# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#  experimental, refinement, atomic coordinates,
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data_3b


_vrf_PLAT220_3b                  
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.6 Ratio
RESPONSE:
  The terminal SBu and Cy lignads show pronounced rotational vibration.
  This causes that all non-ipso atoms have much larger ADPs than the
ipso-atoms.
;


_vrf_PLAT230_3b                  
;
PROBLEM: Hirshfeld Test Diff for    C40#   --  C41#    ..        6.0 su
RESPONSE:
C40# and C41# are C-atoms (C4, C5) from cyclohexyl-group that displays some
rotational behaviour around C1-N. All atoms in this group show bigger
ADPs with
increasing distance from C1.
;


_vrf_PLAT244_3b                  
;
PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of       C1_11
RESPONSE:
  C1_11 is central atom of dichlormethane that displays rotational
vibration.
;


_vrf_PLAT971_3b                  
;
PROBLEM: Large Calcd. Non-Metal Positive Residual Density       1.60 eA-3
RESPONSE:
  Two highest residual peaks are placed close to Cl-atoms of solvent
molecules.
 Q1    1   0.3266  0.2574  0.6522   1.00000  0.05    1.67   1.02 CL2_11
 Q2    1   0.6317  1.0546  1.0190   1.00000  0.05    1.14   1.34 CL2_8

;


_vrf_PLAT002_3b                  
;
PROBLEM: Number of Distance or Angle Restraints on AtSite         25
RESPONSE:
 One of cyclohexyl group was refined with disorder. The geometry of minor
 moiety was constrained on the idealized cyclohexyl geometry (AFIX 176).

;



_vrf_PLAT003_3b                  
;
PROBLEM: Number of Uiso or Uij Restrained non-H Atoms ...         22
RESPONSE:
 As described in refine_special_details the displacement parameters
(ADP) of
 disordered groups were restrained using DELU keyword ('rigid bond'),
SIMU (Cy)
 or EADP (SBu) re/-constraint (SBu) and with ISOR keyword.
;


_vrf_PLAT961_3b                  
;
PROBLEM: Dataset Contains no Negative Intensities .......          ! Check
RESPONSE:
  The crystal was a split crystal with domains rotated by 6\%  around
real axis
  [ -0.186  1.000 -0.361]. The minor domain has less than 3% of occcupancy.
  For this reason de-twinned data (TwinAbs, HKLF 4 format) were used during
  refinement.
;

_vrf_PLAT720_3b                  
;
PROBLEM: Number of Unusual/Non-Standard Labels ..........        191
RESPONSE:
  CheckCIF does not like residues and marks all the labels like C1_1 as
  non-standard.
;


_vrf_PLAT232_3b                  
;
PROBLEM: Hirshfeld Test Diff (M-X)  Pd2#   --  S5#     ..        5.3 su
RESPONSE:
  The spheric model of IAM does not properly describe electron density
between
  ligands and TM. Usually (if data are good enough) adding of dipoles to
  refinement dramatically improves Hirshfeld Test values.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H62 Cl4 N2 O4 Pd2 S4, 6(C H2 Cl2)'

_chemical_formula_sum            'C58 H74 Cl16 N2 O4 Pd2 S4'
_chemical_formula_weight         1771.43

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7870(9)
_cell_length_b                   13.7386(10)
_cell_length_c                   21.6400(15)
_cell_angle_alpha                103.264(3)
_cell_angle_beta                 94.378(3)
_cell_angle_gamma                100.247(3)
_cell_volume                     3613.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    145
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      27.07

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662415
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_process_details   'TwinAbs 2008/3 (Bruker 2008)'

