ?
C67 C68 C63 124.5(3) . . ?
C70 C69 H69 109.5 . . ?
C70 C69 H69A 109.5 . . ?
H69 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C69 C70 C71 122.6(9) . . ?
C69 C70 H70 106.7 . . ?
C71 C70 H70 106.7 . . ?
C69 C70 H70A 106.7 . . ?
C71 C70 H70A 106.7 . . ?
H70 C70 H70A 106.6 . . ?
C70 C71 C72 159.8(12) . . ?
C70 C71 H71 96.2 . . ?
C72 C71 H71 96.2 . . ?
C70 C71 H71A 96.2 . . ?
C72 C71 H71A 96.2 . . ?
H71 C71 H71A 103.4 . . ?
C73 C72 C71 112.5(10) . . ?
C73 C72 H72 109.1 . . ?
C71 C72 H72 109.1 . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
H72 C72 H72A 107.8 . . ?
C74 C73 C72 113.0(9) . . ?
C74 C73 H73 109.0 . . ?
C72 C73 H73 109.0 . . ?
C74 C73 H73A 109.0 . . ?
C72 C73 H73A 109.0 . . ?
H73 C73 H73A 107.8 . . ?
C73 C74 H74 109.5 . . ?
C73 C74 H74A 109.5 . . ?
H74 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C44 C1 C2 C7 68.8(4) . . . . ?
C8 C1 C2 C7 -110.0(3) . . . . ?
C44 C1 C2 C3 -111.8(3) . . . . ?
C8 C1 C2 C3 69.4(4) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 -179.8(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C3 C2 C7 C6 -0.4(5) . . . . ?
C1 C2 C7 C6 179.1(3) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C11 N2 C8 C1 177.6(3) . . . . ?
Pd1 N2 C8 C1 -0.7(5) . . . . ?
C11 N2 C8 C9 -5.0(4) . . . . ?
Pd1 N2 C8 C9 176.6(3) . . . . ?
C44 C1 C8 N2 -2.9(5) . . . . ?
C2 C1 C8 N2 175.7(3) . . . . ?
C44 C1 C8 C9 -179.7(3) . . . . ?
C2 C1 C8 C9 -1.1(5) . . . . ?
C44 C1 C8 S1 29.8(4) . . . . ?
C2 C1 C8 S1 -151.6(3) . . . . ?
C11 S1 C8 C1 -169.1(3) . . . . ?
Pd1 S1 C8 C1 -62.4(4) . . . . ?
C11 S1 C8 C9 36.6(3) . . . . ?
Pd1 S1 C8 C9 143.3(3) . . . . ?
N2 C8 C9 C10 3.3(4) . . . . ?
C1 C8 C9 C10 -179.4(3) . . . . ?
S1 C8 C9 C10 -29.1(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C8 N2 C11 C12 -179.0(3) . . . . ?
Pd1 N2 C11 C12 -0.7(6) . . . . ?
C8 N2 C11 C10 4.9(4) . . . . ?
Pd1 N2 C11 C10 -176.8(3) . . . . ?
C9 C10 C11 N2 -2.9(4) . . . . ?
C9 C10 C11 C12 -178.9(3) . . . . ?
C9 C10 C11 S1 27.7(4) . . . . ?
C8 S1 C11 C12 167.5(3) . . . . ?
Pd1 S1 C11 C12 58.8(4) . . . . ?
C8 S1 C11 C10 -36.0(3) . . . . ?
Pd1 S1 C11 C10 -144.7(2) . . . . ?
N2 C11 C12 C19 -2.0(6) . . . . ?
C10 C11 C12 C19 173.4(3) . . . . ?
S1 C11 C12 C19 -34.3(5) . . . . ?
N2 C11 C12 C13 178.0(3) . . . . ?
C10 C11 C12 C13 -6.7(5) . . . . ?
S1 C11 C12 C13 145.7(3) . . . . ?
C19 C12 C13 C14 122.1(3) . . . . ?
C11 C12 C13 C14 -57.9(4) . . . . ?
C19 C12 C13 C18 -57.2(4) . . . . ?
C11 C12 C13 C18 122.9(3) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
C12 C13 C14 C15 -179.4(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C12 C13 C18 C17 179.4(3) . . . . ?
C11 C12 C19 N3 -1.9(6) . . . . ?
C13 C12 C19 N3 178.1(3) . . . . ?
C11 C12 C19 C20 176.8(3) . . . . ?
C13 C12 C19 C20 -3.2(5) . . . . ?
C11 C12 C19 S2 -41.3(5) . . . . ?
C13 C12 C19 S2 138.8(3) . . . . ?
C22 N3 C19 C12 -176.4(3) . . . . ?
Pd1 N3 C19 C12 7.9(5) . . . . ?
C22 N3 C19 C20 4.7(4) . . . . ?
Pd1 N3 C19 C20 -171.0(2) . . . . ?
C22 S2 C19 C12 168.9(3) . . . . ?
Pd1 S2 C19 C12 71.8(4) . . . . ?
C22 S2 C19 C20 -44.1(4) . . . . ?
Pd1 S2 C19 C20 -141.2(3) . . . . ?
C12 C19 C20 C21 178.3(3) . . . . ?
N3 C19 C20 C21 -2.8(4) . . . . ?
S2 C19 C20 C21 35.6(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C19 N3 C22 C23 173.2(3) . . . . ?
Pd1 N3 C22 C23 -11.3(5) . . . . ?
C19 N3 C22 C21 -4.9(4) . . . . ?
Pd1 N3 C22 C21 170.6(3) . . . . ?
C20 C21 C22 N3 3.3(4) . . . . ?
C20 C21 C22 C23 -174.9(3) . . . . ?
C20 C21 C22 S2 -32.2(4) . . . . ?
C19 S2 C22 C23 -172.0(3) . . . . ?
Pd1 S2 C22 C23 -73.0(3) . . . . ?
C19 S2 C22 C21 43.0(3) . . . . ?
Pd1 S2 C22 C21 141.9(2) . . . . ?
N3 C22 C23 C30 13.2(6) . . . . ?
C21 C22 C23 C30 -168.9(3) . . . . ?
S2 C22 C23 C30 51.4(5) . . . . ?
N3 C22 C23 C24 -164.1(3) . . . . ?
C21 C22 C23 C24 13.8(5) . . . . ?
S2 C22 C23 C24 -125.9(3) . . . . ?
C30 C23 C24 C29 51.7(4) . . . . ?
C22 C23 C24 C29 -130.9(3) . . . . ?
C30 C23 C24 C25 -126.3(3) . . . . ?
C22 C23 C24 C25 51.2(4) . . . . ?
C29 C24 C25 C26 -0.6(5) . . . . ?
C23 C24 C25 C26 177.4(3) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C25 C24 C29 C28 1.2(5) . . . . ?
C23 C24 C29 C28 -176.8(3) . . . . ?
C27 C28 C29 C24 -0.6(5) . . . . ?
C22 C23 C30 C31 -168.1(4) . . . . ?
C24 C23 C30 C31 9.2(6) . . . . ?
C22 C23 C30 N4 -16.3(6) . . . . ?
C24 C23 C30 N4 161.0(5) . . . . ?
C22 C23 C30 S3 21.6(5) . . . . ?
C24 C23 C30 S3 -161.1(2) . . . . ?
C33 N4 C30 C23 174.4(4) . . . . ?
Pd1 N4 C30 C23 17.4(8) . . . . ?
C33 N4 C30 C31 -26.7(6) . . . . ?
Pd1 N4 C30 C31 176.3(5) . . . . ?
C33 S3 C30 C23 -166.8(3) . . . . ?
Pd1 S3 C30 C23 -51.4(3) . . . . ?
C33 S3 C30 C31 20.8(3) . . . . ?
Pd1 S3 C30 C31 136.3(2) . . . . ?
C23 C30 C31 C32 173.7(4) . . . . ?
N4 C30 C31 C32 17.2(5) . . . . ?
S3 C30 C31 C32 -15.3(4) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C31 C32 C33 C34 -169.8(4) . . . . ?
C31 C32 C33 N4 -16.4(5) . . . . ?
C31 C32 C33 S3 16.2(4) . . . . ?
C30 N4 C33 C34 -177.4(4) . . . . ?
Pd1 N4 C33 C34 -20.6(8) . . . . ?
C30 N4 C33 C32 26.3(6) . . . . ?
Pd1 N4 C33 C32 -176.9(5) . . . . ?
C30 S3 C33 C34 164.1(3) . . . . ?
Pd1 S3 C33 C34 48.4(3) . . . . ?
C30 S3 C33 C32 -21.1(3) . . . . ?
Pd1 S3 C33 C32 -136.8(2) . . . . ?
C32 C33 C34 C41 162.4(3) . . . . ?
N4 C33 C34 C41 14.1(6) . . . . ?
S3 C33 C34 C41 -24.1(5) . . . . ?
C32 C33 C34 C35 -14.0(5) . . . . ?
N4 C33 C34 C35 -162.3(5) . . . . ?
S3 C33 C34 C35 159.4(2) . . . . ?
C33 C34 C35 C36 -59.4(4) . . . . ?
C41 C34 C35 C36 124.0(3) . . . . ?
C33 C34 C35 C40 119.0(3) . . . . ?
C41 C34 C35 C40 -57.6(4) . . . . ?
C40 C35 C36 C37 -0.3(4) . . . . ?
C34 C35 C36 C37 178.2(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C35 -0.9(5) . . . . ?
C36 C35 C40 C39 0.8(5) . . . . ?
C34 C35 C40 C39 -177.7(3) . . . . ?
C33 C34 C41 N1 -9.3(5) . . . . ?
C35 C34 C41 N1 167.0(3) . . . . ?
C33 C34 C41 C42 176.7(3) . . . . ?
C35 C34 C41 C42 -7.0(4) . . . . ?
N1 C41 C42 C43 -2.4(3) . . . . ?
C34 C41 C42 C43 172.6(3) . . . . ?
C41 C42 C43 C44 0.9(3) . . . . ?
C8 C1 C44 N1 6.9(5) . . . . ?
C2 C1 C44 N1 -171.7(3) . . . . ?
C8 C1 C44 C43 -174.3(3) . . . . ?
C2 C1 C44 C43 7.1(4) . . . . ?
C42 C43 C44 N1 0.8(3) . . . . ?
C42 C43 C44 C1 -178.1(3) . . . . ?
C1 C44 N1 C41 176.6(3) . . . . ?
C43 C44 N1 C41 -2.3(3) . . . . ?
C1 C44 N1 Pd1 -6.6(4) . . . . ?
C43 C44 N1 Pd1 174.52(19) . . . . ?
C34 C41 N1 C44 -171.9(3) . . . . ?
C42 C41 N1 C44 2.8(3) . . . . ?
C34 C41 N1 Pd1 11.5(4) . . . . ?
C42 C41 N1 Pd1 -173.77(19) . . . . ?
C51 B1 C45 C46 11.9(4) . . . . ?
C63 B1 C45 C46 -110.7(3) . . . . ?
C57 B1 C45 C46 128.3(3) . . . . ?
C51 B1 C45 C50 -171.6(2) . . . . ?
C63 B1 C45 C50 65.8(3) . . . . ?
C57 B1 C45 C50 -55.3(3) . . . . ?
C50 C45 C46 F1 -176.6(3) . . . . ?
B1 C45 C46 F1 0.1(5) . . . . ?
C50 C45 C46 C47 3.4(4) . . . . ?
B1 C45 C46 C47 180.0(3) . . . . ?
F1 C46 C47 F2 -1.4(4) . . . . ?
C45 C46 C47 F2 178.7(3) . . . . ?
F1 C46 C47 C48 177.3(3) . . . . ?
C45 C46 C47 C48 -2.6(5) . . . . ?
F2 C47 C48 F3 0.2(5) . . . . ?
C46 C47 C48 F3 -178.5(3) . . . . ?
F2 C47 C48 C49 178.7(3) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
F3 C48 C49 F4 0.3(5) . . . . ?
C47 C48 C49 F4 -178.2(3) . . . . ?
F3 C48 C49 C50 180.0(3) . . . . ?
C47 C48 C49 C50 1.4(5) . . . . ?
F4 C49 C50 F5 -2.4(4) . . . . ?
C48 C49 C50 F5 177.9(3) . . . . ?
F4 C49 C50 C45 179.2(3) . . . . ?
C48 C49 C50 C45 -0.5(5) . . . . ?
C46 C45 C50 F5 179.9(2) . . . . ?
B1 C45 C50 F5 2.9(4) . . . . ?
C46 C45 C50 C49 -1.8(4) . . . . ?
B1 C45 C50 C49 -178.8(3) . . . . ?
C63 B1 C51 C56 -14.0(4) . . . . ?
C57 B1 C51 C56 108.1(3) . . . . ?
C45 B1 C51 C56 -130.4(3) . . . . ?
C63 B1 C51 C52 170.7(3) . . . . ?
C57 B1 C51 C52 -67.2(3) . . . . ?
C45 B1 C51 C52 54.3(3) . . . . ?
C56 C51 C52 F6 -177.4(2) . . . . ?
B1 C51 C52 F6 -1.4(4) . . . . ?
C56 C51 C52 C53 2.8(4) . . . . ?
B1 C51 C52 C53 178.8(3) . . . . ?
F6 C52 C53 F7 -0.2(4) . . . . ?
C51 C52 C53 F7 179.6(3) . . . . ?
F6 C52 C53 C54 179.4(3) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
F7 C53 C54 F8 -0.8(5) . . . . ?
C52 C53 C54 F8 179.5(3) . . . . ?
F7 C53 C54 C55 178.6(3) . . . . ?
C52 C53 C54 C55 -1.1(5) . . . . ?
F8 C54 C55 F9 0.6(5) . . . . ?
C53 C54 C55 F9 -178.8(3) . . . . ?
F8 C54 C55 C56 -179.9(3) . . . . ?
C53 C54 C55 C56 0.7(5) . . . . ?
F9 C55 C56 F10 1.4(5) . . . . ?
C54 C55 C56 F10 -178.1(3) . . . . ?
F9 C55 C56 C51 -178.9(3) . . . . ?
C54 C55 C56 C51 1.6(5) . . . . ?
C52 C51 C56 F10 176.5(3) . . . . ?
B1 C51 C56 F10 1.0(5) . . . . ?
C52 C51 C56 C55 -3.2(5) . . . . ?
B1 C51 C56 C55 -178.7(3) . . . . ?
C51 B1 C57 C58 110.3(3) . . . . ?
C63 B1 C57 C58 -126.9(3) . . . . ?
C45 B1 C57 C58 -11.5(4) . . . . ?
C51 B1 C57 C62 -68.6(3) . . . . ?
C63 B1 C57 C62 54.2(4) . . . . ?
C45 B1 C57 C62 169.6(3) . . . . ?
C62 C57 C58 F11 177.9(2) . . . . ?
B1 C57 C58 F11 -1.1(4) . . . . ?
C62 C57 C58 C59 -3.1(4) . . . . ?
B1 C57 C58 C59 178.0(3) . . . . ?
F11 C58 C59 F12 0.5(4) . . . . ?
C57 C58 C59 F12 -178.6(3) . . . . ?
F11 C58 C59 C60 179.6(3) . . . . ?
C57 C58 C59 C60 0.5(5) . . . . ?
F12 C59 C60 F13 0.7(4) . . . . ?
C58 C59 C60 F13 -178.4(3) . . . . ?
F12 C59 C60 C61 -179.1(3) . . . . ?
C58 C59 C60 C61 1.8(4) . . . . ?
F13 C60 C61 F14 0.4(4) . . . . ?
C59 C60 C61 F14 -179.8(3) . . . . ?
F13 C60 C61 C62 179.0(3) . . . . ?
C59 C60 C61 C62 -1.3(5) . . . . ?
F14 C61 C62 F15 -2.0(4) . . . . ?
C60 C61 C62 F15 179.5(3) . . . . ?
F14 C61 C62 C57 176.8(3) . . . . ?
C60 C61 C62 C57 -1.7(5) . . . . ?
C58 C57 C62 F15 -177.5(2) . . . . ?
B1 C57 C62 F15 1.5(4) . . . . ?
C58 C57 C62 C61 3.7(4) . . . . ?
B1 C57 C62 C61 -177.2(3) . . . . ?
C51 B1 C63 C64 131.8(3) . . . . ?
C57 B1 C63 C64 14.7(4) . . . . ?
C45 B1 C63 C64 -106.2(3) . . . . ?
C51 B1 C63 C68 -53.9(4) . . . . ?
C57 B1 C63 C68 -171.0(3) . . . . ?
C45 B1 C63 C68 68.1(3) . . . . ?
C68 C63 C64 F16 -176.8(3) . . . . ?
B1 C63 C64 F16 -2.3(5) . . . . ?
C68 C63 C64 C65 2.2(4) . . . . ?
B1 C63 C64 C65 176.8(3) . . . . ?
F16 C64 C65 F17 -0.1(4) . . . . ?
C63 C64 C65 F17 -179.2(3) . . . . ?
F16 C64 C65 C66 178.2(3) . . . . ?
C63 C64 C65 C66 -0.9(5) . . . . ?
F17 C65 C66 F18 -1.1(5) . . . . ?
C64 C65 C66 F18 -179.4(3) . . . . ?
F17 C65 C66 C67 177.8(3) . . . . ?
C64 C65 C66 C67 -0.5(5) . . . . ?
F18 C66 C67 F19 -0.3(5) . . . . ?
C65 C66 C67 F19 -179.2(3) . . . . ?
F18 C66 C67 C68 179.3(3) . . . . ?
C65 C66 C67 C68 0.4(5) . . . . ?
F19 C67 C68 F20 0.2(5) . . . . ?
C66 C67 C68 F20 -179.4(3) . . . . ?
F19 C67 C68 C63 -179.3(3) . . . . ?
C66 C67 C68 C63 1.1(5) . . . . ?
C64 C63 C68 F20 178.2(3) . . . . ?
B1 C63 C68 F20 3.2(4) . . . . ?
C64 C63 C68 C67 -2.3(5) . . . . ?
B1 C63 C68 C67 -177.4(3) . . . . ?
C69 C70 C71 C72 79(4) . . . . ?
C70 C71 C72 C73 -152(3) . . . . ?
C71 C72 C73 C74 146.8(10) . . . . ?

_refine_diff_density_max         1.451
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_mf-28-1_sqd
_database_code_depnum_ccdc_archive 'CCDC 2280003'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_vrf_SHFSU01_mf-28-1_sqd         
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
 Absolute value of the parameter shift to su ratio given 0.637
 Additional refinement cycles may be required.

RESPONSE:
Some atoms are solved as isotropic state. The parameter
was not converged due to heavy disordering of phenyl rings.
;

_vrf_PLAT080_mf-28-1_sqd         
;
PROBLEM: Maximum Shift/Error ......................
...... 0.68 Why ? 

RESPONSE:
Some atoms are solved as isotropic state. The parameter
was not converged due to heavy disordering of phenyl rings.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N3 Pd S, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H32 Cl4 F6 N3 P Pd S'
_chemical_formula_weight         1051.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 0.0022 '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 0.0065 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.8978 1.2764 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1393 0.1608 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1151 0.1231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0192 0.0137 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.7700(11)
_cell_length_b                   16.0819(18)
_cell_length_c                   19.035(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.479(6)
_cell_angle_gamma                90
_cell_volume                     4215.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    43483
_cell_measurement_theta_min      2.218
_cell_measurement_theta_max      29.196

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.098
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.80977
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            43483
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         29.196
_diffrn_reflns_theta_full        29.069
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7692
_reflns_number_gt                7079
_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.
;

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 0.500 405 171 ' '
2 0.000 0.500 0.000 405 171 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 CH2Cl2 molecules which have been treated
 as a diffuse contribution to the overall scattering without specific atom
 positions by SQUEEZE/PLATON.
;

_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+20.8973P] 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         7692
_refine_ls_number_parameters     571
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.678
_refine_ls_shift/su_mean         0.007

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
N1 N 0.4300(8) 0.6203(7) 0.4069(6) 0.034(3) Uani 0.434(3) 1 d . . P A 1
S1 S 0.44395(13) 0.57186(18) 0.40991(10) 0.0216(5) Uani 0.566(3) 1 d . . P A 2
N2 N 0.3432(3) 0.6239(4) 0.6113(3) 0.0223(11) Uani 0.734(3) 1 d . . P A 3
S2 S 0.3360(3) 0.5683(3) 0.6077(2) 0.0237(11) Uani 0.266(3) 1 d . . P A 4
N3 N 0.5290(3) 0.6152(3) 0.5431(2) 0.0199(9) Uani 0.832(3) 1 d . . P A 5
S3 S 0.5267(4) 0.6740(5) 0.5453(4) 0.0232(17) Uani 0.168(3) 1 d . . P A 6
N4 N 0.2499(3) 0.6059(2) 0.4747(2) 0.0255(8) Uani 1 1 d . . . . .
C33 C 0.5602(3) 0.6097(4) 0.6133(3) 0.0370(13) Uani 1 1 d . . . . .
C34 C 0.5026(3) 0.6174(3) 0.6733(3) 0.0312(11) Uani 1 1 d . . . . .
C35 C 0.5503(3) 0.6152(3) 0.7436(2) 0.0265(10) Uani 1 1 d . . . . .
C36 C 0.6277(3) 0.6673(3) 0.7573(3) 0.0334(11) Uani 1 1 d . . . . .
H36 H 0.6496 0.7051 0.7225 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6732(4) 0.6638(4) 0.8221(3) 0.0467(15) Uani 1 1 d . . . . .
H37 H 0.7269 0.6991 0.8322 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6396(5) 0.6077(4) 0.8734(3) 0.0520(17) Uani 1 1 d . . . . .
H38 H 0.6706 0.6057 0.9182 0.062 Uiso 1 1 calc R U . . .
C39 C 0.5638(4) 0.5569(4) 0.8596(3) 0.0399(13) Uani 1 1 d . . . . .
H39 H 0.5416 0.5193 0.8945 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5183(3) 0.5596(3) 0.7943(2) 0.0305(10) Uani 1 1 d . . . . .
H40 H 0.4653 0.5236 0.7843 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4017(3) 0.6264(3) 0.6718(3) 0.0326(11) Uani 1 1 d . . . . .
C42 C 0.3408(3) 0.6490(3) 0.7284(3) 0.0307(11) Uani 1 1 d . . . . .
H42 H 0.3617 0.6606 0.7751 0.037 Uiso 1 1 calc R U . . .
C43 C 0.2473(3) 0.6515(3) 0.7046(3) 0.0324(11) Uani 1 1 d . . . . .
H43 H 0.1925 0.6659 0.7321 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2444(4) 0.6294(3) 0.6324(3) 0.0384(12) Uani 1 1 d . . . . .
Pd1 Pd 0.38878(2) 0.61069(2) 0.51036(2) 0.02231(13) Uani 1 1 d . . . . .
P1 P 0.67798(16) 0.61052(10) 0.10659(9) 0.0557(5) Uani 1 1 d . . . . .
F1 F 0.5749(3) 0.6220(3) 0.1446(2) 0.0743(12) Uani 1 1 d . . . . .
F2 F 0.7225(3) 0.6712(3) 0.1633(2) 0.0749(12) Uani 1 1 d . . . . .
F3 F 0.6977(4) 0.5332(3) 0.1552(3) 0.0884(15) Uani 1 1 d . . . . .
F4 F 0.7774(5) 0.6012(4) 0.0690(4) 0.138(3) Uani 1 1 d . . . . .
F5 F 0.6242(5) 0.5541(3) 0.0513(3) 0.112(2) Uani 1 1 d . . . . .
F6 F 0.6546(4) 0.6889(3) 0.0590(2) 0.0874(15) Uani 1 1 d . . . . .
C1 C 0.0635(6) 0.6405(5) 0.6121(4) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
C2 C 0.0287(5) 0.5997(5) 0.6712(3) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H2 H 0.0676 0.5571 0.6915 0.037 Uiso 0.664(11) 1 calc R U P B 9
C3 C -0.0614(6) 0.6180(5) 0.7025(4) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H3 H -0.0841 0.5901 0.7432 0.037 Uiso 0.664(11) 1 calc R U P B 9
C4 C -0.1153(6) 0.6818(5) 0.6680(5) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H4 H -0.1762 0.6974 0.6871 0.037 Uiso 0.664(11) 1 calc R U P B 9
C5 C -0.0831(5) 0.7235(5) 0.6067(4) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H5 H -0.1218 0.7649 0.5845 0.037 Uiso 0.664(11) 1 calc R U P B 9
C6 C 0.0055(6) 0.7020(5) 0.5809(4) 0.0308(12) Uiso 0.664(11) 1 d G . P B 9
H6 H 0.0286 0.7297 0.5402 0.037 Uiso 0.664(11) 1 calc R U P B 9
C53 C 0.0673(12) 0.6207(10) 0.6321(8) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
C54 C 0.0537(13) 0.5722(11) 0.6917(9) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H76 H 0.1038 0.5360 0.7075 0.041 Uiso 0.336(11) 1 calc R U P B 10
C55 C -0.0320(11) 0.5765(10) 0.7276(8) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H77 H -0.0485 0.5442 0.7675 0.041 Uiso 0.336(11) 1 calc R U P B 10
C56 C -0.0990(13) 0.6445(12) 0.6914(9) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H78 H -0.1570 0.6549 0.7166 0.041 Uiso 0.336(11) 1 calc R U P B 10
C57 C -0.0919(12) 0.6888(11) 0.6353(10) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H79 H -0.1394 0.7259 0.6170 0.041 Uiso 0.336(11) 1 calc R U P B 10
C58 C 0.0006(12) 0.6715(11) 0.6060(9) 0.034(2) Uiso 0.336(11) 1 d G . P B 10
H80 H 0.0160 0.6992 0.5634 0.041 Uiso 0.336(11) 1 calc R U P B 10
C7 C 0.1634(4) 0.6205(3) 0.5881(3) 0.0363(12) Uani 1 1 d . . . . .
C8 C 0.1677(3) 0.6024(3) 0.5156(3) 0.0265(10) Uani 1 1 d . . . . .
C9 C 0.0859(3) 0.5825(3) 0.4730(3) 0.0317(11) Uani 1 1 d . . . . .
H70 H 0.0211 0.5757 0.4887 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1166(3) 0.5751(3) 0.4068(3) 0.0270(10) Uani 1 1 d . . . . .
H45 H 0.0778 0.5606 0.3671 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2188(3) 0.5931(3) 0.4067(3) 0.0253(10) Uani 1 1 d . . . . .
C12 C 0.2741(3) 0.6024(3) 0.3448(3) 0.0266(10) Uani 1 1 d . . . . .
C13 C 0.2188(3) 0.6052(3) 0.2771(3) 0.0269(10) Uani 1 1 d . . . . .
C14 C 0.1451(3) 0.6631(3) 0.2679(3) 0.0380(12) Uani 1 1 d . . . . .
H46 H 0.1330 0.7028 0.3038 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0891(4) 0.6641(4) 0.2078(3) 0.0455(15) Uani 1 1 d . . . . .
H47 H 0.0380 0.7033 0.2024 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1084(4) 0.6072(4) 0.1554(3) 0.0485(16) Uani 1 1 d . . . . .
H48 H 0.0705 0.6078 0.1134 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1829(4) 0.5490(4) 0.1631(3) 0.0457(14) Uani 1 1 d . . . . .
H49 H 0.1950 0.5095 0.1272 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2388(3) 0.5496(3) 0.2239(3) 0.0325(11) Uani 1 1 d . . . . .
H50 H 0.2912 0.5115 0.2290 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3741(3) 0.6124(3) 0.3432(3) 0.0330(11) Uani 1 1 d . . . . .
C20 C 0.4360(3) 0.6372(3) 0.2894(2) 0.0255(9) Uani 1 1 d . . . . .
H51 H 0.4152 0.6474 0.2425 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5302(3) 0.6452(3) 0.3119(2) 0.0237(9) Uani 1 1 d . . . . .
H52 H 0.5825 0.6617 0.2828 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5397(4) 0.6256(3) 0.3845(2) 0.0327(11) Uani 1 1 d . . . . .
C23 C 0.6200(3) 0.6263(3) 0.4287(2) 0.0242(9) Uani 1 1 d . . . . .