_exptl_special_details           
;
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen.
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            14122
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.02
_reflns_number_total             14122
_reflns_number_gt                12388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The crystal was a split crystal with domains rotated by 6\%  around real
axis
[ -0.186  1.000 -0.361]. The minor domain has less than 3% of occcupancy.
For this reason de-twinned data (TwinAbs, HKLF 4 format) were used during
refinement.
Two ligands (SBu and cyclohexyl) in this structure were rotationally
disordered.
The displacement parameters (ADP) of atoms in these ligands were restrained
using DELU keyword ('rigid bond' restraint for all bonds in the
connectivity
list). Additionally these ADPs were re-/constrained to the same value with
similarity restraint SIMU (Cy) or EADP constraint (SBu) and their
tensors were
kept approximate isotropic with ISOR keyword.
The geometry minor moiety of disordered cyclohexyle group was constrained on
idealized geometry using AFIX 176.
11 reflections covered by beam stop/cooling device were removed from
refinement
with OMIT HKL keyword.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+2.3549P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14122
_refine_ls_number_parameters     831
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1_1 N -0.05206(16) 0.60149(15) 0.87421(10) 0.0207(4) Uani 1 1 d . . .
C2_1 C -0.07972(18) 0.60419(17) 0.81121(12) 0.0196(5) Uani 1 1 d . A .
C3_1 C 0.00711(18) 0.64447(16) 0.77603(11) 0.0163(5) Uani 1 1 d . . .
C4_1 C 0.11267(18) 0.68063(16) 0.80639(11) 0.0157(4) Uani 1 1 d . A .
C5_1 C 0.13711(18) 0.67762(17) 0.87021(11) 0.0177(5) Uani 1 1 d . . .
C6_1 C 0.05300(19) 0.63388(17) 0.90584(11) 0.0198(5) Uani 1 1 d . A .
C7_1 C -0.01685(18) 0.65153(17) 0.71443(11) 0.0183(5) Uani 1 1 d . A .
H7_1 H -0.0893 0.6336 0.6954 0.022 Uiso 1 1 calc R . .
C8_1 C 0.06358(18) 0.68469(17) 0.67925(11) 0.0155(4) Uani 1 1 d . . .
C9_1 C 0.17158(17) 0.71096(16) 0.70585(11) 0.0150(4) Uani 1 1 d . A .
C10_1 C 0.19363(17) 0.72121(16) 0.77296(10) 0.0145(4) Uani 1 1 d . . .
C11_1 C 0.29630(17) 0.77265(16) 0.80718(11) 0.0156(4) Uani 1 1 d . A .
C12_1 C 0.32118(18) 0.75864(16) 0.86848(11) 0.0157(4) Uani 1 1 d . . .
C13_1 C 0.24093(19) 0.71109(17) 0.89934(11) 0.0178(5) Uani 1 1 d . A .
H13_1 H 0.2588 0.7021 0.9408 0.021 Uiso 1 1 calc R . .
C14_1 C 0.26399(17) 0.73127(16) 0.67116(11) 0.0149(4) Uani 1 1 d . . .
C15_1 C 0.35630(17) 0.80291(16) 0.70632(11) 0.0144(4) Uani 1 1 d . A .
C16_1 C 0.36719(17) 0.83499(17) 0.77441(11) 0.0156(4) Uani 1 1 d . . .
C17_1 C 0.26942(17) 0.68691(16) 0.60689(11) 0.0156(4) Uani 1 1 d . A .
C18_1 C 0.35174(18) 0.72604(17) 0.57429(11) 0.0168(5) Uani 1 1 d . . .
H18_1 H 0.3520 0.6969 0.5300 0.020 Uiso 1 1 calc R A .
C19_1 C 0.43209(18) 0.80681(17) 0.60666(11) 0.0164(5) Uani 1 1 d . A .
C20_1 C 0.43729(17) 0.84361(17) 0.67291(11) 0.0155(4) Uani 1 1 d . . .
C21_1 C 0.52203(18) 0.92238(17) 0.70668(11) 0.0169(5) Uani 1 1 d . A .
C22_1 C 0.52243(18) 0.96396(17) 0.77064(11) 0.0176(5) Uani 1 1 d . . .
H22_1 H 0.5766 1.0210 0.7924 0.021 Uiso 1 1 calc R A .
C23_1 C 0.44299(18) 0.92258(17) 0.80428(11) 0.0164(5) Uani 1 1 d . A .
C24_1 C 0.51386(18) 0.85260(18) 0.57042(12) 0.0194(5) Uani 1 1 d . . .
N25_1 N 0.59800(15) 0.92893(15) 0.60593(9) 0.0195(4) Uani 1 1 d . A .
C26_1 C 0.60904(18) 0.96459(17) 0.67222(12) 0.0196(5) Uani 1 1 d . . .
O1_1 O -0.17168(14) 0.57557(14) 0.78535(9) 0.0275(4) Uani 1 1 d . . .
O2_1 O 0.07429(15) 0.62752(14) 0.96004(8) 0.0283(4) Uani 1 1 d . . .
O3_1 O 0.68537(13) 1.02920(13) 0.70118(8) 0.0261(4) Uani 1 1 d . A .
O4_1 O 0.50761(13) 0.82360(14) 0.51260(8) 0.0250(4) Uani 1 1 d . A .
C1_2 C -0.1347(3) 0.5626(3) 0.9143(2) 0.0271(7) Uani 0.748(4) 1 d PU A 1
H1_2 H -0.0955 0.5704 0.9574 0.033 Uiso 0.748(4) 1 calc PR A 1
C2_2 C -0.2172(3) 0.6286(3) 0.92447(19) 0.0265(7) Uani 0.748(4) 1 d PU A 1
H2A_2 H -0.2553 0.6278 0.8827 0.032 Uiso 0.748(4) 1 calc PR A 1
H2B_2 H -0.1816 0.6999 0.9456 0.032 Uiso 0.748(4) 1 calc PR A 1
C3_2 C -0.2975(3) 0.5878(3) 0.9666(2) 0.0311(8) Uani 0.748(4) 1 d PU A 1
H3A_2 H -0.2604 0.5972 1.0100 0.037 Uiso 0.748(4) 1 calc PR A 1
H3B_2 H -0.3550 0.6278 0.9703 0.037 Uiso 0.748(4) 1 calc PR A 1
C4_2 C -0.3468(3) 0.4761(3) 0.93925(19) 0.0305(7) Uani 0.748(4) 1 d PU A 1
H4A_2 H -0.3895 0.4673 0.8975 0.037 Uiso 0.748(4) 1 calc PR A 1
H4B_2 H -0.3955 0.4521 0.9685 0.037 Uiso 0.748(4) 1 calc PR A 1
C5_2 C -0.2599(3) 0.4120(3) 0.9303(2) 0.0293(7) Uani 0.748(4) 1 d PU A 1
H5A_2 H -0.2938 0.3398 0.9105 0.035 Uiso 0.748(4) 1 calc PR A 1
H5B_2 H -0.2220 0.4155 0.9727 0.035 Uiso 0.748(4) 1 calc PR A 1
C6_2 C -0.1791(3) 0.4500(3) 0.8881(2) 0.0267(7) Uani 0.748(4) 1 d PU A 1
H6A_2 H -0.1200 0.4121 0.8867 0.032 Uiso 0.748(4) 1 calc PR A 1
H6B_2 H -0.2146 0.4374 0.8439 0.032 Uiso 0.748(4) 1 calc PR A 1
C1_22 C -0.1444(4) 0.5609(4) 0.9037(2) 0.0277(13) Uani 0.252(4) 1 d PGU A 2
H1_22 H -0.2022 0.5509 0.8677 0.033 Uiso 0.252(4) 1 d PG A 2
C2_22 C -0.1730(5) 0.6371(4) 0.9590(3) 0.0287(12) Uani 0.252(4) 1 d PGU A 2