C24 C 0.7207(11) 0.6472(8) 0.4018(8) 0.033(3) Uani 0.725(15) 1 d . . P C 7
C25 C 0.7561(6) 0.6146(6) 0.3405(4) 0.038(2) Uani 0.725(15) 1 d . . P C 7
H53 H 0.7195 0.5735 0.3161 0.045 Uiso 0.725(15) 1 calc R U P C 7
C26 C 0.8441(7) 0.6403(8) 0.3136(5) 0.049(3) Uani 0.725(15) 1 d . . P C 7
H54 H 0.8667 0.6188 0.2702 0.059 Uiso 0.725(15) 1 calc R U P C 7
C27 C 0.8998(5) 0.6989(7) 0.3514(4) 0.050(3) Uani 0.725(15) 1 d . . P C 7
H55 H 0.9611 0.7158 0.3340 0.060 Uiso 0.725(15) 1 calc R U P C 7
C28 C 0.8663(5) 0.7318(6) 0.4128(4) 0.037(2) Uani 0.725(15) 1 d . . P C 7
H56 H 0.9042 0.7713 0.4381 0.044 Uiso 0.725(15) 1 calc R U P C 7
C29 C 0.7758(6) 0.7067(5) 0.4383(4) 0.0281(18) Uani 0.725(15) 1 d . . P C 7
H57 H 0.7516 0.7302 0.4804 0.034 Uiso 0.725(15) 1 calc R U P C 7
C47 C 0.710(4) 0.629(4) 0.394(3) 0.052(5) Uani 0.275(15) 1 d . . P C 8
C48 C 0.7226(17) 0.576(2) 0.3325(14) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H71 H 0.6723 0.5393 0.3170 0.062 Uiso 0.275(15) 1 calc R U P C 8
C49 C 0.8091(15) 0.580(2) 0.2983(14) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H72 H 0.8195 0.5472 0.2575 0.062 Uiso 0.275(15) 1 calc R U P C 8
C50 C 0.883(2) 0.632(2) 0.3234(17) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H73 H 0.9412 0.6368 0.2977 0.062 Uiso 0.275(15) 1 calc R U P C 8
C51 C 0.8727(17) 0.679(2) 0.3845(16) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H74 H 0.9242 0.7102 0.4045 0.062 Uiso 0.275(15) 1 calc R U P C 8
C52 C 0.784(2) 0.674(2) 0.4129(17) 0.052(5) Uani 0.275(15) 1 d . . P C 8
H75 H 0.7739 0.7097 0.4522 0.062 Uiso 0.275(15) 1 calc R U P C 8
C30 C 0.6137(3) 0.6144(3) 0.5021(2) 0.0279(10) Uani 1 1 d . . . . .
C31 C 0.6943(3) 0.5976(3) 0.5481(2) 0.0222(9) Uani 1 1 d . . . . .
H63 H 0.7596 0.5896 0.5338 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6630(3) 0.5950(3) 0.6140(2) 0.0264(10) Uani 1 1 d . . . . .
H64 H 0.7020 0.5851 0.6546 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C19 1.435(12) . ?
N1 C22 1.576(12) . ?
N1 Pd1 2.060(11) . ?
S1 C22 1.653(5) . ?
S1 C19 1.715(5) . ?
S1 Pd1 2.156(2) . ?
N2 C41 1.399(7) . ?
N2 C44 1.425(7) . ?
N2 Pd1 2.038(5) . ?
S2 C44 1.670(6) . ?
S2 C41 1.778(7) . ?
S2 Pd1 2.109(4) . ?
N3 C33 1.403(6) . ?
N3 C30 1.408(6) . ?
N3 Pd1 2.025(4) . ?
S3 C33 1.716(8) . ?
S3 C30 1.745(8) . ?
S3 Pd1 2.250(7) . ?
N4 C11 1.376(6) . ?
N4 C8 1.380(6) . ?
N4 Pd1 2.025(4) . ?
C33 C34 1.401(7) . ?
C33 C32 1.436(6) . ?
C34 C41 1.397(6) . ?
C34 C35 1.487(7) . ?
C35 C36 1.379(7) . ?
C35 C40 1.390(7) . ?
C36 C37 1.381(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.349(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.419(7) . ?
C42 C43 1.361(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.421(7) . ?
C43 H43 0.9500 . ?
C44 C7 1.400(8) . ?
P1 F4 1.558(5) . ?
P1 F5 1.571(5) . ?
P1 F3 1.572(4) . ?
P1 F2 1.576(4) . ?
P1 F6 1.583(4) . ?
P1 F1 1.610(5) . ?
C1 C2 1.3900 . ?
C1 C6 1.401(11) . ?
C1 C7 1.489(9) . ?
C2 C3 1.411(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C53 C54 1.3900 . ?
C53 C58 1.32(2) . ?
C53 C7 1.572(16) . ?
C54 C55 1.37(2) . ?
C54 H76 0.9500 . ?
C55 C56 1.58(2) . ?
C55 H77 0.9500 . ?
C56 C57 1.29(3) . ?
C56 H78 0.9500 . ?
C57 C58 1.42(2) . ?
C57 H79 0.9500 . ?
C58 H80 0.9500 . ?
C7 C8 1.411(7) . ?
C8 C9 1.419(6) . ?
C9 C10 1.337(7) . ?
C9 H70 0.9500 . ?
C10 C11 1.437(6) . ?
C10 H45 0.9500 . ?
C11 C12 1.416(7) . ?
C12 C19 1.388(6) . ?
C12 C13 1.492(6) . ?
C13 C18 1.382(7) . ?
C13 C14 1.388(7) . ?
C14 C15 1.375(8) . ?
C14 H46 0.9500 . ?
C15 C16 1.381(9) . ?
C15 H47 0.9500 . ?
C16 C17 1.396(8) . ?
C16 H48 0.9500 . ?
C17 C18 1.383(7) . ?
C17 H49 0.9500 . ?
C18 H50 0.9500 . ?
C19 C20 1.397(7) . ?
C20 C21 1.369(6) . ?
C20 H51 0.9500 . ?
C21 C22 1.422(6) . ?
C21 H52 0.9500 . ?
C22 C23 1.383(7) . ?
C23 C47 1.41(6) . ?
C23 C30 1.413(6) . ?
C23 C24 1.520(15) . ?
C24 C25 1.374(16) . ?
C24 C29 1.401(14) . ?
C25 C26 1.383(12) . ?
C25 H53 0.9500 . ?
C26 C27 1.408(16) . ?
C26 H54 0.9500 . ?
C27 C28 1.367(13) . ?
C27 H55 0.9500 . ?
C28 C29 1.400(10) . ?
C28 H56 0.9500 . ?
C29 H57 0.9500 . ?
C47 C52 1.30(6) . ?
C47 C48 1.47(6) . ?
C48 C49 1.36(3) . ?
C48 H71 0.9500 . ?
C49 C50 1.40(4) . ?
C49 H72 0.9500 . ?
C50 C51 1.39(5) . ?
C50 H73 0.9500 . ?
C51 C52 1.34(4) . ?
C51 H74 0.9500 . ?
C52 H75 0.9500 . ?
C30 C31 1.434(6) . ?
C31 C32 1.331(6) . ?
C31 H63 0.9500 . ?
C32 H64 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 N1 C22 106.6(7) . . ?
C19 N1 Pd1 130.6(7) . . ?
C22 N1 Pd1 122.3(7) . . ?
C22 S1 C19 91.6(3) . . ?
C22 S1 Pd1 113.3(2) . . ?
C19 S1 Pd1 110.3(2) . . ?
C41 N2 C44 108.2(5) . . ?
C41 N2 Pd1 126.8(3) . . ?
C44 N2 Pd1 125.0(4) . . ?
C44 S2 C41 83.1(3) . . ?
C44 S2 Pd1 108.9(3) . . ?
C41 S2 Pd1 104.8(3) . . ?
C33 N3 C30 106.2(4) . . ?
C33 N3 Pd1 125.0(3) . . ?
C30 N3 Pd1 128.4(3) . . ?
C33 S3 C30 81.0(4) . . ?
C33 S3 Pd1 99.8(4) . . ?
C30 S3 Pd1 101.1(4) . . ?
C11 N4 C8 105.9(4) . . ?
C11 N4 Pd1 127.4(3) . . ?
C8 N4 Pd1 126.1(3) . . ?
C34 C33 N3 126.9(4) . . ?
C34 C33 C32 124.8(5) . . ?
N3 C33 C32 108.3(4) . . ?
C34 C33 S3 114.2(4) . . ?
C32 C33 S3 111.4(4) . . ?
C41 C34 C33 124.2(5) . . ?
C41 C34 C35 116.9(4) . . ?
C33 C34 C35 118.9(4) . . ?
C36 C35 C40 120.6(5) . . ?
C36 C35 C34 119.4(4) . . ?
C40 C35 C34 120.0(4) . . ?
C35 C36 C37 119.2(5) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 119.7(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.9(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 119.9(5) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C34 C41 N2 125.4(5) . . ?
C34 C41 C42 127.3(5) . . ?
N2 C41 C42 107.0(4) . . ?
C34 C41 S2 117.4(4) . . ?
C42 C41 S2 110.8(4) . . ?
C43 C42 C41 108.6(4) . . ?
C43 C42 H42 125.7 . . ?
C41 C42 H42 125.7 . . ?
C42 C43 C44 109.5(4) . . ?
C42 C43 H43 125.3 . . ?
C44 C43 H43 125.3 . . ?
C7 C44 C43 128.7(5) . . ?
C7 C44 N2 125.6(5) . . ?
C43 C44 N2 105.6(5) . . ?
C7 C44 S2 111.7(4) . . ?
C43 C44 S2 113.9(4) . . ?
N4 Pd1 N3 178.32(16) . . ?
N4 Pd1 N2 91.30(18) . . ?
N4 Pd1 N1 87.1(3) . . ?
N4 Pd1 S2 87.17(16) . . ?
N4 Pd1 S1 91.75(12) . . ?
N4 Pd1 S3 155.3(2) . . ?
F4 P1 F5 92.7(4) . . ?
F4 P1 F3 92.6(3) . . ?
F5 P1 F3 90.9(3) . . ?
F4 P1 F2 92.1(4) . . ?
F5 P1 F2 174.7(3) . . ?
F3 P1 F2 91.3(3) . . ?
F4 P1 F6 89.4(3) . . ?
F5 P1 F6 89.1(3) . . ?
F3 P1 F6 178.0(3) . . ?
F2 P1 F6 88.6(2) . . ?
F4 P1 F1 178.8(3) . . ?
F5 P1 F1 87.4(3) . . ?
F3 P1 F1 88.5(3) . . ?
F2 P1 F1 87.7(2) . . ?
F6 P1 F1 89.4(3) . . ?
C2 C1 C6 118.5(7) . . ?
C2 C1 C7 118.2(6) . . ?
C6 C1 C7 123.2(6) . . ?
C3 C2 C1 123.6(8) . . ?
C3 C2 H2 118.0 . . ?
C1 C2 H2 118.2 . . ?
C2 C3 C4 114.3(7) . . ?
C2 C3 H3 122.8 . . ?
C4 C3 H3 122.8 . . ?
C5 C4 C3 123.6(8) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C6 C5 C4 117.6(8) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C1 122.3(8) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
C54 C53 C58 123.7(16) . . ?
C54 C53 C7 123.6(13) . . ?
C58 C53 C7 112.7(11) . . ?
C55 C54 C53 120.1(16) . . ?
C55 C54 H76 119.6 . . ?
C53 C54 H76 120.0 . . ?
C54 C55 C56 108.6(14) . . ?
C54 C55 H77 125.7 . . ?
C56 C55 H77 125.7 . . ?
C55 C56 C57 134.0(17) . . ?
C55 C56 H78 113.0 . . ?
C57 C56 H78 113.0 . . ?
C58 C57 C56 107.0(16) . . ?
C58 C57 H79 126.5 . . ?
C56 C57 H79 126.5 . . ?
C57 C58 C53 126.4(17) . . ?
C57 C58 H80 116.8 . . ?
C53 C58 H80 116.8 . . ?
C44 C7 C8 124.7(5) . . ?
C44 C7 C1 121.7(5) . . ?
C8 C7 C1 113.1(5) . . ?
C44 C7 C53 110.3(7) . . ?
C8 C7 C53 124.4(7) . . ?
N4 C8 C7 125.8(4) . . ?
N4 C8 C9 109.7(4) . . ?
C7 C8 C9 124.4(4) . . ?
C10 C9 C8 107.7(4) . . ?
C10 C9 H70 126.2 . . ?
C8 C9 H70 126.2 . . ?
C9 C10 C11 107.4(4) . . ?
C9 C10 H45 126.3 . . ?
C11 C10 H45 126.3 . . ?
N4 C11 C12 127.0(4) . . ?
N4 C11 C10 109.1(4) . . ?
C12 C11 C10 123.8(4) . . ?
C19 C12 C11 124.8(4) . . ?
C19 C12 C13 118.5(4) . . ?
C11 C12 C13 116.6(4) . . ?
C18 C13 C14 119.4(5) . . ?
C18 C13 C12 120.7(4) . . ?
C14 C13 C12 119.8(5) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H46 119.4 . . ?
C13 C14 H46 119.4 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H47 120.5 . . ?
C16 C15 H47 120.5 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H48 119.6 . . ?
C17 C16 H48 119.6 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H49 120.4 . . ?
C16 C17 H49 120.4 . . ?
C13 C18 C17 120.3(5) . . ?
C13 C18 H50 119.8 . . ?
C17 C18 H50 119.8 . . ?
C12 C19 C20 131.4(4) . . ?
C12 C19 N1 121.1(6) . . ?
C20 C19 N1 105.6(6) . . ?
C12 C19 S1 119.3(4) . . ?
C20 C19 S1 108.0(3) . . ?
C21 C20 C19 112.3(4) . . ?
C21 C20 H51 123.9 . . ?
C19 C20 H51 123.9 . . ?
C20 C21 C22 111.3(4) . . ?
C20 C21 H52 124.3 . . ?
C22 C21 H52 124.3 . . ?
C23 C22 C21 131.0(5) . . ?
C23 C22 N1 126.8(6) . . ?
C21 C22 N1 101.2(6) . . ?
C23 C22 S1 117.5(4) . . ?
C21 C22 S1 109.4(4) . . ?
C22 C23 C47 115(2) . . ?
C22 C23 C30 123.0(4) . . ?
C47 C23 C30 122(2) . . ?
C22 C23 C24 121.5(7) . . ?
C30 C23 C24 115.3(7) . . ?
C25 C24 C29 119.1(12) . . ?
C25 C24 C23 122.2(10) . . ?
C29 C24 C23 118.5(10) . . ?
C24 C25 C26 121.3(10) . . ?
C24 C25 H53 119.4 . . ?
C26 C25 H53 119.4 . . ?
C25 C26 C27 119.0(8) . . ?
C25 C26 H54 120.5 . . ?
C27 C26 H54 120.5 . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 H55 119.7 . . ?
C26 C27 H55 119.7 . . ?
C27 C28 C29 119.5(8) . . ?
C27 C28 H56 120.3 . . ?
C29 C28 H56 120.3 . . ?
C28 C29 C24 120.4(9) . . ?
C28 C29 H57 119.8 . . ?
C24 C29 H57 119.8 . . ?
C52 C47 C23 126(5) . . ?
C52 C47 C48 117(5) . . ?
C23 C47 C48 117(4) . . ?
C49 C48 C47 117(3) . . ?
C49 C48 H71 121.4 . . ?
C47 C48 H71 121.4 . . ?
C48 C49 C50 120(3) . . ?
C48 C49 H72 120.0 . . ?
C50 C49 H72 120.0 . . ?
C51 C50 C49 122(3) . . ?
C51 C50 H73 118.9 . . ?
C49 C50 H73 118.9 . . ?
C52 C51 C50 114(3) . . ?