H2A_22 H -0.1787 0.7007 0.9460 0.034 Uiso 0.252(4) 1 d PG A 2
H2B_22 H -0.1157 0.6541 0.9955 0.034 Uiso 0.252(4) 1 d PG A 2
C3_22 C -0.2786(5) 0.5933(5) 0.9795(4) 0.0300(13) Uani 0.252(4) 1 d PGU A 2
H3A_22 H -0.3373 0.5848 0.9449 0.036 Uiso 0.252(4) 1 d PG A 2
H3B_22 H -0.2932 0.6415 1.0180 0.036 Uiso 0.252(4) 1 d PG A 2
C4_22 C -0.2759(4) 0.4901(5) 0.9943(3) 0.0306(12) Uani 0.252(4) 1 d PGU A 2
H4A_22 H -0.2207 0.4994 1.0310 0.037 Uiso 0.252(4) 1 d PG A 2
H4B_22 H -0.3461 0.4623 1.0064 0.037 Uiso 0.252(4) 1 d PG A 2
C5_22 C -0.2511(6) 0.4154(4) 0.9369(4) 0.0290(13) Uani 0.252(4) 1 d PGU A 2
H5A_22 H -0.3097 0.4018 0.9015 0.035 Uiso 0.252(4) 1 d PG A 2
H5B_22 H -0.2475 0.3500 0.9481 0.035 Uiso 0.252(4) 1 d PG A 2
C6_22 C -0.1453(6) 0.4559(4) 0.9145(4) 0.0275(12) Uani 0.252(4) 1 d PGU A 2
H6A_22 H -0.0852 0.4594 0.9471 0.033 Uiso 0.252(4) 1 d PG A 2
H6B_22 H -0.1356 0.4088 0.8742 0.033 Uiso 0.252(4) 1 d PG A 2
C1_3 C 0.67999(19) 0.9739(2) 0.56948(13) 0.0258(5) Uani 1 1 d G . .
H1_3 H 0.6551 0.9390 0.5235 0.031 Uiso 1 1 calc R A .
C2_3 C 0.7874(2) 0.9470(2) 0.58324(16) 0.0379(7) Uani 1 1 d . A .
H2A_3 H 0.7794 0.8718 0.5735 0.046 Uiso 1 1 calc R . .
H2B_3 H 0.8142 0.9749 0.6292 0.046 Uiso 1 1 calc R . .
C3_3 C 0.8676(2) 0.9902(2) 0.54320(15) 0.0361(7) Uani 1 1 d . . .
H3A_3 H 0.8457 0.9552 0.4975 0.043 Uiso 1 1 calc R A .
H3B_3 H 0.9390 0.9774 0.5557 0.043 Uiso 1 1 calc R . .
C4_3 C 0.8743(3) 1.1048(3) 0.55244(16) 0.0477(8) Uani 1 1 d . A .
H4A_3 H 0.9014 1.1404 0.5975 0.057 Uiso 1 1 calc R . .
H4B_3 H 0.9254 1.1308 0.5250 0.057 Uiso 1 1 calc R . .
C5_3 C 0.7657(3) 1.1275(2) 0.53552(15) 0.0373(7) Uani 1 1 d . . .
H5A_3 H 0.7417 1.0969 0.4894 0.045 Uiso 1 1 calc R A .
H5B_3 H 0.7718 1.2023 0.5433 0.045 Uiso 1 1 calc R . .
C6_3 C 0.6824(3) 1.0856(2) 0.57472(16) 0.0398(7) Uani 1 1 d . A .
H6A_3 H 0.7000 1.1239 0.6201 0.048 Uiso 1 1 calc R . .
H6B_3 H 0.6109 1.0947 0.5590 0.048 Uiso 1 1 calc R . .
Pd1_5 Pd 0.053020(13) 0.632798(13) 0.511776(8) 0.01598(6) Uani 1 1 d . . .
Cl1_5 Cl -0.07802(5) 0.70272(5) 0.46830(3) 0.02488(13) Uani 1 1 d . A .
Cl2_5 Cl 0.09117(5) 0.55760(4) 0.41165(3) 0.02199(12) Uani 1 1 d . A .
S1_6 S 0.00834(4) 0.71208(4) 0.60740(3) 0.01656(12) Uani 1 1 d D A .
C1_6 C 0.07474(18) 0.84515(15) 0.61839(11) 0.0197(5) Uani 1 1 d D . .
H1A_6 H 0.1531 0.8510 0.6265 0.024 Uiso 1 1 calc R A .
H1B_6 H 0.0594 0.8668 0.5786 0.024 Uiso 1 1 calc R . .
C2_6 C 0.0382(2) 0.91549(16) 0.67359(11) 0.0232(5) Uani 1 1 d D A .
H2A_6 H 0.0520 0.8930 0.7132 0.028 Uiso 1 1 calc R . .
H2B_6 H -0.0399 0.9112 0.6651 0.028 Uiso 1 1 calc R . .
C3_6 C 0.0965(2) 1.02617(17) 0.68324(14) 0.0341(6) Uani 1 1 d D . .
H3A_6 H 0.1727 1.0326 0.6992 0.041 Uiso 1 1 calc R A .
H3B_6 H 0.0936 1.0445 0.6416 0.041 Uiso 1 1 calc R . .
C4_6 C 0.0474(3) 1.1001(2) 0.73045(15) 0.0424(8) Uani 1 1 d D A .
H4A_6 H 0.0868 1.1700 0.7352 0.064 Uiso 1 1 calc R . .
H4B_6 H 0.0516 1.0832 0.7720 0.064 Uiso 1 1 calc R . .
H4C_6 H -0.0277 1.0948 0.7145 0.064 Uiso 1 1 calc R . .
S1_7 S 0.1717(11) 0.5702(12) 0.5700(7) 0.0142(7) Uani 0.435(4) 1 d PDU A 1
C1_7 C 0.2427(12) 0.4973(14) 0.5124(5) 0.0175(12) Uani 0.435(4) 1 d PDU A 1
H1A_7 H 0.1923 0.4356 0.4866 0.021 Uiso 0.435(4) 1 calc PR A 1
H1B_7 H 0.2691 0.5391 0.4829 0.021 Uiso 0.435(4) 1 calc PR A 1
C2_7 C 0.3370(11) 0.4652(12) 0.5438(4) 0.0244(7) Uani 0.435(4) 1 d PDU A 1
H2A_7 H 0.3102 0.4148 0.5680 0.029 Uiso 0.435(4) 1 calc PR A 1
H2B_7 H 0.3826 0.5254 0.5744 0.029 Uiso 0.435(4) 1 calc PR A 1
C3_7 C 0.4038(4) 0.4180(5) 0.4934(3) 0.0283(8) Uani 0.435(4) 1 d PDU A 1
H3A_7 H 0.4415 0.4722 0.4752 0.034 Uiso 0.435(4) 1 calc PR A 1
H3B_7 H 0.4586 0.3896 0.5144 0.034 Uiso 0.435(4) 1 calc PR A 1
C4_7 C 0.3361(5) 0.3338(5) 0.4395(3) 0.0342(11) Uani 0.435(4) 1 d PDU A 1
H4A_7 H 0.3828 0.2948 0.4149 0.051 Uiso 0.435(4) 1 calc PR A 1
H4B_7 H 0.2956 0.3643 0.4114 0.051 Uiso 0.435(4) 1 calc PR A 1
H4C_7 H 0.2862 0.2882 0.4576 0.051 Uiso 0.435(4) 1 calc PR A 1
S1_17 S 0.1752(8) 0.5748(9) 0.5657(5) 0.0142(7) Uani 0.565(4) 1 d PDU A 2
C1_17 C 0.2554(9) 0.5065(10) 0.5120(4) 0.0175(12) Uani 0.565(4) 1 d PDU A 2
H1A_17 H 0.2072 0.4509 0.4794 0.021 Uiso 0.565(4) 1 calc PR A 2
H1B_17 H 0.2948 0.5538 0.4896 0.021 Uiso 0.565(4) 1 calc PR A 2
C2_17 C 0.3350(9) 0.4613(8) 0.5468(3) 0.0244(7) Uani 0.565(4) 1 d PDU A 2
H2A_17 H 0.3046 0.4424 0.5842 0.029 Uiso 0.565(4) 1 calc PR A 2
H2B_17 H 0.4016 0.5132 0.5627 0.029 Uiso 0.565(4) 1 calc PR A 2
C3_17 C 0.3612(4) 0.3668(3) 0.5028(2) 0.0283(8) Uani 0.565(4) 1 d PDU A 2
H3A_17 H 0.4279 0.3525 0.5220 0.034 Uiso 0.565(4) 1 calc PR A 2
H3B_17 H 0.3029 0.3075 0.5004 0.034 Uiso 0.565(4) 1 calc PR A 2
C4_17 C 0.3756(5) 0.3770(5) 0.4354(2) 0.0342(11) Uani 0.565(4) 1 d PDU A 2
H4A_17 H 0.3810 0.3107 0.4084 0.051 Uiso 0.565(4) 1 calc PR A 2
H4B_17 H 0.4411 0.4271 0.4365 0.051 Uiso 0.565(4) 1 calc PR A 2
H4C_17 H 0.3139 0.3998 0.4179 0.051 Uiso 0.565(4) 1 calc PR A 2
Pd1_8 Pd 0.558332(13) 0.935281(13) 0.940047(8) 0.01602(6) Uani 1 1 d . . .
Cl1_8 Cl 0.67636(5) 0.85925(4) 0.99004(3) 0.02236(12) Uani 1 1 d . A .
Cl2_8 Cl 0.67156(4) 1.09287(4) 0.97204(3) 0.02174(12) Uani 1 1 d . A .
S1_9 S 0.45330(4) 0.77491(4) 0.91036(3) 0.01718(12) Uani 1 1 d D A .
C1_9 C 0.52068(18) 0.70771(16) 0.84743(11) 0.0206(5) Uani 1 1 d D . .
H1A_9 H 0.5179 0.7394 0.8108 0.025 Uiso 1 1 calc R A .
H1B_9 H 0.5969 0.7154 0.8638 0.025 Uiso 1 1 calc R . .
C2_9 C 0.4704(2) 0.59476(16) 0.82447(11) 0.0259(5) Uani 1 1 d D A .
H2A_9 H 0.3931 0.5868 0.8105 0.031 Uiso 1 1 calc R . .
H2B_9 H 0.4775 0.5618 0.8603 0.031 Uiso 1 1 calc R . .
C3_9 C 0.5237(2) 0.5417(2) 0.76894(12) 0.0371(7) Uani 1 1 d D . .
H3A_9 H 0.6018 0.5543 0.7821 0.045 Uiso 1 1 calc R A .
H3B_9 H 0.4959 0.4672 0.7593 0.045 Uiso 1 1 calc R . .
C4_9 C 0.5043(3) 0.5784(3) 0.70858(13) 0.0462(8) Uani 1 1 d D A .
H4A_9 H 0.5400 0.5422 0.6747 0.069 Uiso 1 1 calc R . .
H4B_9 H 0.5331 0.6520 0.7175 0.069 Uiso 1 1 calc R . .
H4C_9 H 0.4272 0.5649 0.6947 0.069 Uiso 1 1 calc R . .
S1_10 S 0.43095(4) 0.98769(4) 0.88462(3) 0.01650(12) Uani 1 1 d D A .
C1_10 C 0.46932(18) 1.12103(15) 0.88279(11) 0.0198(5) Uani 1 1 d D . .
H1A_10 H 0.4819 1.1646 0.9270 0.024 Uiso 1 1 calc R A .
H1B_10 H 0.5369 1.1313 0.8635 0.024 Uiso 1 1 calc R . .
C2_10 C 0.3827(2) 1.15259(17) 0.84430(13) 0.0265(5) Uani 1 1 d D A .
H2A_10 H 0.3129 1.1337 0.8598 0.032 Uiso 1 1 calc R . .
H2B_10 H 0.3770 1.1160 0.7987 0.032 Uiso 1 1 calc R . .
C3_10 C 0.4088(2) 1.26795(18) 0.85075(16) 0.0366(7) Uani 1 1 d D . .
H3A_10 H 0.4202 1.3040 0.8967 0.044 Uiso 1 1 calc R A .
H3B_10 H 0.4762 1.2856 0.8325 0.044 Uiso 1 1 calc R . .
C4_10 C 0.3202(3) 1.3042(2) 0.81699(19) 0.0518(9) Uani 1 1 d D A .
H4A_10 H 0.3403 1.3781 0.8222 0.078 Uiso 1 1 calc R . .
H4B_10 H 0.2537 1.2882 0.8356 0.078 Uiso 1 1 calc R . .
H4C_10 H 0.3096 1.2696 0.7714 0.078 Uiso 1 1 calc R . .
C1_11 C 0.3991(2) 0.1866(2) 0.62790(15) 0.0367(7) Uani 1 1 d . . .
H1A_11 H 0.4402 0.2361 0.6665 0.044 Uiso 1 1 calc R . .
H1B_11 H 0.4410 0.1898 0.5915 0.044 Uiso 1 1 calc R . .
Cl1_11 Cl 0.38162(7) 0.06269(7) 0.64033(5) 0.0581(3) Uani 1 1 d . . .
Cl2_11 Cl 0.27547(7) 0.22034(7) 0.61183(5) 0.0535(2) Uani 1 1 d . . .
C1_12 C 0.1787(2) 0.1035(2) 0.22260(13) 0.0354(6) Uani 1 1 d . . .
H1A_12 H 0.1801 0.0387 0.2351 0.042 Uiso 1 1 calc R . .
H1B_12 H 0.1028 0.1082 0.2140 0.042 Uiso 1 1 calc R . .
Cl1_12 Cl 0.23933(6) 0.10127(6) 0.15273(4) 0.04174(18) Uani 1 1 d . . .
Cl2_12 Cl 0.24328(6) 0.20702(6) 0.28655(4) 0.03863(16) Uani 1 1 d . . .
C1_13 C 0.2817(2) 0.6368(2) 0.31811(14) 0.0394(7) Uani 1 1 d . . .
H1A_13 H 0.2548 0.5651 0.2938 0.047 Uiso 1 1 calc R . .
H1B_13 H 0.2199 0.6650 0.3338 0.047 Uiso 1 1 calc R . .
Cl1_13 Cl 0.37425(6) 0.64020(6) 0.38407(4) 0.04026(17) Uani 1 1 d . . .
Cl2_13 Cl 0.34089(7) 0.70742(7) 0.26723(4) 0.0506(2) Uani 1 1 d . . .
C1_14 C 0.9120(2) 0.6236(2) 0.30167(14) 0.0367(7) Uani 1 1 d . . .
H1A_14 H 0.8971 0.6930 0.3162 0.044 Uiso 1 1 calc R . .
H1B_14 H 0.9537 0.6092 0.3378 0.044 Uiso 1 1 calc R . .
Cl1_14 Cl 0.78982(7) 0.53466(6) 0.28114(4) 0.04519(19) Uani 1 1 d . . .
Cl2_14 Cl 0.98922(8) 0.62072(6) 0.23791(5) 0.0565(2) Uani 1 1 d . . .
C1_15 C 0.1012(2) 0.8135(3) 0.09078(14) 0.0396(7) Uani 1 1 d . . .
H1A_15 H 0.1222 0.7587 0.0588 0.048 Uiso 1 1 calc R . .
H1B_15 H 0.1194 0.8778 0.0771 0.048 Uiso 1 1 calc R . .
Cl1_15 Cl -0.03850(7) 0.78360(8) 0.09291(5) 0.0577(2) Uani 1 1 d . . .
Cl2_15 Cl 0.17446(7) 0.82731(6) 0.16570(3) 0.04117(17) Uani 1 1 d . . .
C1_16 C 0.8873(2) 0.0388(2) 0.07010(13) 0.0315(6) Uani 1 1 d . . .
H1A_16 H 0.8959 -0.0313 0.0502 0.038 Uiso 1 1 calc R . .
H1B_16 H 0.8208 0.0501 0.0487 0.038 Uiso 1 1 calc R . .
Cl1_16 Cl 0.87574(6) 0.05081(5) 0.15237(3) 0.03418(15) Uani 1 1 d . . .
Cl2_16 Cl 0.99788(6) 0.12770(5) 0.05888(4) 0.03860(17) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1_1 0.0236(10) 0.0170(10) 0.0230(11) 0.0073(8) 0.0098(8) 0.0021(8)
C2_1 0.0196(12) 0.0130(11) 0.0250(13) 0.0026(9) 0.0082(10) 0.0008(9)
C3_1 0.0187(11) 0.0108(10) 0.0190(12) 0.0027(9) 0.0058(9) 0.0018(8)
C4_1 0.0199(11) 0.0103(10) 0.0172(11) 0.0026(9) 0.0038(9) 0.0038(8)
C5_1 0.0235(12) 0.0120(10) 0.0183(12) 0.0036(9) 0.0056(9) 0.0045(9)
C6_1 0.0251(12) 0.0151(11) 0.0200(13) 0.0040(9) 0.0065(10) 0.0046(9)
C7_1 0.0166(11) 0.0133(11) 0.0232(12) 0.0016(9) 0.0022(9) 0.0025(9)
C8_1 0.0176(11) 0.0132(10) 0.0155(11) 0.0033(9) 0.0017(9) 0.0031(8)
C9_1 0.0182(11) 0.0102(10) 0.0163(11) 0.0030(9) 0.0020(9) 0.0027(8)
C10_1 0.0170(11) 0.0112(10) 0.0160(11) 0.0035(9) 0.0023(9) 0.0041(9)
C11_1 0.0178(11) 0.0127(10) 0.0164(11) 0.0026(9) 0.0032(9) 0.0040(9)
C12_1 0.0188(11) 0.0127(10) 0.0151(11) 0.0033(9) -0.0003(9) 0.0027(9)
C13_1 0.0263(12) 0.0139(11) 0.0142(11) 0.0044(9) 0.0028(9) 0.0055(9)
C14_1 0.0159(10) 0.0136(10) 0.0164(11) 0.0064(9) 0.0009(9) 0.0034(8)
C15_1 0.0150(10) 0.0120(10) 0.0182(11) 0.0074(9) 0.0013(9) 0.0033(8)
C16_1 0.0152(10) 0.0176(11) 0.0168(11) 0.0083(9) 0.0013(9) 0.0053(9)
C17_1 0.0142(10) 0.0145(10) 0.0170(11) 0.0027(9) -0.0014(9) 0.0028(8)
C18_1 0.0185(11) 0.0172(11) 0.0165(11) 0.0059(9) 0.0034(9) 0.0051(9)
C19_1 0.0164(11) 0.0165(11) 0.0182(12) 0.0067(9) 0.0029(9) 0.0047(9)
C20_1 0.0156(11) 0.0147(11) 0.0184(12) 0.0072(9) 0.0012(9) 0.0053(8)
C21_1 0.0171(11) 0.0156(11) 0.0199(12) 0.0074(9) 0.0008(9) 0.0048(9)
C22_1 0.0152(11) 0.0149(11) 0.0228(12) 0.0066(9) -0.0011(9) 0.0018(9)
C23_1 0.0194(11) 0.0169(11) 0.0141(11) 0.0061(9) -0.0021(9) 0.0054(9)