C52 C51 H74 123.0 . . ?
C50 C51 H74 123.0 . . ?
C47 C52 C51 129(4) . . ?
C47 C52 H75 115.4 . . ?
C51 C52 H75 115.4 . . ?
N3 C30 C23 127.2(4) . . ?
N3 C30 C31 107.8(4) . . ?
C23 C30 C31 125.1(4) . . ?
C23 C30 S3 116.1(4) . . ?
C31 C30 S3 110.3(4) . . ?
C32 C31 C30 109.0(4) . . ?
C32 C31 H63 125.5 . . ?
C30 C31 H63 125.5 . . ?
C31 C32 C33 108.2(4) . . ?
C31 C32 H64 125.9 . . ?
C33 C32 H64 125.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 N3 C33 C34 172.5(6) . . . . ?
Pd1 N3 C33 C34 -14.2(9) . . . . ?
C30 N3 C33 C32 -7.1(6) . . . . ?
Pd1 N3 C33 C32 166.1(4) . . . . ?
C30 S3 C33 C34 -172.3(5) . . . . ?
Pd1 S3 C33 C34 -72.5(5) . . . . ?
C30 S3 C33 C32 39.5(5) . . . . ?
Pd1 S3 C33 C32 139.4(4) . . . . ?
N3 C33 C34 C41 4.7(9) . . . . ?
C32 C33 C34 C41 -175.7(5) . . . . ?
S3 C33 C34 C41 41.0(8) . . . . ?
N3 C33 C34 C35 -176.0(5) . . . . ?
C32 C33 C34 C35 3.6(8) . . . . ?
S3 C33 C34 C35 -139.7(5) . . . . ?
C41 C34 C35 C36 -128.8(5) . . . . ?
C33 C34 C35 C36 51.9(7) . . . . ?
C41 C34 C35 C40 52.7(7) . . . . ?
C33 C34 C35 C40 -126.6(5) . . . . ?
C40 C35 C36 C37 -0.1(7) . . . . ?
C34 C35 C36 C37 -178.6(5) . . . . ?
C35 C36 C37 C38 -0.4(8) . . . . ?
C36 C37 C38 C39 0.4(8) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
C38 C39 C40 C35 -0.6(8) . . . . ?
C36 C35 C40 C39 0.6(7) . . . . ?
C34 C35 C40 C39 179.1(4) . . . . ?
C33 C34 C41 N2 4.1(9) . . . . ?
C35 C34 C41 N2 -175.2(5) . . . . ?
C33 C34 C41 C42 -167.9(5) . . . . ?
C35 C34 C41 C42 12.8(8) . . . . ?
C33 C34 C41 S2 38.3(7) . . . . ?
C35 C34 C41 S2 -141.0(4) . . . . ?
C44 N2 C41 C34 175.9(5) . . . . ?
Pd1 N2 C41 C34 -2.2(9) . . . . ?
C44 N2 C41 C42 -10.8(6) . . . . ?
Pd1 N2 C41 C42 171.2(4) . . . . ?
C44 S2 C41 C34 -168.7(5) . . . . ?
Pd1 S2 C41 C34 -61.0(5) . . . . ?
C44 S2 C41 C42 33.4(4) . . . . ?
Pd1 S2 C41 C42 141.1(4) . . . . ?
C34 C41 C42 C43 179.4(5) . . . . ?
N2 C41 C42 C43 6.2(6) . . . . ?
S2 C41 C42 C43 -25.4(6) . . . . ?
C41 C42 C43 C44 0.9(6) . . . . ?
C42 C43 C44 C7 177.0(6) . . . . ?
C42 C43 C44 N2 -7.4(6) . . . . ?
C42 C43 C44 S2 26.3(6) . . . . ?
C41 N2 C44 C7 -173.0(5) . . . . ?
Pd1 N2 C44 C7 5.1(9) . . . . ?
C41 N2 C44 C43 11.2(6) . . . . ?
Pd1 N2 C44 C43 -170.7(4) . . . . ?
C41 S2 C44 C7 170.8(5) . . . . ?
Pd1 S2 C44 C7 67.5(5) . . . . ?
C41 S2 C44 C43 -33.5(5) . . . . ?
Pd1 S2 C44 C43 -136.8(4) . . . . ?
C6 C1 C2 C3 -1.5(12) . . . . ?
C7 C1 C2 C3 174.7(7) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C3 C4 C5 C6 -1.5(11) . . . . ?
C4 C5 C6 C1 0.8(11) . . . . ?
C2 C1 C6 C5 0.6(12) . . . . ?
C7 C1 C6 C5 -175.3(7) . . . . ?
C58 C53 C54 C55 -1(3) . . . . ?
C7 C53 C54 C55 179.4(15) . . . . ?
C53 C54 C55 C56 -3(2) . . . . ?
C54 C55 C56 C57 6(3) . . . . ?
C55 C56 C57 C58 -4(2) . . . . ?
C56 C57 C58 C53 -1(2) . . . . ?
C54 C53 C58 C57 4(3) . . . . ?
C7 C53 C58 C57 -176.8(14) . . . . ?
C43 C44 C7 C8 176.5(5) . . . . ?
N2 C44 C7 C8 1.7(9) . . . . ?
S2 C44 C7 C8 -32.3(7) . . . . ?
C43 C44 C7 C1 4.8(9) . . . . ?
C43 C44 C7 C53 -11.5(10) . . . . ?
C2 C1 C7 C44 -57.0(9) . . . . ?
C6 C1 C7 C44 118.9(8) . . . . ?
C2 C1 C7 C8 130.3(7) . . . . ?
C6 C1 C7 C8 -53.7(9) . . . . ?
C54 C53 C7 C44 -48.9(19) . . . . ?
C58 C53 C7 C44 131.7(12) . . . . ?
C54 C53 C7 C8 123.1(16) . . . . ?
C58 C53 C7 C8 -56.3(16) . . . . ?
C11 N4 C8 C7 -173.2(4) . . . . ?
Pd1 N4 C8 C7 15.6(6) . . . . ?
C11 N4 C8 C9 3.3(5) . . . . ?
Pd1 N4 C8 C9 -168.0(3) . . . . ?
C44 C7 C8 N4 -12.8(8) . . . . ?
C1 C7 C8 N4 159.5(5) . . . . ?
C53 C7 C8 N4 176.3(8) . . . . ?
C44 C7 C8 C9 171.2(5) . . . . ?
C1 C7 C8 C9 -16.4(7) . . . . ?
C53 C7 C8 C9 0.4(10) . . . . ?
N4 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C9 C10 175.6(5) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C8 N4 C11 C12 170.6(4) . . . . ?
Pd1 N4 C11 C12 -18.2(7) . . . . ?
C8 N4 C11 C10 -4.4(5) . . . . ?
Pd1 N4 C11 C10 166.7(3) . . . . ?
C9 C10 C11 N4 4.0(5) . . . . ?
C9 C10 C11 C12 -171.3(4) . . . . ?
N4 C11 C12 C19 11.6(8) . . . . ?
C10 C11 C12 C19 -174.0(5) . . . . ?
N4 C11 C12 C13 -165.5(4) . . . . ?
C10 C11 C12 C13 8.9(7) . . . . ?
C19 C12 C13 C18 59.1(6) . . . . ?
C11 C12 C13 C18 -123.6(5) . . . . ?
C19 C12 C13 C14 -122.3(5) . . . . ?
C11 C12 C13 C14 55.0(6) . . . . ?
C18 C13 C14 C15 2.5(7) . . . . ?
C12 C13 C14 C15 -176.2(4) . . . . ?
C13 C14 C15 C16 -1.2(8) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -1.1(9) . . . . ?
C14 C13 C18 C17 -3.0(7) . . . . ?
C12 C13 C18 C17 175.6(5) . . . . ?
C16 C17 C18 C13 2.3(8) . . . . ?
C11 C12 C19 C20 -166.5(5) . . . . ?
C13 C12 C19 C20 10.6(9) . . . . ?
C11 C12 C19 N1 -4.6(9) . . . . ?
C13 C12 C19 N1 172.5(7) . . . . ?
C11 C12 C19 S1 27.6(7) . . . . ?
C13 C12 C19 S1 -155.3(4) . . . . ?
C22 N1 C19 C12 177.0(5) . . . . ?
Pd1 N1 C19 C12 5.2(13) . . . . ?
C22 N1 C19 C20 -17.0(9) . . . . ?
Pd1 N1 C19 C20 171.2(8) . . . . ?
C22 S1 C19 C12 -166.8(5) . . . . ?
Pd1 S1 C19 C12 -51.2(5) . . . . ?
C22 S1 C19 C20 24.3(4) . . . . ?
Pd1 S1 C19 C20 139.9(3) . . . . ?
C12 C19 C20 C21 175.2(5) . . . . ?
N1 C19 C20 C21 11.2(7) . . . . ?
S1 C19 C20 C21 -17.7(5) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 -179.0(5) . . . . ?
C20 C21 C22 N1 -10.3(7) . . . . ?
C20 C21 C22 S1 18.2(5) . . . . ?
C19 N1 C22 C23 -173.9(6) . . . . ?
Pd1 N1 C22 C23 -1.3(11) . . . . ?
C19 N1 C22 C21 16.8(8) . . . . ?
Pd1 N1 C22 C21 -170.7(6) . . . . ?
C19 S1 C22 C23 170.3(4) . . . . ?
Pd1 S1 C22 C23 57.4(5) . . . . ?
C19 S1 C22 C21 -24.3(4) . . . . ?
Pd1 S1 C22 C21 -137.2(3) . . . . ?
C21 C22 C23 C47 -16(3) . . . . ?
C21 C22 C23 C30 172.1(5) . . . . ?
N1 C22 C23 C30 6.0(9) . . . . ?
S1 C22 C23 C30 -26.2(7) . . . . ?
C21 C22 C23 C24 -2.7(10) . . . . ?
C22 C23 C24 C25 -44.8(15) . . . . ?
C30 C23 C24 C25 140.0(11) . . . . ?
C22 C23 C24 C29 130.2(10) . . . . ?
C30 C23 C24 C29 -45.0(13) . . . . ?
C29 C24 C25 C26 -1.1(17) . . . . ?
C23 C24 C25 C26 173.9(10) . . . . ?
C24 C25 C26 C27 2.4(14) . . . . ?
C25 C26 C27 C28 -1.8(13) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 C24 1.3(13) . . . . ?
C25 C24 C29 C28 -0.7(17) . . . . ?
C23 C24 C29 C28 -175.9(9) . . . . ?
C22 C23 C47 C52 138(4) . . . . ?
C30 C23 C47 C52 -50(5) . . . . ?
C22 C23 C47 C48 -43(4) . . . . ?
C30 C23 C47 C48 129(3) . . . . ?
C52 C47 C48 C49 -2(5) . . . . ?
C23 C47 C48 C49 179(3) . . . . ?
C47 C48 C49 C50 1(4) . . . . ?
C48 C49 C50 C51 3(3) . . . . ?
C49 C50 C51 C52 -6(4) . . . . ?
C23 C47 C52 C51 178(3) . . . . ?
C48 C47 C52 C51 -2(6) . . . . ?
C50 C51 C52 C47 6(5) . . . . ?
C33 N3 C30 C23 -173.7(5) . . . . ?
Pd1 N3 C30 C23 13.3(8) . . . . ?
C33 N3 C30 C31 7.2(6) . . . . ?
Pd1 N3 C30 C31 -165.7(4) . . . . ?
C22 C23 C30 N3 -12.3(8) . . . . ?
C22 C23 C30 C31 166.5(5) . . . . ?
C47 C23 C30 C31 -5(3) . . . . ?
C24 C23 C30 C31 -18.4(8) . . . . ?
C22 C23 C30 S3 -48.8(7) . . . . ?
C33 S3 C30 C23 171.4(4) . . . . ?
Pd1 S3 C30 C23 73.0(5) . . . . ?
C33 S3 C30 C31 -38.9(5) . . . . ?
Pd1 S3 C30 C31 -137.3(4) . . . . ?
N3 C30 C31 C32 -4.8(6) . . . . ?
C23 C30 C31 C32 176.2(5) . . . . ?
S3 C30 C31 C32 29.9(6) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C34 C33 C32 C31 -175.3(5) . . . . ?
N3 C33 C32 C31 4.3(6) . . . . ?
S3 C33 C32 C31 -31.1(6) . . . . ?

_refine_diff_density_max         0.954
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_mf-37-1_a
_database_code_depnum_ccdc_archive 'CCDC 2280005'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H18 F10 N3 Pd S, 0.5(C6 H5 Cl), F6 P'
_chemical_formula_sum            'C47 H20.50 Cl0.50 F16 N3 P Pd S'
_chemical_formula_weight         1118.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.5322 2.5766 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0445 0.0409 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0349 0.0310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0555 0.0531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   28.140(11)
_cell_length_b                   14.513(9)
_cell_length_c                   20.554(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8394(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    240860
_cell_measurement_theta_min      0.842
_cell_measurement_theta_max      15.579

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             4424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.659
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.41360
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            240860
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.842
_diffrn_reflns_theta_max         15.579
_diffrn_reflns_theta_full        14.369
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19243
_reflns_number_gt                18113
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+8.3185P] 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_abs_structure_details 
;
 Flack x determined using 8068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.413(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19243
_refine_ls_number_parameters     1252
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.32973(13) 0.8989(3) 0.25493(17) 0.0413(8) Uani 1 1 d . . . . .
F2 F 0.25055(16) 0.8071(4) 0.2237(3) 0.0716(14) Uani 1 1 d . . . . .
F3 F 0.22277(15) 0.6583(4) 0.2935(3) 0.0732(15) Uani 1 1 d . . . . .
F4 F 0.27707(17) 0.5990(3) 0.3955(2) 0.0632(13) Uani 1 1 d . . . . .
F5 F 0.35731(14) 0.6879(2) 0.42615(17) 0.0414(8) Uani 1 1 d . . . . .
F6 F 0.56298(13) 0.6152(2) 0.42474(17) 0.0401(8) Uani 1 1 d . . . . .
F7 F 0.60810(15) 0.4636(2) 0.3792(3) 0.0526(10) Uani 1 1 d . . . . .
F8 F 0.65881(15) 0.4726(3) 0.2665(2) 0.0582(12) Uani 1 1 d . . . . .
F9 F 0.66177(13) 0.6326(3) 0.19766(19) 0.0496(10) Uani 1 1 d . . . . .
F10 F 0.61885(12) 0.7851(2) 0.24439(16) 0.0355(7) Uani 1 1 d . . . . .
F11 F 0.60646(12) 0.2337(2) 0.69443(15) 0.0307(7) Uani 1 1 d . . . . .
F12 F 0.64522(12) 0.3969(2) 0.72625(15) 0.0324(7) Uani 1 1 d . . . . .
F13 F 0.63567(12) 0.5444(2) 0.64446(17) 0.0347(7) Uani 1 1 d . . . . .
F14 F 0.58607(13) 0.5258(2) 0.53214(17) 0.0363(8) Uani 1 1 d . . . . .
F15 F 0.54700(13) 0.3620(2) 0.49955(15) 0.0339(7) Uani 1 1 d . . . . .
F16 F 0.35325(12) 0.2226(2) 0.50328(16) 0.0340(7) Uani 1 1 d . . . . .
F17 F 0.26376(14) 0.2841(3) 0.5227(2) 0.0531(10) Uani 1 1 d . . . . .
F18 F 0.20715(14) 0.2007(3) 0.6127(3) 0.0637(13) Uani 1 1 d . . . . .
F19 F 0.24043(13) 0.0561(3) 0.6835(2) 0.0499(10) Uani 1 1 d . . . . .
F20 F 0.33024(12) -0.0018(2) 0.66821(17) 0.0356(7) Uani 1 1 d . . . . .
P1 P 0.71827(6) 0.54803(14) 0.47411(10) 0.0457(4) Uani 1 1 d . . . . .
P2 P 0.49409(5) 0.52592(10) 0.72390(7) 0.0279(3) Uani 1 1 d . . . . .
F21 F 0.71802(16) 0.5320(3) 0.3971(2) 0.0594(12) Uani 1 1 d . . . . .
F22 F 0.67638(15) 0.6221(4) 0.4670(3) 0.0751(16) Uani 1 1 d . . . . .
F23 F 0.68008(16) 0.4666(4) 0.4834(3) 0.0768(17) Uani 1 1 d . . . . .
F24 F 0.75742(13) 0.6290(3) 0.46489(19) 0.0440(9) Uani 1 1 d . . . . .
F25 F 0.76042(13) 0.4742(3) 0.4803(2) 0.0438(9) Uani 1 1 d . . . . .
F26 F 0.71947(16) 0.5647(3) 0.5505(2) 0.0620(12) Uani 1 1 d . . . . .
F27 F 0.50024(14) 0.5207(3) 0.64630(18) 0.0400(9) Uani 1 1 d . . . . .
F28 F 0.54034(14) 0.4629(3) 0.73293(19) 0.0431(9) Uani 1 1 d . . . . .
F29 F 0.46173(13) 0.4350(2) 0.72154(17) 0.0366(8) Uani 1 1 d . . . . .
F30 F 0.52679(15) 0.6163(3) 0.72596(18) 0.0439(9) Uani 1 1 d . . . . .
F31 F 0.44791(14) 0.5890(3) 0.7163(2) 0.0453(9) Uani 1 1 d . . . . .
F32 F 0.48781(13) 0.5289(2) 0.80190(17) 0.0352(8) Uani 1 1 d . . . . .
C1 C 0.55961(19) 1.1637(3) 0.3859(3) 0.0261(10) Uani 1 1 d . . . . .
C2 C 0.5486(2) 1.2522(4) 0.3617(3) 0.0291(11) Uani 1 1 d . . . . .
H1 H 0.5723 1.2950 0.3484 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5002(2) 1.2714(4) 0.3588(3) 0.0307(11) Uani 1 1 d . . . . .
H2 H 0.4879 1.3283 0.3433 0.037 Uiso 1 1 calc R U . . .
C4 C 0.47085(19) 1.1988(3) 0.3811(3) 0.0259(9) Uani 1 1 d . . . . .
C5 C 0.42265(19) 1.1822(3) 0.3741(3) 0.0268(10) Uani 1 1 d . . . . .
C6 C 0.39225(19) 1.2595(4) 0.3497(3) 0.0280(11) Uani 1 1 d . . . . .
C7 C 0.3904(2) 1.3427(4) 0.3829(4) 0.0377(12) Uani 1 1 d . . . . .
H3 H 0.4071 1.3498 0.4227 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3638(2) 1.4162(4) 0.3579(4) 0.0469(16) Uani 1 1 d . . . . .
H4 H 0.3624 1.4730 0.3808 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3398(2) 1.4058(4) 0.2999(4) 0.0462(16) Uani 1 1 d . . . . .
H5 H 0.3219 1.4558 0.2829 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3414(2) 1.3223(4) 0.2658(3) 0.0391(13) Uani 1 1 d . . . . .
H6 H 0.3247 1.3156 0.2259 0.047 Uiso 1 1 calc R U . . .
C11 C 0.36764(19) 1.2493(4) 0.2911(3) 0.0328(12) Uani 1 1 d . . . . .
H7 H 0.3688 1.1923 0.2684 0.039 Uiso 1 1 calc R U . . .
C12 C 0.40080(18) 1.0944(3) 0.3814(3) 0.0245(9) Uani 1 1 d . . . . .
C13 C 0.34980(18) 1.0825(4) 0.3839(3) 0.0274(10) Uani 1 1 d . . . . .
H8 H 0.3269 1.1303 0.3868 0.033 Uiso 1 1 calc R U . . .
C14 C 0.34068(19) 0.9920(3) 0.3814(3) 0.0273(10) Uani 1 1 d . . . . .
H9 H 0.3102 0.9639 0.3833 0.033 Uiso 1 1 calc R U . . .
C15 C 0.38594(18) 0.9447(3) 0.3751(2) 0.0243(10) Uani 1 1 d . . . . .
C16 C 0.39073(19) 0.8513(4) 0.3594(2) 0.0258(10) Uani 1 1 d . . . . .
C17 C 0.34647(19) 0.7996(4) 0.3433(3) 0.0283(11) Uani 1 1 d . . . . .
C18 C 0.3178(2) 0.8259(4) 0.2916(3) 0.0349(12) Uani 1 1 d . . . . .
C19 C 0.2765(2) 0.7791(5) 0.2752(4) 0.0472(17) Uani 1 1 d . . . . .
C20 C 0.2628(2) 0.7035(5) 0.3102(4) 0.0508(18) Uani 1 1 d . . . . .
C21 C 0.2900(2) 0.6735(5) 0.3610(3) 0.0441(15) Uani 1 1 d . . . . .
C22 C 0.3315(2) 0.7203(4) 0.3769(3) 0.0346(12) Uani 1 1 d . . . . .
C23 C 0.43409(19) 0.8051(4) 0.3517(2) 0.0243(10) Uani 1 1 d . . . . .
C24 C 0.4402(2) 0.7112(4) 0.3301(3) 0.0291(11) Uani 1 1 d . . . . .
H10 H 0.4155 0.6693 0.3192 0.035 Uiso 1 1 calc R U . . .
C25 C 0.48718(19) 0.6936(4) 0.3282(3) 0.0285(11) Uani 1 1 d . . . . .
H11 H 0.5018 0.6376 0.3149 0.034 Uiso 1 1 calc R U . . .
C26 C 0.51122(19) 0.7758(4) 0.3501(3) 0.0252(10) Uani 1 1 d . . . . .
C27 C 0.56076(18) 0.7857(4) 0.3564(2) 0.0246(10) Uani 1 1 d . . . . .
C28 C 0.59005(19) 0.7042(4) 0.3369(3) 0.0270(10) Uani 1 1 d . . . . .
C29 C 0.5887(2) 0.6213(4) 0.3696(3) 0.0312(11) Uani 1 1 d . . . . .
C30 C 0.6117(2) 0.5427(4) 0.3473(4) 0.0402(14) Uani 1 1 d . . . . .
C31 C 0.6370(2) 0.5474(4) 0.2898(4) 0.0413(15) Uani 1 1 d . . . . .
C32 C 0.6397(2) 0.6299(5) 0.2558(3) 0.0370(13) Uani 1 1 d . . . . .
C33 C 0.61690(19) 0.7068(4) 0.2794(3) 0.0299(11) Uani 1 1 d . . . . .
C34 C 0.58433(18) 0.8670(4) 0.3753(2) 0.0251(10) Uani 1 1 d . . . . .
C35 C 0.63498(18) 0.8716(4) 0.3875(3) 0.0282(10) Uani 1 1 d . . . . .
H12 H 0.6564 0.8211 0.3889 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6459(2) 0.9619(4) 0.3965(3) 0.0305(11) Uani 1 1 d . . . . .
H13 H 0.6765 0.9863 0.4057 0.037 Uiso 1 1 calc R U . . .
C37 C 0.60214(19) 1.0142(4) 0.3896(3) 0.0263(11) Uani 1 1 d . . . . .
C38 C 0.60133(18) 1.1118(3) 0.3848(3) 0.0265(10) Uani 1 1 d . . . . .
C39 C 0.64654(19) 1.1610(4) 0.3685(3) 0.0291(11) Uani 1 1 d . . . . .
C40 C 0.6759(2) 1.1278(4) 0.3183(3) 0.0344(12) Uani 1 1 d . . . . .
H14 H 0.6677 1.0726 0.2962 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7169(2) 1.1759(5) 0.3009(3) 0.0423(14) Uani 1 1 d . . . . .
H15 H 0.7365 1.1538 0.2666 0.051 Uiso 1 1 calc R U . . .
C42 C 0.7292(2) 1.2564(5) 0.3339(4) 0.0455(15) Uani 1 1 d . . . . .
H16 H 0.7573 1.2887 0.3224 0.055 Uiso 1 1 calc R U . . .
C43 C 0.7003(2) 1.2897(4) 0.3836(4) 0.0412(13) Uani 1 1 d . . . . .
H17 H 0.7089 1.3444 0.4060 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6590(2) 1.2431(4) 0.4005(3) 0.0331(12) Uani 1 1 d . . . . .
H18 H 0.6391 1.2669 0.4338 0.040 Uiso 1 1 calc R U . . .
C45 C 0.50753(18) -0.2362(3) 0.5505(3) 0.0242(9) Uani 1 1 d . . . . .
C46 C 0.53954(19) -0.2978(3) 0.5789(3) 0.0275(10) Uani 1 1 d . . . . .
H19 H 0.5310 -0.3589 0.5909 0.033 Uiso 1 1 calc R U . . .
C47 C 0.5853(2) -0.2620(4) 0.5881(3) 0.0275(10) Uani 1 1 d . . . . .
H20 H 0.6105 -0.2965 0.6068 0.033 Uiso 1 1 calc R U . . .
C48 C 0.59055(19) -0.1702(3) 0.5670(2) 0.0248(10) Uani 1 1 d . . . . .
C49 C 0.62616(19) -0.1049(4) 0.5747(2) 0.0250(10) Uani 1 1 d . . . . .
C50 C 0.67351(19) -0.1341(4) 0.6008(3) 0.0287(11) Uani 1 1 d . . . . .
C51 C 0.6986(2) -0.2079(4) 0.5734(3) 0.0369(13) Uani 1 1 d . . . . .
H21 H 0.6856 -0.2411 0.5378 0.044 Uiso 1 1 calc R U . . .
C52 C 0.7426(2) -0.2323(5) 0.5986(4) 0.0466(16) Uani 1 1 d . . . . .
H22 H 0.7596 -0.2822 0.5798 0.056 Uiso 1 1 calc R U . . .
C53 C 0.7620(2) -0.1852(5) 0.6506(4) 0.0442(15) Uani 1 1 d . . . . .
H23 H 0.7924 -0.2022 0.6669 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7374(2) -0.1133(5) 0.6791(3) 0.0426(14) Uani 1 1 d . . . . .
H24 H 0.7504 -0.0817 0.7155 0.051 Uiso 1 1 calc R U . . .
C55 C 0.6931(2) -0.0874(4) 0.6538(3) 0.0342(12) Uani 1 1 d . . . . .
H25 H 0.6763 -0.0375 0.6729 0.041 Uiso 1 1 calc R U . . .
C56 C 0.61850(18) -0.0094(3) 0.5640(3) 0.0250(10) Uani 1 1 d . . . . .
C57 C 0.65662(18) 0.0572(3) 0.5600(3) 0.0278(10) Uani 1 1 d . . . . .
H26 H 0.6896 0.0437 0.5576 0.033 Uiso 1 1 calc R U . . .
C58 C 0.63684(18) 0.1417(3) 0.5603(3) 0.0265(9) Uani 1 1 d . . . . .
H27 H 0.6533 0.1987 0.5571 0.032 Uiso 1 1 calc R U . . .
C59 C 0.58621(18) 0.1299(3) 0.5663(2) 0.0230(9) Uani 1 1 d . . . . .
C60 C 0.55418(19) 0.2012(3) 0.5809(2) 0.0227(9) Uani 1 1 d . . . . .
C61 C 0.57577(18) 0.2929(3) 0.5959(2) 0.0234(10) Uani 1 1 d . . . . .
C62 C 0.60147(18) 0.3053(3) 0.6531(2) 0.0250(10) Uani 1 1 d . . . . .
C63 C 0.62167(19) 0.3884(4) 0.6694(2) 0.0258(10) Uani 1 1 d . . . . .
C64 C 0.61695(19) 0.4626(4) 0.6283(3) 0.0276(10) Uani 1 1 d . . . . .
C65 C 0.5918(2) 0.4534(4) 0.5712(3) 0.0285(11) Uani 1 1 d . . . . .
C66 C 0.57159(17) 0.3693(3) 0.5558(3) 0.0261(9) Uani 1 1 d . . . . .
C67 C 0.50506(18) 0.1930(4) 0.5883(2) 0.0228(10) Uani 1 1 d . . . . .
C68 C 0.47280(19) 0.2654(4) 0.6084(3) 0.0266(10) Uani 1 1 d . . . . .
H28 H 0.4813 0.3266 0.6200 0.032 Uiso 1 1 calc R U . . .
C69 C 0.42832(19) 0.2297(4) 0.6077(2) 0.0266(10) Uani 1 1 d . . . . .
H29 H 0.3999 0.2609 0.6192 0.032 Uiso 1 1 calc R U . . .
C70 C 0.43228(17) 0.1345(3) 0.5860(2) 0.0221(9) Uani 1 1 d . . . . .
C71 C 0.39472(18) 0.0736(4) 0.5745(2) 0.0229(10) Uani 1 1 d . . . . .
C72 C 0.34523(19) 0.1079(4) 0.5849(3) 0.0267(10) Uani 1 1 d . . . . .
C73 C 0.32652(19) 0.1811(4) 0.5488(3) 0.0300(11) Uani 1 1 d . . . . .
C74 C 0.2808(2) 0.2132(4) 0.5583(3) 0.0384(12) Uani 1 1 d . . . . .
C75 C 0.2517(2) 0.1707(5) 0.6035(4) 0.0426(15) Uani 1 1 d . . . . .
C76 C 0.2687(2) 0.0977(5) 0.6398(3) 0.0386(13) Uani 1 1 d . . . . .
C77 C 0.3149(2) 0.0682(4) 0.6303(3) 0.0305(11) Uani 1 1 d . . . . .