C24_1 0.0174(11) 0.0206(12) 0.0226(13) 0.0084(10) 0.0037(9) 0.0057(9)
N25_1 0.0182(10) 0.0208(10) 0.0212(11) 0.0097(8) 0.0050(8) 0.0016(8)
C26_1 0.0173(11) 0.0168(11) 0.0269(13) 0.0094(10) 0.0024(10) 0.0041(9)
O1_1 0.0215(9) 0.0289(10) 0.0285(10) 0.0039(8) 0.0070(7) -0.0021(7)
O2_1 0.0342(10) 0.0327(10) 0.0223(10) 0.0149(8) 0.0097(8) 0.0048(8)
O3_1 0.0219(9) 0.0253(9) 0.0283(10) 0.0085(8) 0.0015(7) -0.0041(7)
O4_1 0.0254(9) 0.0326(10) 0.0172(9) 0.0084(7) 0.0056(7) 0.0023(7)
C1_2 0.0285(14) 0.0267(13) 0.0306(15) 0.0133(12) 0.0139(12) 0.0048(11)
C2_2 0.0271(14) 0.0232(13) 0.0315(15) 0.0079(12) 0.0146(12) 0.0051(11)
C3_2 0.0276(14) 0.0320(14) 0.0347(16) 0.0086(13) 0.0130(13) 0.0043(12)
C4_2 0.0271(14) 0.0314(14) 0.0355(15) 0.0143(12) 0.0087(12) 0.0027(11)
C5_2 0.0298(14) 0.0267(13) 0.0353(15) 0.0162(12) 0.0095(13) 0.0026(12)
C6_2 0.0279(14) 0.0228(13) 0.0343(16) 0.0133(12) 0.0104(12) 0.0069(11)
C1_22 0.029(2) 0.0256(19) 0.032(2) 0.0112(18) 0.0127(19) 0.0062(19)
C2_22 0.029(2) 0.0277(19) 0.032(2) 0.0094(18) 0.0114(19) 0.0061(18)
C3_22 0.028(2) 0.0298(19) 0.034(2) 0.0097(19) 0.0122(19) 0.0043(19)
C4_22 0.029(2) 0.032(2) 0.034(2) 0.0127(18) 0.0107(18) 0.0037(18)
C5_22 0.029(2) 0.0273(19) 0.034(2) 0.0138(19) 0.0088(19) 0.0040(18)
C6_22 0.029(2) 0.0253(19) 0.032(2) 0.0125(19) 0.0093(19) 0.0049(19)
C1_3 0.0248(13) 0.0266(13) 0.0285(14) 0.0123(11) 0.0105(11) 0.0018(10)
C2_3 0.0328(15) 0.0434(17) 0.0519(19) 0.0311(15) 0.0193(13) 0.0143(13)
C3_3 0.0236(13) 0.0526(18) 0.0378(16) 0.0213(14) 0.0113(12) 0.0064(13)
C4_3 0.0466(18) 0.053(2) 0.0371(18) 0.0172(15) 0.0068(14) -0.0151(15)
C5_3 0.0530(18) 0.0276(14) 0.0346(16) 0.0181(13) 0.0102(14) 0.0010(13)
C6_3 0.0452(17) 0.0363(16) 0.0521(19) 0.0304(15) 0.0183(15) 0.0148(14)
Pd1_5 0.01694(9) 0.01557(9) 0.01437(10) 0.00377(7) -0.00035(7) 0.00133(7)
Cl1_5 0.0262(3) 0.0264(3) 0.0235(3) 0.0094(2) -0.0025(2) 0.0075(2)
Cl2_5 0.0253(3) 0.0238(3) 0.0155(3) 0.0036(2) 0.0015(2) 0.0035(2)
S1_6 0.0162(3) 0.0171(3) 0.0161(3) 0.0044(2) 0.0002(2) 0.0029(2)
C1_6 0.0214(12) 0.0171(11) 0.0219(12) 0.0090(10) 0.0018(9) 0.0024(9)
C2_6 0.0286(13) 0.0187(12) 0.0233(13) 0.0056(10) 0.0028(10) 0.0072(10)
C3_6 0.0429(16) 0.0209(13) 0.0359(16) 0.0043(12) 0.0057(13) 0.0027(12)
C4_6 0.068(2) 0.0206(14) 0.0378(17) 0.0035(12) 0.0053(15) 0.0132(14)
S1_7 0.0162(6) 0.0133(9) 0.0127(12) 0.0037(8) 0.0017(6) 0.0010(6)
C1_7 0.018(2) 0.016(2) 0.0164(11) 0.0006(11) 0.0025(11) 0.002(2)
C2_7 0.0265(12) 0.0241(14) 0.0226(12) 0.0038(11) 0.0006(10) 0.0086(11)
C3_7 0.0278(19) 0.0279(19) 0.0307(17) 0.0053(15) 0.0025(14) 0.0127(14)
C4_7 0.033(2) 0.038(3) 0.0310(16) 0.0019(17) 0.0060(16) 0.0154(18)
S1_17 0.0162(6) 0.0133(9) 0.0127(12) 0.0037(8) 0.0017(6) 0.0010(6)
C1_17 0.018(2) 0.016(2) 0.0164(11) 0.0006(11) 0.0025(11) 0.002(2)
C2_17 0.0265(12) 0.0241(14) 0.0226(12) 0.0038(11) 0.0006(10) 0.0086(11)
C3_17 0.0278(19) 0.0279(19) 0.0307(17) 0.0053(15) 0.0025(14) 0.0127(14)
C4_17 0.033(2) 0.038(3) 0.0310(16) 0.0019(17) 0.0060(16) 0.0154(18)
Pd1_8 0.01731(10) 0.01543(9) 0.01406(10) 0.00261(7) -0.00046(7) 0.00239(7)
Cl1_8 0.0218(3) 0.0231(3) 0.0212(3) 0.0040(2) -0.0030(2) 0.0062(2)
Cl2_8 0.0203(3) 0.0187(3) 0.0226(3) 0.0017(2) -0.0004(2) 0.0001(2)
S1_9 0.0195(3) 0.0157(3) 0.0161(3) 0.0047(2) -0.0006(2) 0.0032(2)
C1_9 0.0221(12) 0.0187(12) 0.0208(12) 0.0027(10) 0.0019(9) 0.0068(9)
C2_9 0.0299(13) 0.0190(12) 0.0268(14) 0.0016(10) -0.0004(11) 0.0069(10)
C3_9 0.0336(15) 0.0284(15) 0.0424(17) -0.0087(13) 0.0004(13) 0.0126(12)
C4_9 0.0496(19) 0.053(2) 0.0279(16) -0.0075(14) 0.0059(14) 0.0120(16)
S1_10 0.0197(3) 0.0135(3) 0.0152(3) 0.0031(2) 0.0001(2) 0.0019(2)
C1_10 0.0253(12) 0.0129(11) 0.0191(12) 0.0030(9) 0.0009(9) 0.0006(9)
C2_10 0.0310(14) 0.0204(12) 0.0289(14) 0.0101(11) -0.0005(11) 0.0034(10)
C3_10 0.0384(16) 0.0202(13) 0.0537(19) 0.0174(13) 0.0013(14) 0.0034(11)
C4_10 0.055(2) 0.0355(17) 0.073(3) 0.0309(18) -0.0006(18) 0.0136(15)
C1_11 0.0347(15) 0.0410(16) 0.0374(16) 0.0172(14) 0.0066(13) 0.0043(13)
Cl1_11 0.0511(5) 0.0591(5) 0.0917(7) 0.0508(5) 0.0279(5) 0.0329(4)
Cl2_11 0.0506(5) 0.0436(4) 0.0786(6) 0.0309(4) 0.0079(4) 0.0214(4)
C1_12 0.0297(14) 0.0458(17) 0.0293(15) 0.0086(13) 0.0050(12) 0.0045(12)
Cl1_12 0.0383(4) 0.0568(5) 0.0307(4) 0.0115(3) 0.0108(3) 0.0072(3)
Cl2_12 0.0454(4) 0.0335(4) 0.0361(4) 0.0043(3) 0.0043(3) 0.0117(3)
C1_13 0.0370(16) 0.0445(17) 0.0292(16) 0.0066(13) -0.0039(12) -0.0042(13)
Cl1_13 0.0355(4) 0.0518(4) 0.0349(4) 0.0199(3) 0.0017(3) 0.0017(3)
Cl2_13 0.0609(5) 0.0572(5) 0.0377(4) 0.0228(4) 0.0000(4) 0.0098(4)
C1_14 0.0383(16) 0.0443(17) 0.0281(15) 0.0092(13) 0.0023(12) 0.0101(13)
Cl1_14 0.0501(4) 0.0306(4) 0.0511(5) 0.0076(3) -0.0038(4) 0.0059(3)
Cl2_14 0.0864(7) 0.0427(4) 0.0585(5) 0.0242(4) 0.0422(5) 0.0315(4)
C1_15 0.0399(16) 0.0440(17) 0.0300(16) 0.0069(13) 0.0050(13) -0.0020(13)
Cl1_15 0.0433(5) 0.0776(6) 0.0568(5) 0.0254(5) 0.0151(4) 0.0086(4)
Cl2_15 0.0565(5) 0.0356(4) 0.0280(4) 0.0054(3) 0.0004(3) 0.0054(3)
C1_16 0.0309(14) 0.0283(14) 0.0303(15) 0.0063(12) -0.0057(11) -0.0015(11)
Cl1_16 0.0389(4) 0.0319(3) 0.0316(4) 0.0064(3) 0.0028(3) 0.0093(3)
Cl2_16 0.0377(4) 0.0276(3) 0.0482(4) 0.0066(3) 0.0109(3) 0.0018(3)