C78 C 0.39975(18) -0.0196(3) 0.5559(3) 0.0222(9) Uani 1 1 d . . . . .
C79 C 0.35974(19) -0.0790(4) 0.5406(2) 0.0266(10) Uani 1 1 d . . . . .
H30 H 0.3274 -0.0611 0.5374 0.032 Uiso 1 1 calc R U . . .
C80 C 0.37737(18) -0.1644(4) 0.5316(3) 0.0270(10) Uani 1 1 d . . . . .
H31 H 0.3595 -0.2178 0.5209 0.032 Uiso 1 1 calc R U . . .
C81 C 0.42863(18) -0.1603(3) 0.5412(2) 0.0227(9) Uani 1 1 d . . . . .
C82 C 0.45741(18) -0.2403(3) 0.5441(2) 0.0246(10) Uani 1 1 d . . . . .
C83 C 0.43581(19) -0.3337(3) 0.5452(3) 0.0279(10) Uani 1 1 d . . . . .
C84 C 0.3984(2) -0.3565(4) 0.5872(3) 0.0332(12) Uani 1 1 d . . . . .
H32 H 0.3856 -0.3114 0.6157 0.040 Uiso 1 1 calc R U . . .
C85 C 0.3801(3) -0.4455(5) 0.5868(4) 0.0451(16) Uani 1 1 d . . . . .
H33 H 0.3546 -0.4609 0.6149 0.054 Uiso 1 1 calc R U . . .
C86 C 0.3989(3) -0.5123(4) 0.5454(4) 0.0493(19) Uani 1 1 d . . . . .
H34 H 0.3861 -0.5728 0.5452 0.059 Uiso 1 1 calc R U . . .
C87 C 0.4364(3) -0.4903(4) 0.5048(4) 0.0461(16) Uani 1 1 d . . . . .
H35 H 0.4494 -0.5358 0.4768 0.055 Uiso 1 1 calc R U . . .
C88 C 0.4550(2) -0.4016(4) 0.5047(3) 0.0355(13) Uani 1 1 d . . . . .
H36 H 0.4809 -0.3871 0.4770 0.043 Uiso 1 1 calc R U . . .
C89 C 0.4790(2) 1.0434(5) 0.2191(3) 0.0387(14) Uani 1 1 d . . . . .
C90 C 0.4865(2) 1.1371(5) 0.2121(3) 0.0350(13) Uani 1 1 d . . . . .
H37 H 0.4603 1.1781 0.2090 0.042 Uiso 1 1 calc R U . . .
C91 C 0.5326(3) 1.1704(5) 0.2095(3) 0.0423(15) Uani 1 1 d . . . . .
H38 H 0.5373 1.2349 0.2046 0.051 Uiso 1 1 calc R U . . .
C92 C 0.5716(2) 1.1144(6) 0.2136(3) 0.0452(17) Uani 1 1 d . . . . .
H39 H 0.6030 1.1382 0.2110 0.054 Uiso 1 1 calc R U . . .
C93 C 0.5626(2) 1.0173(5) 0.2221(3) 0.0367(14) Uani 1 1 d . . . . .
H40 H 0.5888 0.9766 0.2260 0.044 Uiso 1 1 calc R U . . .
C94 C 0.5175(3) 0.9815(5) 0.2248(3) 0.0422(17) Uani 1 1 d . . . . .
H41 H 0.5124 0.9172 0.2302 0.051 Uiso 1 1 calc R U . . .
N1 N 0.42227(16) 1.0085(3) 0.3798(2) 0.0234(9) Uani 1 1 d . . . . .
N2 N 0.47815(15) 0.8424(3) 0.3641(2) 0.0232(8) Uani 1 1 d . . . . .
N3 N 0.56472(15) 0.9529(3) 0.3804(2) 0.0234(8) Uani 1 1 d . . . . .
N4 N 0.57507(15) 0.0373(3) 0.5643(2) 0.0216(8) Uani 1 1 d . . . . .
N5 N 0.47919(15) 0.1142(3) 0.5760(2) 0.0224(8) Uani 1 1 d . . . . .
N6 N 0.44129(14) -0.0689(3) 0.5540(2) 0.0212(8) Uani 1 1 d . . . . .
Pd1 Pd 0.49278(2) 0.97580(3) 0.38204(2) 0.02084(9) Uani 1 1 d . . . . .
Pd2 Pd 0.50718(2) -0.01083(2) 0.55815(2) 0.01888(8) Uani 1 1 d . . . . .
S1 S 0.50753(5) 1.11661(9) 0.41805(6) 0.0236(2) Uani 1 1 d . . . . .
S2 S 0.53885(4) -0.14112(8) 0.52367(6) 0.0219(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42168(6) 0.99895(18) 0.22230(10) 0.0516(4) 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
F1 C18 1.343(7) . ?
F2 C19 1.349(8) . ?
F3 C20 1.348(7) . ?
F4 C21 1.344(8) . ?
F5 C22 1.331(7) . ?
F6 C29 1.347(7) . ?
F7 C30 1.325(8) . ?
F8 C31 1.337(7) . ?
F9 C32 1.347(7) . ?
F10 C33 1.347(7) . ?
F11 C62 1.350(6) . ?
F12 C63 1.349(6) . ?
F13 C64 1.341(6) . ?
F14 C65 1.332(6) . ?
F15 C66 1.352(6) . ?
F16 C73 1.343(6) . ?
F17 C74 1.350(6) . ?
F18 C75 1.341(7) . ?
F19 C76 1.342(7) . ?
F20 C77 1.351(6) . ?
P1 F26 1.589(5) . ?
P1 F21 1.599(5) . ?
P1 F22 1.602(5) . ?
P1 F25 1.604(4) . ?
P1 F23 1.609(5) . ?
P1 F24 1.622(4) . ?
P2 F31 1.597(4) . ?
P2 F28 1.602(4) . ?
P2 F30 1.603(4) . ?
P2 F29 1.604(4) . ?
P2 F27 1.606(4) . ?
P2 F32 1.613(4) . ?
C1 C38 1.395(7) . ?
C1 C2 1.411(7) . ?
C1 S1 1.747(5) . ?
C2 C3 1.393(8) . ?
C3 C4 1.416(8) . ?
C4 C5 1.385(8) . ?
C4 S1 1.750(5) . ?
C5 C12 1.423(7) . ?
C5 C6 1.497(7) . ?
C6 C7 1.388(8) . ?
C6 C11 1.397(8) . ?
C7 C8 1.399(9) . ?
C8 C9 1.379(11) . ?
C9 C10 1.400(10) . ?
C10 C11 1.392(8) . ?
C12 N1 1.385(6) . ?
C12 C13 1.446(7) . ?
C13 C14 1.338(7) . ?
C14 C15 1.452(7) . ?
C15 N1 1.383(7) . ?
C15 C16 1.401(7) . ?
C16 C23 1.401(7) . ?
C16 C17 1.491(7) . ?
C17 C18 1.386(8) . ?
C17 C22 1.406(8) . ?
C18 C19 1.387(9) . ?
C19 C20 1.367(11) . ?
C20 C21 1.366(11) . ?
C21 C22 1.390(8) . ?
C23 N2 1.377(7) . ?
C23 C24 1.443(7) . ?
C24 C25 1.348(8) . ?
C25 C26 1.444(7) . ?
C26 N2 1.372(7) . ?
C26 C27 1.407(7) . ?
C27 C34 1.409(7) . ?
C27 C28 1.495(7) . ?
C28 C29 1.379(8) . ?
C28 C33 1.405(8) . ?
C29 C30 1.388(8) . ?
C30 C31 1.383(10) . ?
C31 C32 1.388(10) . ?
C32 C33 1.375(8) . ?
C34 N3 1.368(6) . ?
C34 C35 1.448(7) . ?
C35 C36 1.359(8) . ?
C36 C37 1.454(8) . ?
C37 N3 1.391(7) . ?
C37 C38 1.420(7) . ?
C38 C39 1.497(7) . ?
C39 C40 1.405(8) . ?
C39 C44 1.406(8) . ?
C40 C41 1.397(9) . ?
C41 C42 1.394(9) . ?
C42 C43 1.391(10) . ?
C43 C44 1.390(8) . ?
C45 C46 1.396(7) . ?
C45 C82 1.418(7) . ?
C45 S2 1.728(5) . ?
C46 C47 1.401(8) . ?
C47 C48 1.408(7) . ?
C48 C49 1.388(7) . ?
C48 S2 1.757(5) . ?
C49 C56 1.420(7) . ?
C49 C50 1.497(7) . ?
C50 C55 1.397(8) . ?
C50 C51 1.401(7) . ?
C51 C52 1.389(8) . ?
C52 C53 1.381(10) . ?
C53 C54 1.382(10) . ?
C54 C55 1.401(8) . ?
C56 N4 1.398(6) . ?
C56 C57 1.446(7) . ?
C57 C58 1.347(7) . ?
C58 C59 1.440(7) . ?
C59 N4 1.381(6) . ?
C59 C60 1.405(7) . ?
C60 C67 1.396(7) . ?
C60 C61 1.495(7) . ?
C61 C66 1.387(7) . ?
C61 C62 1.391(7) . ?
C62 C63 1.375(7) . ?
C63 C64 1.376(7) . ?
C64 C65 1.377(8) . ?
C65 C66 1.383(7) . ?
C67 N5 1.379(7) . ?
C67 C68 1.448(7) . ?
C68 C69 1.355(8) . ?
C69 C70 1.457(7) . ?
C70 N5 1.368(6) . ?
C70 C71 1.397(7) . ?
C71 C78 1.413(7) . ?
C71 C72 1.494(7) . ?
C72 C77 1.390(8) . ?
C72 C73 1.399(7) . ?
C73 C74 1.383(8) . ?
C74 C75 1.382(9) . ?
C75 C76 1.382(9) . ?
C76 C77 1.383(8) . ?
C78 N6 1.370(6) . ?
C78 C79 1.453(7) . ?
C79 C80 1.347(8) . ?
C80 C81 1.457(7) . ?
C81 N6 1.400(6) . ?
C81 C82 1.417(7) . ?
C82 C83 1.485(7) . ?
C83 C88 1.398(8) . ?
C83 C84 1.401(8) . ?
C84 C85 1.390(8) . ?
C85 C86 1.393(11) . ?
C86 C87 1.382(11) . ?
C87 C88 1.389(8) . ?
C89 C90 1.383(10) . ?
C89 C94 1.413(10) . ?
C89 Cl1 1.738(7) . ?
C90 C91 1.386(10) . ?
C91 C92 1.370(9) . ?
C92 C93 1.443(10) . ?
C93 C94 1.372(10) . ?
N1 Pd1 2.041(5) . ?
N2 Pd1 2.013(4) . ?
N3 Pd1 2.052(4) . ?
N4 Pd2 2.038(4) . ?
N5 Pd2 2.012(4) . ?
N6 Pd2 2.038(4) . ?
Pd1 S1 2.2128(17) . ?
Pd2 S2 2.2073(15) . ?

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
F26 P1 F21 179.0(3) . . ?
F26 P1 F22 90.2(3) . . ?
F21 P1 F22 90.2(3) . . ?
F26 P1 F25 90.4(3) . . ?
F21 P1 F25 89.1(2) . . ?
F22 P1 F25 179.3(3) . . ?
F26 P1 F23 90.5(3) . . ?
F21 P1 F23 90.4(3) . . ?
F22 P1 F23 90.7(3) . . ?
F25 P1 F23 89.6(3) . . ?
F26 P1 F24 89.5(2) . . ?
F21 P1 F24 89.6(3) . . ?
F22 P1 F24 90.1(3) . . ?
F25 P1 F24 89.5(2) . . ?
F23 P1 F24 179.1(3) . . ?
F31 P2 F28 179.0(2) . . ?
F31 P2 F30 90.0(2) . . ?
F28 P2 F30 89.9(2) . . ?
F31 P2 F29 90.4(2) . . ?
F28 P2 F29 89.7(2) . . ?
F30 P2 F29 179.5(2) . . ?
F31 P2 F27 91.0(2) . . ?
F28 P2 F27 90.0(2) . . ?
F30 P2 F27 90.2(2) . . ?
F29 P2 F27 89.54(19) . . ?
F31 P2 F32 89.6(2) . . ?
F28 P2 F32 89.4(2) . . ?
F30 P2 F32 90.84(19) . . ?
F29 P2 F32 89.43(19) . . ?
F27 P2 F32 178.8(2) . . ?
C38 C1 C2 132.1(5) . . ?
C38 C1 S1 120.0(4) . . ?
C2 C1 S1 107.8(4) . . ?
C3 C2 C1 114.3(5) . . ?
C2 C3 C4 114.1(5) . . ?
C5 C4 C3 131.8(5) . . ?
C5 C4 S1 120.3(4) . . ?
C3 C4 S1 107.7(4) . . ?
C4 C5 C12 124.6(5) . . ?
C4 C5 C6 117.7(5) . . ?
C12 C5 C6 117.3(5) . . ?
C7 C6 C11 119.8(5) . . ?
C7 C6 C5 120.6(5) . . ?
C11 C6 C5 119.6(5) . . ?
C6 C7 C8 120.2(6) . . ?
C9 C8 C7 119.7(6) . . ?
C8 C9 C10 120.7(6) . . ?
C11 C10 C9 119.3(6) . . ?
C10 C11 C6 120.3(6) . . ?
N1 C12 C5 127.9(5) . . ?
N1 C12 C13 109.0(4) . . ?
C5 C12 C13 122.7(5) . . ?
C14 C13 C12 107.9(4) . . ?
C13 C14 C15 107.4(5) . . ?
N1 C15 C16 126.4(5) . . ?
N1 C15 C14 109.0(4) . . ?
C16 C15 C14 124.2(5) . . ?
C23 C16 C15 125.0(5) . . ?
C23 C16 C17 117.5(5) . . ?
C15 C16 C17 117.3(5) . . ?
C18 C17 C22 115.4(5) . . ?
C18 C17 C16 121.1(5) . . ?
C22 C17 C16 123.5(5) . . ?
F1 C18 C17 120.2(5) . . ?
F1 C18 C19 117.3(6) . . ?
C17 C18 C19 122.6(6) . . ?
F2 C19 C20 120.0(6) . . ?
F2 C19 C18 119.8(7) . . ?
C20 C19 C18 120.1(6) . . ?
F3 C20 C21 120.5(7) . . ?
F3 C20 C19 119.6(7) . . ?
C21 C20 C19 119.9(6) . . ?
F4 C21 C20 120.5(6) . . ?
F4 C21 C22 119.8(7) . . ?
C20 C21 C22 119.7(6) . . ?
F5 C22 C21 117.7(5) . . ?
F5 C22 C17 120.0(5) . . ?
C21 C22 C17 122.3(6) . . ?
N2 C23 C16 125.1(5) . . ?