_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_1 C2_1 1.393(3) . ?
N1_1 C6_1 1.407(3) . ?
C2_1 O1_1 1.218(3) . ?
C2_1 C3_1 1.491(3) . ?
C3_1 C7_1 1.374(3) . ?
C3_1 C4_1 1.406(3) . ?
C4_1 C5_1 1.404(3) . ?
C4_1 C10_1 1.414(3) . ?
C5_1 C13_1 1.376(3) . ?
C5_1 C6_1 1.490(3) . ?
C6_1 O2_1 1.210(3) . ?
C7_1 C8_1 1.399(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.405(3) . ?
C9_1 C10_1 1.428(3) . ?
C9_1 C14_1 1.467(3) . ?
C10_1 C11_1 1.433(3) . ?
C11_1 C12_1 1.404(3) . ?
C11_1 C16_1 1.469(3) . ?
C12_1 C13_1 1.411(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C17_1 1.397(3) . ?
C14_1 C15_1 1.431(3) . ?
C15_1 C20_1 1.415(3) . ?
C15_1 C16_1 1.426(3) . ?
C16_1 C23_1 1.392(3) . ?
C17_1 C18_1 1.407(3) . ?
C18_1 C19_1 1.380(3) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.399(3) . ?
C19_1 C24_1 1.491(3) . ?
C20_1 C21_1 1.407(3) . ?
C21_1 C22_1 1.370(3) . ?
C21_1 C26_1 1.492(3) . ?
C22_1 C23_1 1.408(3) . ?
C22_1 H22_1 0.9500 . ?
C24_1 O4_1 1.215(3) . ?
C24_1 N25_1 1.396(3) . ?
N25_1 C26_1 1.393(3) . ?
C26_1 O3_1 1.215(3) . ?
C1_2 C2_2 1.505(5) . ?
C1_2 C6_2 1.508(5) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.540(5) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.512(6) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.533(6) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C6_2 1.533(5) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C1_22 C6_22 1.5109 . ?
C1_22 C2_22 1.5142 . ?
C1_22 H1_22 1.0000 . ?
C2_22 C3_22 1.5190 . ?
C2_22 H2A_22 0.9900 . ?
C2_22 H2B_22 0.9900 . ?
C3_22 C4_22 1.5290 . ?
C3_22 H3A_22 0.9900 . ?
C3_22 H3B_22 0.9900 . ?
C4_22 C5_22 1.5134 . ?
C4_22 H4A_22 0.9900 . ?
C4_22 H4B_22 0.9900 . ?
C5_22 C6_22 1.5268 . ?
C5_22 H5A_22 0.9900 . ?
C5_22 H5B_22 0.9900 . ?
C6_22 H6A_22 0.9900 . ?
C6_22 H6B_22 0.9900 . ?
C1_3 C6_3 1.507(4) . ?
C1_3 C2_3 1.511(4) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.520(4) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.527(5) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.513(5) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 C6_3 1.527(4) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
Pd1_5 Cl2_5 2.3051(6) . ?
Pd1_5 Cl1_5 2.3156(6) . ?
S1_6 C1_6 1.827(2) . ?
C1_6 C2_6 1.515(3) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C3_6 1.529(3) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.523(3) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
S1_7 C1_7 1.818(3) . ?
C1_7 C2_7 1.520(4) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.534(4) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C3_7 C4_7 1.523(4) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
S1_17 C1_17 1.818(3) . ?
C1_17 C2_17 1.520(4) . ?
C1_17 H1A_17 0.9900 . ?
C1_17 H1B_17 0.9900 . ?
C2_17 C3_17 1.531(4) . ?
C2_17 H2A_17 0.9900 . ?
C2_17 H2B_17 0.9900 . ?
C3_17 C4_17 1.518(4) . ?
C3_17 H3A_17 0.9900 . ?
C3_17 H3B_17 0.9900 . ?
C4_17 H4A_17 0.9800 . ?
C4_17 H4B_17 0.9800 . ?
C4_17 H4C_17 0.9800 . ?
Pd1_8 Cl2_8 2.3036(6) . ?
Pd1_8 Cl1_8 2.3173(6) . ?
S1_9 C1_9 1.826(2) . ?
C1_9 C2_9 1.520(3) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C3_9 1.530(3) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.523(3) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
S1_10 C1_10 1.821(2) . ?
C1_10 C2_10 1.518(3) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C3_10 1.532(3) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.519(3) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C1_11 Cl2_11 1.757(3) . ?
C1_11 Cl1_11 1.762(3) . ?
C1_11 H1A_11 0.9900 . ?
C1_11 H1B_11 0.9900 . ?
C1_12 Cl1_12 1.748(3) . ?
C1_12 Cl2_12 1.768(3) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1B_12 0.9900 . ?
C1_13 Cl2_13 1.756(3) . ?
C1_13 Cl1_13 1.770(3) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1B_13 0.9900 . ?
C1_14 Cl2_14 1.754(3) . ?
C1_14 Cl1_14 1.759(3) . ?
C1_14 H1A_14 0.9900 . ?
C1_14 H1B_14 0.9900 . ?
C1_15 Cl2_15 1.762(3) . ?
C1_15 Cl1_15 1.767(3) . ?
C1_15 H1A_15 0.9900 . ?
C1_15 H1B_15 0.9900 . ?
C1_16 Cl2_16 1.768(3) . ?
C1_16 Cl1_16 1.770(3) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1B_16 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 N1_1 C6_1 123.49(19) . . ?
O1_1 C2_1 N1_1 121.7(2) . . ?
O1_1 C2_1 C3_1 120.5(2) . . ?
N1_1 C2_1 C3_1 117.8(2) . . ?
C7_1 C3_1 C4_1 119.4(2) . . ?
C7_1 C3_1 C2_1 119.9(2) . . ?
C4_1 C3_1 C2_1 120.7(2) . . ?
C5_1 C4_1 C3_1 119.8(2) . . ?
C5_1 C4_1 C10_1 120.1(2) . . ?
C3_1 C4_1 C10_1 120.0(2) . . ?
C13_1 C5_1 C4_1 119.7(2) . . ?
C13_1 C5_1 C6_1 119.5(2) . . ?
C4_1 C5_1 C6_1 120.8(2) . . ?
O2_1 C6_1 N1_1 121.5(2) . . ?
O2_1 C6_1 C5_1 121.2(2) . . ?
N1_1 C6_1 C5_1 117.3(2) . . ?
C3_1 C7_1 C8_1 121.1(2) . . ?
C3_1 C7_1 H7_1 119.4 . . ?
C8_1 C7_1 H7_1 119.4 . . ?
C7_1 C8_1 C9_1 120.8(2) . . ?
C8_1 C9_1 C10_1 117.3(2) . . ?
C8_1 C9_1 C14_1 125.9(2) . . ?
C10_1 C9_1 C14_1 116.82(19) . . ?
C4_1 C10_1 C9_1 119.5(2) . . ?
C4_1 C10_1 C11_1 119.4(2) . . ?
C9_1 C10_1 C11_1 121.1(2) . . ?
C12_1 C11_1 C10_1 117.7(2) . . ?
C12_1 C11_1 C16_1 125.6(2) . . ?
C10_1 C11_1 C16_1 116.7(2) . . ?
C11_1 C12_1 C13_1 120.4(2) . . ?
C5_1 C13_1 C12_1 120.9(2) . . ?
C5_1 C13_1 H13_1 119.5 . . ?
C12_1 C13_1 H13_1 119.5 . . ?
C17_1 C14_1 C15_1 117.4(2) . . ?
C17_1 C14_1 C9_1 125.6(2) . . ?
C15_1 C14_1 C9_1 117.0(2) . . ?
C20_1 C15_1 C16_1 119.5(2) . . ?
C20_1 C15_1 C14_1 119.4(2) . . ?
C16_1 C15_1 C14_1 121.0(2) . . ?
C23_1 C16_1 C15_1 117.7(2) . . ?
C23_1 C16_1 C11_1 125.4(2) . . ?
C15_1 C16_1 C11_1 116.8(2) . . ?
C14_1 C17_1 C18_1 121.3(2) . . ?
C19_1 C18_1 C17_1 120.0(2) . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C18_1 C19_1 C20_1 120.0(2) . . ?
C18_1 C19_1 C24_1 119.3(2) . . ?
C20_1 C19_1 C24_1 120.7(2) . . ?
C19_1 C20_1 C21_1 120.3(2) . . ?
C19_1 C20_1 C15_1 120.2(2) . . ?
C21_1 C20_1 C15_1 119.5(2) . . ?
C22_1 C21_1 C20_1 120.2(2) . . ?
C22_1 C21_1 C26_1 119.7(2) . . ?
C20_1 C21_1 C26_1 120.0(2) . . ?
C21_1 C22_1 C23_1 120.3(2) . . ?
C21_1 C22_1 H22_1 119.8 . . ?
C23_1 C22_1 H22_1 119.8 . . ?
C16_1 C23_1 C22_1 120.8(2) . . ?
O4_1 C24_1 N25_1 121.9(2) . . ?
O4_1 C24_1 C19_1 121.1(2) . . ?
N25_1 C24_1 C19_1 117.1(2) . . ?
C26_1 N25_1 C24_1 124.09(19) . . ?
O3_1 C26_1 N25_1 121.6(2) . . ?
O3_1 C26_1 C21_1 120.8(2) . . ?
N25_1 C26_1 C21_1 117.5(2) . . ?
C2_2 C1_2 C6_2 115.2(3) . . ?
C2_2 C1_2 H1_2 106.3 . . ?
C6_2 C1_2 H1_2 106.3 . . ?
C1_2 C2_2 C3_2 109.3(3) . . ?
C1_2 C2_2 H2A_2 109.8 . . ?
C3_2 C2_2 H2A_2 109.8 . . ?
C1_2 C2_2 H2B_2 109.8 . . ?
C3_2 C2_2 H2B_2 109.8 . . ?
H2A_2 C2_2 H2B_2 108.3 . . ?
C4_2 C3_2 C2_2 111.9(3) . . ?
C4_2 C3_2 H3A_2 109.2 . . ?
C2_2 C3_2 H3A_2 109.2 . . ?
C4_2 C3_2 H3B_2 109.2 . . ?
C2_2 C3_2 H3B_2 109.2 . . ?
H3A_2 C3_2 H3B_2 107.9 . . ?
C3_2 C4_2 C5_2 110.8(3) . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C5_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
C5_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
C4_2 C5_2 C6_2 111.3(3) . . ?
C4_2 C5_2 H5A_2 109.4 . . ?
C6_2 C5_2 H5A_2 109.4 . . ?
C4_2 C5_2 H5B_2 109.4 . . ?
C6_2 C5_2 H5B_2 109.4 . . ?
H5A_2 C5_2 H5B_2 108.0 . . ?
C1_2 C6_2 C5_2 110.0(3) . . ?
C1_2 C6_2 H6A_2 109.7 . . ?
C5_2 C6_2 H6A_2 109.7 . . ?
C1_2 C6_2 H6B_2 109.7 . . ?
C5_2 C6_2 H6B_2 109.7 . . ?
H6A_2 C6_2 H6B_2 108.2 . . ?
C6_22 C1_22 C2_22 115.1 . . ?
C6_22 C1_22 H1_22 105.5 . . ?
C2_22 C1_22 H1_22 105.5 . . ?
C1_22 C2_22 C3_22 110.4 . . ?
C1_22 C2_22 H2A_22 109.6 . . ?
C3_22 C2_22 H2A_22 109.6 . . ?
C1_22 C2_22 H2B_22 109.6 . . ?
C3_22 C2_22 H2B_22 109.6 . . ?
H2A_22 C2_22 H2B_22 108.1 . . ?
C2_22 C3_22 C4_22 110.9 . . ?
C2_22 C3_22 H3A_22 109.4 . . ?
C4_22 C3_22 H3A_22 109.5 . . ?
C2_22 C3_22 H3B_22 109.4 . . ?
C4_22 C3_22 H3B_22 109.4 . . ?
H3A_22 C3_22 H3B_22 108.0 . . ?
C5_22 C4_22 C3_22 110.8 . . ?
C5_22 C4_22 H4A_22 109.5 . . ?
C3_22 C4_22 H4A_22 109.5 . . ?
C5_22 C4_22 H4B_22 109.5 . . ?
C3_22 C4_22 H4B_22 109.5 . . ?
H4A_22 C4_22 H4B_22 108.1 . . ?
C4_22 C5_22 C6_22 111.9 . . ?
C4_22 C5_22 H5A_22 109.2 . . ?
C6_22 C5_22 H5A_22 109.2 . . ?
C4_22 C5_22 H5B_22 109.2 . . ?
C6_22 C5_22 H5B_22 109.2 . . ?
H5A_22 C5_22 H5B_22 107.9 . . ?
C1_22 C6_22 C5_22 110.3 . . ?
C1_22 C6_22 H6A_22 109.6 . . ?
C5_22 C6_22 H6A_22 109.6 . . ?
C1_22 C6_22 H6B_22 109.6 . . ?
C5_22 C6_22 H6B_22 109.6 . . ?
H6A_22 C6_22 H6B_22 108.1 . . ?
C6_3 C1_3 C2_3 115.3(2) . . ?
C6_3 C1_3 H1_3 105.4 . . ?
C2_3 C1_3 H1_3 105.4 . . ?
C1_3 C2_3 C3_3 110.5(2) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C3_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
C3_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 108.1 . . ?
C2_3 C3_3 C4_3 111.0(3) . . ?
C2_3 C3_3 H3A_3 109.4 . . ?
C4_3 C3_3 H3A_3 109.4 . . ?
C2_3 C3_3 H3B_3 109.4 . . ?
C4_3 C3_3 H3B_3 109.4 . . ?
H3A_3 C3_3 H3B_3 108.0 . . ?
C5_3 C4_3 C3_3 110.9(2) . . ?
C5_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C5_3 C4_3 H4B_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 108.0 . . ?
C4_3 C5_3 C6_3 111.7(2) . . ?
C4_3 C5_3 H5A_3 109.3 . . ?
C6_3 C5_3 H5A_3 109.3 . . ?
C4_3 C5_3 H5B_3 109.3 . . ?
C6_3 C5_3 H5B_3 109.3 . . ?
H5A_3 C5_3 H5B_3 107.9 . . ?
C1_3 C6_3 C5_3 110.5(2) . . ?
C1_3 C6_3 H6A_3 109.6 . . ?
C5_3 C6_3 H6A_3 109.6 . . ?
C1_3 C6_3 H6B_3 109.6 . . ?
C5_3 C6_3 H6B_3 109.6 . . ?
H6A_3 C6_3 H6B_3 108.1 . . ?
Cl2_5 Pd1_5 Cl1_5 91.61(2) . . ?
C2_6 C1_6 S1_6 112.01(15) . . ?
C2_6 C1_6 H1A_6 109.2 . . ?
S1_6 C1_6 H1A_6 109.2 . . ?
C2_6 C1_6 H1B_6 109.2 . . ?
S1_6 C1_6 H1B_6 109.2 . . ?
H1A_6 C1_6 H1B_6 107.9 . . ?
C1_6 C2_6 C3_6 111.39(19) . . ?
C1_6 C2_6 H2A_6 109.3 . . ?
C3_6 C2_6 H2A_6 109.3 . . ?
C1_6 C2_6 H2B_6 109.3 . . ?
C3_6 C2_6 H2B_6 109.3 . . ?
H2A_6 C2_6 H2B_6 108.0 . . ?
C4_6 C3_6 C2_6 112.0(2) . . ?
C4_6 C3_6 H3A_6 109.2 . . ?
C2_6 C3_6 H3A_6 109.2 . . ?
C4_6 C3_6 H3B_6 109.2 . . ?
C2_6 C3_6 H3B_6 109.2 . . ?
H3A_6 C3_6 H3B_6 107.9 . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C3_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_7 C1_7 S1_7 112.8(4) . . ?
C2_7 C1_7 H1A_7 109.0 . . ?
S1_7 C1_7 H1A_7 109.0 . . ?
C2_7 C1_7 H1B_7 109.0 . . ?
S1_7 C1_7 H1B_7 109.0 . . ?
H1A_7 C1_7 H1B_7 107.8 . . ?
C1_7 C2_7 C3_7 110.8(5) . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C3_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
C3_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 108.1 . . ?
C4_7 C3_7 C2_7 112.6(5) . . ?
C4_7 C3_7 H3A_7 109.1 . . ?
C2_7 C3_7 H3A_7 109.1 . . ?
C4_7 C3_7 H3B_7 109.1 . . ?
C2_7 C3_7 H3B_7 109.1 . . ?
H3A_7 C3_7 H3B_7 107.8 . . ?
C3_7 C4_7 H4A_7 109.5 . . ?
C3_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C3_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_17 C1_17 S1_17 112.6(4) . . ?
C2_17 C1_17 H1A_17 109.1 . . ?
S1_17 C1_17 H1A_17 109.1 . . ?
C2_17 C1_17 H1B_17 109.1 . . ?
S1_17 C1_17 H1B_17 109.1 . . ?
H1A_17 C1_17 H1B_17 107.8 . . ?
C1_17 C2_17 C3_17 111.3(4) . . ?
C1_17 C2_17 H2A_17 109.4 . . ?
C3_17 C2_17 H2A_17 109.4 . . ?
C1_17 C2_17 H2B_17 109.4 . . ?
C3_17 C2_17 H2B_17 109.4 . . ?
H2A_17 C2_17 H2B_17 108.0 . . ?
C4_17 C3_17 C2_17 114.1(5) . . ?
C4_17 C3_17 H3A_17 108.7 . . ?
C2_17 C3_17 H3A_17 108.7 . . ?
C4_17 C3_17 H3B_17 108.7 . . ?
C2_17 C3_17 H3B_17 108.7 . . ?
H3A_17 C3_17 H3B_17 107.6 . . ?
C3_17 C4_17 H4A_17 109.5 . . ?
C3_17 C4_17 H4B_17 109.5 . . ?
H4A_17 C4_17 H4B_17 109.5 . . ?
C3_17 C4_17 H4C_17 109.5 . . ?
H4A_17 C4_17 H4C_17 109.5 . . ?
H4B_17 C4_17 H4C_17 109.5 . . ?
Cl2_8 Pd1_8 Cl1_8 92.26(2) . . ?
C2_9 C1_9 S1_9 112.53(16) . . ?
C2_9 C1_9 H1A_9 109.1 . . ?
S1_9 C1_9 H1A_9 109.1 . . ?
C2_9 C1_9 H1B_9 109.1 . . ?
S1_9 C1_9 H1B_9 109.1 . . ?
H1A_9 C1_9 H1B_9 107.8 . . ?
C1_9 C2_9 C3_9 111.5(2) . . ?
C1_9 C2_9 H2A_9 109.3 . . ?
C3_9 C2_9 H2A_9 109.3 . . ?
C1_9 C2_9 H2B_9 109.3 . . ?
C3_9 C2_9 H2B_9 109.3 . . ?
H2A_9 C2_9 H2B_9 108.0 . . ?
C4_9 C3_9 C2_9 112.9(2) . . ?
C4_9 C3_9 H3A_9 109.0 . . ?
C2_9 C3_9 H3A_9 109.0 . . ?
C4_9 C3_9 H3B_9 109.0 . . ?
C2_9 C3_9 H3B_9 109.0 . . ?
H3A_9 C3_9 H3B_9 107.8 . . ?
C3_9 C4_9 H4A_9 109.5 . . ?
C3_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
C3_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C2_10 C1_10 S1_10 110.96(15) . . ?
C2_10 C1_10 H1A_10 109.4 . . ?
S1_10 C1_10 H1A_10 109.4 . . ?
C2_10 C1_10 H1B_10 109.4 . . ?
S1_10 C1_10 H1B_10 109.4 . . ?
H1A_10 C1_10 H1B_10 108.0 . . ?
C1_10 C2_10 C3_10 110.36(19) . . ?
C1_10 C2_10 H2A_10 109.6 . . ?
C3_10 C2_10 H2A_10 109.6 . . ?
C1_10 C2_10 H2B_10 109.6 . . ?
C3_10 C2_10 H2B_10 109.6 . . ?
H2A_10 C2_10 H2B_10 108.1 . . ?
C4_10 C3_10 C2_10 112.2(2) . . ?
C4_10 C3_10 H3A_10 109.2 . . ?
C2_10 C3_10 H3A_10 109.2 . . ?
C4_10 C3_10 H3B_10 109.2 . . ?
C2_10 C3_10 H3B_10 109.2 . . ?
H3A_10 C3_10 H3B_10 107.9 . . ?
C3_10 C4_10 H4A_10 109.5 . . ?
C3_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C3_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
Cl2_11 C1_11 Cl1_11 111.35(16) . . ?
Cl2_11 C1_11 H1A_11 109.4 . . ?
Cl1_11 C1_11 H1A_11 109.4 . . ?
Cl2_11 C1_11 H1B_11 109.4 . . ?
Cl1_11 C1_11 H1B_11 109.4 . . ?