N2 C23 C24 108.8(5) . . ?
C16 C23 C24 126.1(5) . . ?
C25 C24 C23 107.7(5) . . ?
C24 C25 C26 107.1(5) . . ?
N2 C26 C27 125.5(5) . . ?
N2 C26 C25 109.3(5) . . ?
C27 C26 C25 125.2(5) . . ?
C26 C27 C34 125.2(5) . . ?
C26 C27 C28 116.2(5) . . ?
C34 C27 C28 118.5(5) . . ?
C29 C28 C33 116.6(5) . . ?
C29 C28 C27 123.0(5) . . ?
C33 C28 C27 120.0(5) . . ?
F6 C29 C28 118.7(5) . . ?
F6 C29 C30 118.3(5) . . ?
C28 C29 C30 122.9(6) . . ?
F7 C30 C31 120.3(6) . . ?
F7 C30 C29 120.9(6) . . ?
C31 C30 C29 118.8(6) . . ?
F8 C31 C30 120.2(7) . . ?
F8 C31 C32 119.7(6) . . ?
C30 C31 C32 120.1(5) . . ?
F9 C32 C33 120.3(6) . . ?
F9 C32 C31 119.8(5) . . ?
C33 C32 C31 119.8(6) . . ?
F10 C33 C32 118.6(5) . . ?
F10 C33 C28 119.6(5) . . ?
C32 C33 C28 121.8(6) . . ?
N3 C34 C27 126.5(5) . . ?
N3 C34 C35 110.0(4) . . ?
C27 C34 C35 123.3(5) . . ?
C36 C35 C34 106.9(5) . . ?
C35 C36 C37 107.3(5) . . ?
N3 C37 C38 128.0(5) . . ?
N3 C37 C36 108.8(4) . . ?
C38 C37 C36 122.7(5) . . ?
C1 C38 C37 123.5(5) . . ?
C1 C38 C39 117.5(5) . . ?
C37 C38 C39 118.5(5) . . ?
C40 C39 C44 119.1(5) . . ?
C40 C39 C38 120.0(5) . . ?
C44 C39 C38 120.7(5) . . ?
C41 C40 C39 120.2(6) . . ?
C42 C41 C40 119.8(6) . . ?
C43 C42 C41 120.3(6) . . ?
C44 C43 C42 120.2(6) . . ?
C43 C44 C39 120.2(5) . . ?
C46 C45 C82 130.8(5) . . ?
C46 C45 S2 108.4(4) . . ?
C82 C45 S2 120.7(4) . . ?
C45 C46 C47 114.3(5) . . ?
C46 C47 C48 114.0(5) . . ?
C49 C48 C47 133.4(5) . . ?
C49 C48 S2 119.4(4) . . ?
C47 C48 S2 107.2(4) . . ?
C48 C49 C56 122.6(5) . . ?
C48 C49 C50 119.3(4) . . ?
C56 C49 C50 117.8(5) . . ?
C55 C50 C51 119.0(5) . . ?
C55 C50 C49 119.6(5) . . ?
C51 C50 C49 121.4(5) . . ?
C52 C51 C50 119.7(6) . . ?
C53 C52 C51 121.0(6) . . ?
C52 C53 C54 120.2(6) . . ?
C53 C54 C55 119.4(6) . . ?
C50 C55 C54 120.7(6) . . ?
N4 C56 C49 127.3(5) . . ?
N4 C56 C57 108.9(4) . . ?
C49 C56 C57 123.3(5) . . ?
C58 C57 C56 107.6(4) . . ?
C57 C58 C59 107.5(4) . . ?
N4 C59 C60 125.3(5) . . ?
N4 C59 C58 109.7(4) . . ?
C60 C59 C58 124.5(5) . . ?
C67 C60 C59 126.6(5) . . ?
C67 C60 C61 117.1(5) . . ?
C59 C60 C61 116.0(4) . . ?
C66 C61 C62 116.3(5) . . ?
C66 C61 C60 123.7(4) . . ?
C62 C61 C60 120.1(4) . . ?
F11 C62 C63 118.6(5) . . ?
F11 C62 C61 119.1(4) . . ?
C63 C62 C61 122.3(5) . . ?
F12 C63 C62 119.7(5) . . ?
F12 C63 C64 120.6(5) . . ?
C62 C63 C64 119.8(5) . . ?
F13 C64 C63 120.2(5) . . ?
F13 C64 C65 120.0(5) . . ?
C63 C64 C65 119.8(5) . . ?
F14 C65 C64 119.9(5) . . ?
F14 C65 C66 120.6(5) . . ?
C64 C65 C66 119.5(5) . . ?
F15 C66 C65 118.4(5) . . ?
F15 C66 C61 119.3(4) . . ?
C65 C66 C61 122.3(5) . . ?
N5 C67 C60 125.0(5) . . ?
N5 C67 C68 108.8(4) . . ?
C60 C67 C68 126.1(5) . . ?
C69 C68 C67 107.4(5) . . ?
C68 C69 C70 107.2(4) . . ?
N5 C70 C71 124.7(5) . . ?
N5 C70 C69 108.9(4) . . ?
C71 C70 C69 126.4(5) . . ?
C70 C71 C78 125.1(4) . . ?
C70 C71 C72 118.1(4) . . ?
C78 C71 C72 116.8(4) . . ?
C77 C72 C73 116.1(5) . . ?
C77 C72 C71 122.1(5) . . ?
C73 C72 C71 121.8(5) . . ?
F16 C73 C74 117.9(5) . . ?
F16 C73 C72 120.0(5) . . ?
C74 C73 C72 122.1(5) . . ?
F17 C74 C75 119.6(5) . . ?
F17 C74 C73 120.7(5) . . ?
C75 C74 C73 119.7(5) . . ?
F18 C75 C76 119.7(6) . . ?
F18 C75 C74 120.2(6) . . ?
C76 C75 C74 120.0(5) . . ?
F19 C76 C75 120.1(5) . . ?
F19 C76 C77 120.8(5) . . ?
C75 C76 C77 119.1(6) . . ?
F20 C77 C76 116.9(5) . . ?
F20 C77 C72 120.1(5) . . ?
C76 C77 C72 122.9(5) . . ?
N6 C78 C71 126.3(4) . . ?
N6 C78 C79 110.2(4) . . ?
C71 C78 C79 123.3(5) . . ?
C80 C79 C78 106.8(5) . . ?
C79 C80 C81 108.0(5) . . ?
N6 C81 C82 128.6(5) . . ?
N6 C81 C80 108.4(4) . . ?
C82 C81 C80 122.6(5) . . ?
C81 C82 C45 122.6(4) . . ?
C81 C82 C83 120.9(5) . . ?
C45 C82 C83 116.4(4) . . ?
C88 C83 C84 119.3(5) . . ?
C88 C83 C82 118.5(5) . . ?
C84 C83 C82 122.2(5) . . ?
C85 C84 C83 119.6(6) . . ?
C84 C85 C86 120.6(7) . . ?
C87 C86 C85 119.8(6) . . ?
C86 C87 C88 120.1(6) . . ?
C87 C88 C83 120.5(6) . . ?
C90 C89 C94 121.1(7) . . ?
C90 C89 Cl1 120.7(5) . . ?
C94 C89 Cl1 118.2(6) . . ?
C89 C90 C91 119.3(6) . . ?
C92 C91 C90 122.8(7) . . ?
C91 C92 C93 116.4(7) . . ?
C94 C93 C92 122.6(6) . . ?
C93 C94 C89 117.7(7) . . ?
C15 N1 C12 106.4(4) . . ?
C15 N1 Pd1 124.4(3) . . ?
C12 N1 Pd1 129.3(3) . . ?
C26 N2 C23 107.1(4) . . ?
C26 N2 Pd1 125.2(4) . . ?
C23 N2 Pd1 126.6(3) . . ?
C34 N3 C37 106.7(4) . . ?
C34 N3 Pd1 123.1(3) . . ?
C37 N3 Pd1 129.9(3) . . ?
C59 N4 C56 105.9(4) . . ?
C59 N4 Pd2 123.3(3) . . ?
C56 N4 Pd2 130.7(3) . . ?
C70 N5 C67 107.7(4) . . ?
C70 N5 Pd2 126.8(3) . . ?
C67 N5 Pd2 125.1(3) . . ?
C78 N6 C81 106.4(4) . . ?
C78 N6 Pd2 124.0(3) . . ?
C81 N6 Pd2 129.2(3) . . ?
N2 Pd1 N1 91.20(17) . . ?
N2 Pd1 N3 92.48(17) . . ?
N1 Pd1 N3 175.30(17) . . ?
N2 Pd1 S1 170.98(12) . . ?
N1 Pd1 S1 88.56(12) . . ?
N3 Pd1 S1 88.27(12) . . ?
N5 Pd2 N4 92.66(17) . . ?
N5 Pd2 N6 91.38(17) . . ?
N4 Pd2 N6 175.52(16) . . ?
N5 Pd2 S2 171.58(12) . . ?
N4 Pd2 S2 86.29(12) . . ?
N6 Pd2 S2 89.99(12) . . ?
C1 S1 C4 93.7(3) . . ?
C1 S1 Pd1 113.08(18) . . ?
C4 S1 Pd1 111.92(19) . . ?
C45 S2 C48 93.9(2) . . ?
C45 S2 Pd2 112.08(17) . . ?
C48 S2 Pd2 112.16(17) . . ?

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
C38 C1 C2 C3 165.7(6) . . . . ?
S1 C1 C2 C3 -10.8(6) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 -164.6(6) . . . . ?
C2 C3 C4 S1 10.2(6) . . . . ?
C3 C4 C5 C12 159.5(6) . . . . ?
S1 C4 C5 C12 -14.8(8) . . . . ?
C3 C4 C5 C6 -13.0(9) . . . . ?
S1 C4 C5 C6 172.7(4) . . . . ?
C4 C5 C6 C7 -58.3(7) . . . . ?
C12 C5 C6 C7 128.6(6) . . . . ?
C4 C5 C6 C11 118.2(6) . . . . ?
C12 C5 C6 C11 -54.9(7) . . . . ?
C11 C6 C7 C8 0.1(9) . . . . ?
C5 C6 C7 C8 176.6(5) . . . . ?
C6 C7 C8 C9 -0.4(10) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C10 C11 C6 -0.2(9) . . . . ?
C7 C6 C11 C10 0.2(8) . . . . ?
C5 C6 C11 C10 -176.4(5) . . . . ?
C4 C5 C12 N1 -17.9(9) . . . . ?
C6 C5 C12 N1 154.6(5) . . . . ?
C4 C5 C12 C13 169.9(5) . . . . ?
C6 C5 C12 C13 -17.6(8) . . . . ?
N1 C12 C13 C14 -2.3(7) . . . . ?
C5 C12 C13 C14 171.2(5) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C14 C15 N1 5.3(6) . . . . ?
C13 C14 C15 C16 -168.0(5) . . . . ?
N1 C15 C16 C23 6.4(9) . . . . ?
C14 C15 C16 C23 178.5(5) . . . . ?
N1 C15 C16 C17 -167.3(5) . . . . ?
C14 C15 C16 C17 4.8(8) . . . . ?
C23 C16 C17 C18 -114.4(6) . . . . ?
C15 C16 C17 C18 59.8(7) . . . . ?
C23 C16 C17 C22 63.5(7) . . . . ?
C15 C16 C17 C22 -122.3(6) . . . . ?
C22 C17 C18 F1 -177.8(5) . . . . ?
C16 C17 C18 F1 0.2(8) . . . . ?
C22 C17 C18 C19 1.7(8) . . . . ?
C16 C17 C18 C19 179.8(5) . . . . ?
F1 C18 C19 F2 0.7(9) . . . . ?
C17 C18 C19 F2 -178.9(6) . . . . ?
F1 C18 C19 C20 179.2(6) . . . . ?
C17 C18 C19 C20 -0.4(10) . . . . ?
F2 C19 C20 F3 -1.2(10) . . . . ?
C18 C19 C20 F3 -179.6(6) . . . . ?
F2 C19 C20 C21 177.8(6) . . . . ?
C18 C19 C20 C21 -0.7(10) . . . . ?
F3 C20 C21 F4 -0.7(10) . . . . ?
C19 C20 C21 F4 -179.6(6) . . . . ?
F3 C20 C21 C22 179.2(6) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
F4 C21 C22 F5 0.9(8) . . . . ?
C20 C21 C22 F5 -179.1(6) . . . . ?
F4 C21 C22 C17 -178.9(5) . . . . ?
C20 C21 C22 C17 1.2(9) . . . . ?
C18 C17 C22 F5 178.1(5) . . . . ?
C16 C17 C22 F5 0.1(8) . . . . ?
C18 C17 C22 C21 -2.1(8) . . . . ?
C16 C17 C22 C21 179.9(5) . . . . ?
C15 C16 C23 N2 6.0(8) . . . . ?
C17 C16 C23 N2 179.8(5) . . . . ?
C15 C16 C23 C24 -174.3(5) . . . . ?
C17 C16 C23 C24 -0.6(8) . . . . ?
N2 C23 C24 C25 -1.4(6) . . . . ?
C16 C23 C24 C25 178.9(5) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C24 C25 C26 N2 -0.8(6) . . . . ?
C24 C25 C26 C27 178.9(5) . . . . ?
N2 C26 C27 C34 -3.0(9) . . . . ?
C25 C26 C27 C34 177.4(5) . . . . ?
N2 C26 C27 C28 -178.9(5) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C26 C27 C28 C29 -65.5(7) . . . . ?
C34 C27 C28 C29 118.3(6) . . . . ?
C26 C27 C28 C33 107.8(6) . . . . ?
C34 C27 C28 C33 -68.3(7) . . . . ?
C33 C28 C29 F6 -179.3(5) . . . . ?
C27 C28 C29 F6 -5.7(8) . . . . ?
C33 C28 C29 C30 -1.2(8) . . . . ?
C27 C28 C29 C30 172.4(5) . . . . ?
F6 C29 C30 F7 0.5(9) . . . . ?
C28 C29 C30 F7 -177.7(5) . . . . ?
F6 C29 C30 C31 178.1(5) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
F7 C30 C31 F8 -1.2(9) . . . . ?
C29 C30 C31 F8 -178.8(5) . . . . ?
F7 C30 C31 C32 178.4(6) . . . . ?
C29 C30 C31 C32 0.8(9) . . . . ?
F8 C31 C32 F9 4.0(9) . . . . ?
C30 C31 C32 F9 -175.7(5) . . . . ?
F8 C31 C32 C33 179.4(5) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
F9 C32 C33 F10 -2.6(8) . . . . ?
C31 C32 C33 F10 -178.0(5) . . . . ?
F9 C32 C33 C28 174.3(5) . . . . ?
C31 C32 C33 C28 -1.1(9) . . . . ?