H1A_11 C1_11 H1B_11 108.0 . . ?
Cl1_12 C1_12 Cl2_12 112.24(16) . . ?
Cl1_12 C1_12 H1A_12 109.2 . . ?
Cl2_12 C1_12 H1A_12 109.2 . . ?
Cl1_12 C1_12 H1B_12 109.2 . . ?
Cl2_12 C1_12 H1B_12 109.2 . . ?
H1A_12 C1_12 H1B_12 107.9 . . ?
Cl2_13 C1_13 Cl1_13 111.33(16) . . ?
Cl2_13 C1_13 H1A_13 109.4 . . ?
Cl1_13 C1_13 H1A_13 109.4 . . ?
Cl2_13 C1_13 H1B_13 109.4 . . ?
Cl1_13 C1_13 H1B_13 109.4 . . ?
H1A_13 C1_13 H1B_13 108.0 . . ?
Cl2_14 C1_14 Cl1_14 112.87(17) . . ?
Cl2_14 C1_14 H1A_14 109.0 . . ?
Cl1_14 C1_14 H1A_14 109.0 . . ?
Cl2_14 C1_14 H1B_14 109.0 . . ?
Cl1_14 C1_14 H1B_14 109.0 . . ?
H1A_14 C1_14 H1B_14 107.8 . . ?
Cl2_15 C1_15 Cl1_15 112.25(17) . . ?
Cl2_15 C1_15 H1A_15 109.2 . . ?
Cl1_15 C1_15 H1A_15 109.2 . . ?
Cl2_15 C1_15 H1B_15 109.2 . . ?
Cl1_15 C1_15 H1B_15 109.2 . . ?
H1A_15 C1_15 H1B_15 107.9 . . ?
Cl2_16 C1_16 Cl1_16 111.24(15) . . ?
Cl2_16 C1_16 H1A_16 109.4 . . ?
Cl1_16 C1_16 H1A_16 109.4 . . ?
Cl2_16 C1_16 H1B_16 109.4 . . ?
Cl1_16 C1_16 H1B_16 109.4 . . ?
H1A_16 C1_16 H1B_16 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_1 N1_1 C2_1 O1_1 -179.9(2) . . . . ?
C6_1 N1_1 C2_1 C3_1 -0.5(3) . . . . ?
O1_1 C2_1 C3_1 C7_1 1.4(3) . . . . ?
N1_1 C2_1 C3_1 C7_1 -178.0(2) . . . . ?
O1_1 C2_1 C3_1 C4_1 177.9(2) . . . . ?
N1_1 C2_1 C3_1 C4_1 -1.5(3) . . . . ?
C7_1 C3_1 C4_1 C5_1 177.4(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.9(3) . . . . ?
C7_1 C3_1 C4_1 C10_1 -1.7(3) . . . . ?
C2_1 C3_1 C4_1 C10_1 -178.26(19) . . . . ?
C3_1 C4_1 C5_1 C13_1 178.6(2) . . . . ?
C10_1 C4_1 C5_1 C13_1 -2.2(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.7(3) . . . . ?
C10_1 C4_1 C5_1 C6_1 -179.2(2) . . . . ?
C2_1 N1_1 C6_1 O2_1 -177.8(2) . . . . ?
C2_1 N1_1 C6_1 C5_1 2.9(3) . . . . ?
C13_1 C5_1 C6_1 O2_1 0.2(3) . . . . ?
C4_1 C5_1 C6_1 O2_1 177.2(2) . . . . ?
C13_1 C5_1 C6_1 N1_1 179.5(2) . . . . ?
C4_1 C5_1 C6_1 N1_1 -3.5(3) . . . . ?
C4_1 C3_1 C7_1 C8_1 6.3(3) . . . . ?
C2_1 C3_1 C7_1 C8_1 -177.1(2) . . . . ?
C3_1 C7_1 C8_1 C9_1 0.5(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 -11.6(3) . . . . ?
C7_1 C8_1 C9_1 C14_1 169.9(2) . . . . ?
C5_1 C4_1 C10_1 C9_1 171.3(2) . . . . ?
C3_1 C4_1 C10_1 C9_1 -9.6(3) . . . . ?
C5_1 C4_1 C10_1 C11_1 -9.2(3) . . . . ?
C3_1 C4_1 C10_1 C11_1 170.0(2) . . . . ?
C8_1 C9_1 C10_1 C4_1 16.0(3) . . . . ?
C14_1 C9_1 C10_1 C4_1 -165.41(19) . . . . ?
C8_1 C9_1 C10_1 C11_1 -163.5(2) . . . . ?
C14_1 C9_1 C10_1 C11_1 15.1(3) . . . . ?
C4_1 C10_1 C11_1 C12_1 15.7(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 -164.8(2) . . . . ?
C4_1 C10_1 C11_1 C16_1 -164.98(19) . . . . ?
C9_1 C10_1 C11_1 C16_1 14.6(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -11.2(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 169.5(2) . . . . ?
C4_1 C5_1 C13_1 C12_1 6.9(3) . . . . ?
C6_1 C5_1 C13_1 C12_1 -176.1(2) . . . . ?
C11_1 C12_1 C13_1 C5_1 0.0(3) . . . . ?
C8_1 C9_1 C14_1 C17_1 -30.7(3) . . . . ?
C10_1 C9_1 C14_1 C17_1 150.8(2) . . . . ?
C8_1 C9_1 C14_1 C15_1 149.1(2) . . . . ?
C10_1 C9_1 C14_1 C15_1 -29.3(3) . . . . ?
C17_1 C14_1 C15_1 C20_1 14.6(3) . . . . ?
C9_1 C14_1 C15_1 C20_1 -165.28(19) . . . . ?
C17_1 C14_1 C15_1 C16_1 -166.3(2) . . . . ?
C9_1 C14_1 C15_1 C16_1 13.8(3) . . . . ?
C20_1 C15_1 C16_1 C23_1 15.4(3) . . . . ?
C14_1 C15_1 C16_1 C23_1 -163.7(2) . . . . ?
C20_1 C15_1 C16_1 C11_1 -165.02(19) . . . . ?
C14_1 C15_1 C16_1 C11_1 15.9(3) . . . . ?
C12_1 C11_1 C16_1 C23_1 -31.2(3) . . . . ?
C10_1 C11_1 C16_1 C23_1 149.5(2) . . . . ?
C12_1 C11_1 C16_1 C15_1 149.2(2) . . . . ?
C10_1 C11_1 C16_1 C15_1 -30.1(3) . . . . ?
C15_1 C14_1 C17_1 C18_1 -13.2(3) . . . . ?
C9_1 C14_1 C17_1 C18_1 166.6(2) . . . . ?
C14_1 C17_1 C18_1 C19_1 3.1(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 5.9(3) . . . . ?
C17_1 C18_1 C19_1 C24_1 -175.3(2) . . . . ?
C18_1 C19_1 C20_1 C21_1 176.7(2) . . . . ?
C24_1 C19_1 C20_1 C21_1 -2.1(3) . . . . ?
C18_1 C19_1 C20_1 C15_1 -4.3(3) . . . . ?
C24_1 C19_1 C20_1 C15_1 176.9(2) . . . . ?
C16_1 C15_1 C20_1 C19_1 174.8(2) . . . . ?
C14_1 C15_1 C20_1 C19_1 -6.1(3) . . . . ?
C16_1 C15_1 C20_1 C21_1 -6.2(3) . . . . ?
C14_1 C15_1 C20_1 C21_1 172.87(19) . . . . ?
C19_1 C20_1 C21_1 C22_1 174.7(2) . . . . ?
C15_1 C20_1 C21_1 C22_1 -4.3(3) . . . . ?
C19_1 C20_1 C21_1 C26_1 -2.2(3) . . . . ?
C15_1 C20_1 C21_1 C26_1 178.8(2) . . . . ?
C20_1 C21_1 C22_1 C23_1 5.4(3) . . . . ?
C26_1 C21_1 C22_1 C23_1 -177.7(2) . . . . ?
C15_1 C16_1 C23_1 C22_1 -14.6(3) . . . . ?
C11_1 C16_1 C23_1 C22_1 165.9(2) . . . . ?
C21_1 C22_1 C23_1 C16_1 4.3(3) . . . . ?
C18_1 C19_1 C24_1 O4_1 3.9(3) . . . . ?
C20_1 C19_1 C24_1 O4_1 -177.2(2) . . . . ?
C18_1 C19_1 C24_1 N25_1 -175.3(2) . . . . ?
C20_1 C19_1 C24_1 N25_1 3.5(3) . . . . ?
O4_1 C24_1 N25_1 C26_1 -179.8(2) . . . . ?
C19_1 C24_1 N25_1 C26_1 -0.5(3) . . . . ?
C24_1 N25_1 C26_1 O3_1 177.9(2) . . . . ?
C24_1 N25_1 C26_1 C21_1 -3.6(3) . . . . ?
C22_1 C21_1 C26_1 O3_1 6.6(3) . . . . ?
C20_1 C21_1 C26_1 O3_1 -176.5(2) . . . . ?
C22_1 C21_1 C26_1 N25_1 -171.9(2) . . . . ?
C20_1 C21_1 C26_1 N25_1 5.0(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 53.9(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 -54.4(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 56.8(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 -56.3(5) . . . . ?
C2_2 C1_2 C6_2 C5_2 -54.1(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 53.5(5) . . . . ?
C6_22 C1_22 C2_22 C3_22 -52.7 . . . . ?
C1_22 C2_22 C3_22 C4_22 54.3 . . . . ?
C2_22 C3_22 C4_22 C5_22 -57.7 . . . . ?
C3_22 C4_22 C5_22 C6_22 57.2 . . . . ?
C2_22 C1_22 C6_22 C5_22 51.6 . . . . ?
C4_22 C5_22 C6_22 C1_22 -53.0 . . . . ?
C6_3 C1_3 C2_3 C3_3 -52.2(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 54.0(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -57.6(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 57.0(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 51.2(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -52.7(4) . . . . ?
S1_6 C1_6 C2_6 C3_6 178.58(19) . . . . ?
C1_6 C2_6 C3_6 C4_6 170.0(2) . . . . ?
S1_7 C1_7 C2_7 C3_7 -171.7(13) . . . . ?
C1_7 C2_7 C3_7 C4_7 -51.4(15) . . . . ?
S1_17 C1_17 C2_17 C3_17 152.7(10) . . . . ?
C1_17 C2_17 C3_17 C4_17 41.2(11) . . . . ?
S1_9 C1_9 C2_9 C3_9 176.39(17) . . . . ?
C1_9 C2_9 C3_9 C4_9 -66.4(3) . . . . ?
S1_10 C1_10 C2_10 C3_10 172.3(2) . . . . ?
C1_10 C2_10 C3_10 C4_10 -175.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.078

_database_code_depnum_ccdc_archive 'CCDC 946435'