C29 C28 C33 F10 178.6(5) . . . . ?
C27 C28 C33 F10 4.8(7) . . . . ?
C29 C28 C33 C32 1.7(8) . . . . ?
C27 C28 C33 C32 -172.1(5) . . . . ?
C26 C27 C34 N3 -11.5(9) . . . . ?
C28 C27 C34 N3 164.3(5) . . . . ?
C26 C27 C34 C35 173.5(5) . . . . ?
C28 C27 C34 C35 -10.7(8) . . . . ?
N3 C34 C35 C36 -3.1(6) . . . . ?
C27 C34 C35 C36 172.5(5) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C36 C37 N3 3.7(6) . . . . ?
C35 C36 C37 C38 -168.8(5) . . . . ?
C2 C1 C38 C37 -156.1(6) . . . . ?
S1 C1 C38 C37 20.0(8) . . . . ?
C2 C1 C38 C39 15.1(9) . . . . ?
S1 C1 C38 C39 -168.8(4) . . . . ?
N3 C37 C38 C1 16.9(9) . . . . ?
C36 C37 C38 C1 -172.2(5) . . . . ?
N3 C37 C38 C39 -154.2(5) . . . . ?
C36 C37 C38 C39 16.7(8) . . . . ?
C1 C38 C39 C40 -126.7(6) . . . . ?
C37 C38 C39 C40 44.9(8) . . . . ?
C1 C38 C39 C44 49.9(7) . . . . ?
C37 C38 C39 C44 -138.4(6) . . . . ?
C44 C39 C40 C41 0.3(9) . . . . ?
C38 C39 C40 C41 177.0(5) . . . . ?
C39 C40 C41 C42 0.8(10) . . . . ?
C40 C41 C42 C43 -0.8(11) . . . . ?
C41 C42 C43 C44 -0.3(11) . . . . ?
C42 C43 C44 C39 1.4(10) . . . . ?
C40 C39 C44 C43 -1.4(9) . . . . ?
C38 C39 C44 C43 -178.1(6) . . . . ?
C82 C45 C46 C47 -167.3(5) . . . . ?
S2 C45 C46 C47 10.0(6) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C46 C47 C48 C49 169.4(6) . . . . ?
C46 C47 C48 S2 -9.8(6) . . . . ?
C47 C48 C49 C56 -162.7(6) . . . . ?
S2 C48 C49 C56 16.5(7) . . . . ?
C47 C48 C49 C50 11.8(9) . . . . ?
S2 C48 C49 C50 -169.0(4) . . . . ?
C48 C49 C50 C55 -127.6(6) . . . . ?
C56 C49 C50 C55 47.1(7) . . . . ?
C48 C49 C50 C51 51.9(8) . . . . ?
C56 C49 C50 C51 -133.3(6) . . . . ?
C55 C50 C51 C52 -1.0(9) . . . . ?
C49 C50 C51 C52 179.4(6) . . . . ?
C50 C51 C52 C53 0.3(11) . . . . ?
C51 C52 C53 C54 0.9(11) . . . . ?
C52 C53 C54 C55 -1.4(11) . . . . ?
C51 C50 C55 C54 0.4(9) . . . . ?
C49 C50 C55 C54 -180.0(6) . . . . ?
C53 C54 C55 C50 0.8(10) . . . . ?
C48 C49 C56 N4 20.9(9) . . . . ?
C50 C49 C56 N4 -153.7(5) . . . . ?
C48 C49 C56 C57 -168.3(5) . . . . ?
C50 C49 C56 C57 17.1(8) . . . . ?
N4 C56 C57 C58 2.2(7) . . . . ?
C49 C56 C57 C58 -170.2(5) . . . . ?
C56 C57 C58 C59 1.6(7) . . . . ?
C57 C58 C59 N4 -4.9(6) . . . . ?
C57 C58 C59 C60 167.1(5) . . . . ?
N4 C59 C60 C67 -8.0(8) . . . . ?
C58 C59 C60 C67 -178.8(5) . . . . ?
N4 C59 C60 C61 165.9(5) . . . . ?
C58 C59 C60 C61 -4.9(7) . . . . ?
C67 C60 C61 C66 -74.1(7) . . . . ?
C59 C60 C61 C66 111.5(6) . . . . ?
C67 C60 C61 C62 105.4(6) . . . . ?
C59 C60 C61 C62 -69.1(6) . . . . ?
C66 C61 C62 F11 179.4(4) . . . . ?
C60 C61 C62 F11 -0.1(7) . . . . ?
C66 C61 C62 C63 0.1(8) . . . . ?
C60 C61 C62 C63 -179.4(5) . . . . ?
F11 C62 C63 F12 -0.9(7) . . . . ?
C61 C62 C63 F12 178.4(5) . . . . ?
F11 C62 C63 C64 -179.8(5) . . . . ?
C61 C62 C63 C64 -0.4(8) . . . . ?
F12 C63 C64 F13 -0.2(8) . . . . ?
C62 C63 C64 F13 178.6(5) . . . . ?
F12 C63 C64 C65 -178.4(5) . . . . ?
C62 C63 C64 C65 0.4(8) . . . . ?
F13 C64 C65 F14 0.0(8) . . . . ?
C63 C64 C65 F14 178.1(5) . . . . ?
F13 C64 C65 C66 -178.3(5) . . . . ?
C63 C64 C65 C66 -0.1(8) . . . . ?
F14 C65 C66 F15 1.6(7) . . . . ?
C64 C65 C66 F15 179.9(5) . . . . ?
F14 C65 C66 C61 -178.4(5) . . . . ?
C64 C65 C66 C61 -0.2(8) . . . . ?
C62 C61 C66 F15 -179.9(4) . . . . ?
C60 C61 C66 F15 -0.4(8) . . . . ?
C62 C61 C66 C65 0.2(7) . . . . ?
C60 C61 C66 C65 179.7(5) . . . . ?
C59 C60 C67 N5 -7.0(8) . . . . ?
C61 C60 C67 N5 179.2(4) . . . . ?
C59 C60 C67 C68 174.7(5) . . . . ?
C61 C60 C67 C68 0.9(8) . . . . ?
N5 C67 C68 C69 -0.2(6) . . . . ?
C60 C67 C68 C69 178.3(5) . . . . ?
C67 C68 C69 C70 -0.9(6) . . . . ?
C68 C69 C70 N5 1.8(6) . . . . ?
C68 C69 C70 C71 -176.0(5) . . . . ?
N5 C70 C71 C78 5.2(8) . . . . ?
C69 C70 C71 C78 -177.3(5) . . . . ?
N5 C70 C71 C72 -177.2(5) . . . . ?
C69 C70 C71 C72 0.3(7) . . . . ?
C70 C71 C72 C77 -119.1(6) . . . . ?
C78 C71 C72 C77 58.7(7) . . . . ?
C70 C71 C72 C73 61.8(7) . . . . ?
C78 C71 C72 C73 -120.4(6) . . . . ?
C77 C72 C73 F16 -179.1(5) . . . . ?
C71 C72 C73 F16 0.0(8) . . . . ?
C77 C72 C73 C74 1.0(8) . . . . ?
C71 C72 C73 C74 -179.8(6) . . . . ?
F16 C73 C74 F17 0.1(9) . . . . ?
C72 C73 C74 F17 179.9(6) . . . . ?
F16 C73 C74 C75 178.3(6) . . . . ?
C72 C73 C74 C75 -1.9(10) . . . . ?
F17 C74 C75 F18 -1.2(11) . . . . ?
C73 C74 C75 F18 -179.4(6) . . . . ?
F17 C74 C75 C76 179.5(6) . . . . ?
C73 C74 C75 C76 1.3(11) . . . . ?
F18 C75 C76 F19 1.0(11) . . . . ?
C74 C75 C76 F19 -179.7(6) . . . . ?
F18 C75 C76 C77 -179.2(6) . . . . ?
C74 C75 C76 C77 0.0(11) . . . . ?
F19 C76 C77 F20 -1.9(9) . . . . ?
C75 C76 C77 F20 178.3(6) . . . . ?
F19 C76 C77 C72 178.9(6) . . . . ?
C75 C76 C77 C72 -0.9(10) . . . . ?
C73 C72 C77 F20 -178.8(5) . . . . ?
C71 C72 C77 F20 2.1(8) . . . . ?
C73 C72 C77 C76 0.4(9) . . . . ?
C71 C72 C77 C76 -178.7(6) . . . . ?
C70 C71 C78 N6 8.8(9) . . . . ?
C72 C71 C78 N6 -168.8(5) . . . . ?
C70 C71 C78 C79 -176.0(5) . . . . ?
C72 C71 C78 C79 6.4(7) . . . . ?
N6 C78 C79 C80 2.0(6) . . . . ?
C71 C78 C79 C80 -173.8(5) . . . . ?
C78 C79 C80 C81 0.0(6) . . . . ?
C79 C80 C81 N6 -2.0(6) . . . . ?
C79 C80 C81 C82 171.2(5) . . . . ?
N6 C81 C82 C45 -11.2(8) . . . . ?
C80 C81 C82 C45 177.1(5) . . . . ?
N6 C81 C82 C83 164.5(5) . . . . ?
C80 C81 C82 C83 -7.2(7) . . . . ?
C46 C45 C82 C81 151.2(5) . . . . ?
S2 C45 C82 C81 -25.9(7) . . . . ?
C46 C45 C82 C83 -24.7(8) . . . . ?
S2 C45 C82 C83 158.2(4) . . . . ?
C81 C82 C83 C88 134.4(5) . . . . ?
C45 C82 C83 C88 -49.6(7) . . . . ?
C81 C82 C83 C84 -48.3(7) . . . . ?
C45 C82 C83 C84 127.7(6) . . . . ?
C88 C83 C84 C85 -1.7(9) . . . . ?
C82 C83 C84 C85 -178.9(5) . . . . ?
C83 C84 C85 C86 0.5(10) . . . . ?
C84 C85 C86 C87 0.5(11) . . . . ?
C85 C86 C87 C88 -0.5(11) . . . . ?
C86 C87 C88 C83 -0.7(10) . . . . ?
C84 C83 C88 C87 1.7(9) . . . . ?
C82 C83 C88 C87 179.1(6) . . . . ?
C94 C89 C90 C91 1.0(9) . . . . ?
Cl1 C89 C90 C91 -179.8(4) . . . . ?
C89 C90 C91 C92 0.0(9) . . . . ?
C90 C91 C92 C93 -1.1(9) . . . . ?
C91 C92 C93 C94 1.2(10) . . . . ?
C92 C93 C94 C89 -0.3(10) . . . . ?
C90 C89 C94 C93 -0.9(9) . . . . ?
Cl1 C89 C94 C93 179.9(5) . . . . ?
C16 C15 N1 C12 166.5(5) . . . . ?
C14 C15 N1 C12 -6.6(6) . . . . ?
C16 C15 N1 Pd1 -12.5(8) . . . . ?
C14 C15 N1 Pd1 174.4(4) . . . . ?
C5 C12 N1 C15 -167.5(5) . . . . ?
C13 C12 N1 C15 5.5(6) . . . . ?
C5 C12 N1 Pd1 11.4(9) . . . . ?
C13 C12 N1 Pd1 -175.6(4) . . . . ?
C27 C26 N2 C23 -179.8(5) . . . . ?
C25 C26 N2 C23 -0.1(6) . . . . ?
C27 C26 N2 Pd1 11.2(7) . . . . ?
C25 C26 N2 Pd1 -169.2(3) . . . . ?
C16 C23 N2 C26 -179.4(5) . . . . ?
C24 C23 N2 C26 0.9(5) . . . . ?
C16 C23 N2 Pd1 -10.5(7) . . . . ?
C24 C23 N2 Pd1 169.8(3) . . . . ?
C27 C34 N3 C37 -170.1(5) . . . . ?
C35 C34 N3 C37 5.4(6) . . . . ?
C27 C34 N3 Pd1 15.0(7) . . . . ?
C35 C34 N3 Pd1 -169.5(3) . . . . ?
C38 C37 N3 C34 166.4(6) . . . . ?
C36 C37 N3 C34 -5.5(6) . . . . ?
C38 C37 N3 Pd1 -19.2(9) . . . . ?
C36 C37 N3 Pd1 168.9(4) . . . . ?
C60 C59 N4 C56 -165.9(5) . . . . ?
C58 C59 N4 C56 6.1(6) . . . . ?
C60 C59 N4 Pd2 17.0(7) . . . . ?
C58 C59 N4 Pd2 -171.1(3) . . . . ?
C49 C56 N4 C59 166.9(5) . . . . ?
C57 C56 N4 C59 -5.1(6) . . . . ?
C49 C56 N4 Pd2 -16.3(9) . . . . ?
C57 C56 N4 Pd2 171.8(4) . . . . ?
C71 C70 N5 C67 175.9(5) . . . . ?
C69 C70 N5 C67 -1.9(5) . . . . ?
C71 C70 N5 Pd2 -11.5(7) . . . . ?
C69 C70 N5 Pd2 170.7(3) . . . . ?
C60 C67 N5 C70 -177.2(5) . . . . ?
C68 C67 N5 C70 1.3(6) . . . . ?
C60 C67 N5 Pd2 10.1(7) . . . . ?
C68 C67 N5 Pd2 -171.4(3) . . . . ?
C71 C78 N6 C81 172.5(5) . . . . ?
C79 C78 N6 C81 -3.2(6) . . . . ?
C71 C78 N6 Pd2 -14.4(8) . . . . ?
C79 C78 N6 Pd2 169.9(3) . . . . ?
C82 C81 N6 C78 -169.5(5) . . . . ?
C80 C81 N6 C78 3.2(5) . . . . ?
C82 C81 N6 Pd2 17.9(7) . . . . ?
C80 C81 N6 Pd2 -169.5(3) . . . . ?
C38 C1 S1 C4 -162.8(5) . . . . ?
C2 C1 S1 C4 14.2(4) . . . . ?
C38 C1 S1 Pd1 -47.1(5) . . . . ?
C2 C1 S1 Pd1 129.9(3) . . . . ?
C5 C4 S1 C1 161.6(5) . . . . ?
C3 C4 S1 C1 -14.0(4) . . . . ?
C5 C4 S1 Pd1 44.9(5) . . . . ?
C3 C4 S1 Pd1 -130.7(3) . . . . ?
C46 C45 S2 C48 -13.4(4) . . . . ?
C82 C45 S2 C48 164.3(4) . . . . ?
C46 C45 S2 Pd2 -129.2(3) . . . . ?
C82 C45 S2 Pd2 48.5(5) . . . . ?
C49 C48 S2 C45 -166.1(4) . . . . ?
C47 C48 S2 C45 13.3(4) . . . . ?
C49 C48 S2 Pd2 -50.3(5) . . . . ?
C47 C48 S2 Pd2 129.0(3) . . . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.061

