# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Yves Canac'
'Ibrahim Abdellah'
'Remi Chauvin'
'Nathalie Debono'
'Carine Duhayon'

_publ_contact_author_name        'Yves Canac'
_publ_contact_author_email       YVES.CANAC@LCC-TOULOUSE.FR

_publ_section_title              
;
Atropochiral (C,C)-chelating NHC-ylide ligands :
synthesis and resolution of palladium(II) complexes thereof
;

data_CIFnath53
_database_code_depnum_ccdc_archive 'CCDC 726115'
_audit_creation_date             07-06-01
_audit_creation_method           CRYSTALS_ver_12.84

_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   11.1808(10)
_cell_length_b                   18.1687(12)
_cell_length_c                   18.3719(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3732.1(5)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P c 21 b '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z+1/2
-x,y+1/2,-z
x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C36 H33 Cl3 F3 N2 O3 P1 Pd1 S1
# Dc = 1.56 Fooo = 1768.00 Mu = 8.64 M = 874.46
# Found Formula = C36 H33 Cl3 F3 N2 O3 P1 Pd1 S1
# Dc = 1.56 FOOO = 1768.00 Mu = 8.64 M = 874.46

_chemical_formula_sum            'C36 H33 Cl3 F3 N2 O3 P1 Pd1 S1'
_chemical_formula_moiety         'C34 H31 Cl N2 P Pd, C F3 O3 S, C H2 Cl2 '
_chemical_compound_source        ?
_chemical_formula_weight         874.46

_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.35

_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.864

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            34134
_reflns_number_total             7271
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections with Friedels Law is 3772
# Number of reflections without Friedels Law is 7271
# Theoretical number of reflections is about 3662

_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         26.002
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        25.482
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              0
_reflns_limit_h_max              13
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.53
_refine_diff_density_max         0.53

_refine_ls_number_reflns         5127
_refine_ls_number_restraints     1
_refine_ls_number_parameters     452

#_refine_ls_R_factor_ref 0.0357
_refine_ls_wR_factor_ref         0.0405
_refine_ls_goodness_of_fit_ref   1.0995

#_reflns_number_all 7248
_refine_ls_R_factor_all          0.0485
_refine_ls_wR_factor_all         0.0473

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0\s(I)
_reflns_number_gt                5127
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0405

_refine_ls_shift/su_max          0.001483

_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_abs_structure_details 'Flack (1983), 3499 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.16 0.477E-02 0.644
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;
_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Stoe & Cie (1996). IPDS Software.

Stoe & Cie (1996). XRED V1.08.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.1720(4) 0.7392(2) 0.4877(3) 0.0291 1.0000 Uani . . . . . .
C2 C 0.1940(4) 0.7085(3) 0.3679(3) 0.0282 1.0000 Uani . . . . . .
C3 C 0.1773(5) 0.6965(3) 0.2941(3) 0.0329 1.0000 Uani . . . . . .
C4 C 0.2698(5) 0.6607(3) 0.2584(3) 0.0420 1.0000 Uani . . . . . .
C5 C 0.3729(5) 0.6384(4) 0.2960(3) 0.0470 1.0000 Uani . . . . . .
C6 C 0.3890(5) 0.6518(3) 0.3679(3) 0.0408 1.0000 Uani . . . . . .
C7 C 0.2970(4) 0.6877(3) 0.4048(3) 0.0306 1.0000 Uani . . . . . .
C8 C 0.3689(5) 0.6936(3) 0.5335(3) 0.0428 1.0000 Uani . . . . . .
C9 C 0.0051(4) 0.7709(2) 0.4050(2) 0.0230 1.0000 Uani . . . . . .
C10 C 0.0055(4) 0.8445(2) 0.3764(2) 0.0216 1.0000 Uani . . . . . .
C11 C 0.1094(5) 0.8834(3) 0.3599(3) 0.0305 1.0000 Uani . . . . . .
C12 C 0.1063(5) 0.9539(3) 0.3334(3) 0.0337 1.0000 Uani . . . . . .
C13 C -0.0056(5) 0.9880(3) 0.3208(3) 0.0324 1.0000 Uani . . . . . .
C14 C -0.1088(5) 0.9512(3) 0.3357(3) 0.0320 1.0000 Uani . . . . . .
C15 C -0.1075(5) 0.8781(3) 0.3637(3) 0.0287 1.0000 Uani . . . . . .
C16 C -0.2133(5) 0.8393(3) 0.3802(3) 0.0369 1.0000 Uani . . . . . .
C17 C -0.2099(4) 0.7696(3) 0.4057(3) 0.0332 1.0000 Uani . . . . . .
C18 C -0.0998(4) 0.7334(2) 0.4182(2) 0.0266 1.0000 Uani . . . . . .
C19 C 0.0220(4) 0.5845(2) 0.4396(3) 0.0276 1.0000 Uani . . . . . .
C20 C 0.0531(5) 0.5557(3) 0.3721(3) 0.0339 1.0000 Uani . . . . . .
C21 C 0.1543(5) 0.5121(3) 0.3652(3) 0.0382 1.0000 Uani . . . . . .
C22 C 0.2248(5) 0.4970(3) 0.4250(3) 0.0423 1.0000 Uani . . . . . .
C23 C 0.1931(5) 0.5251(3) 0.4927(3) 0.0357 1.0000 Uani . . . . . .
C24 C 0.0923(5) 0.5683(3) 0.5005(3) 0.0322 1.0000 Uani . . . . . .
C25 C -0.2203(4) 0.5976(3) 0.3923(3) 0.0289 1.0000 Uani . . . . . .
C26 C -0.2271(5) 0.6142(3) 0.3183(3) 0.0314 1.0000 Uani . . . . . .
C27 C -0.3034(5) 0.5752(3) 0.2735(3) 0.0339 1.0000 Uani . . . . . .
C28 C -0.3755(4) 0.5207(3) 0.3023(3) 0.0342 1.0000 Uani . . . . . .
C29 C -0.3720(5) 0.5055(3) 0.3751(3) 0.0395 1.0000 Uani . . . . . .
C30 C -0.2963(5) 0.5434(3) 0.4215(3) 0.0326 1.0000 Uani . . . . . .
C31 C -0.1587(5) 0.6390(3) 0.5412(3) 0.0367 1.0000 Uani . . . . . .
C32 C 0.0789(6) 0.8930(3) 0.5473(3) 0.0431 1.0000 Uani . . . . . .
C33 C 0.0929(7) 0.8933(3) 0.6239(4) 0.0532 1.0000 Uani . . . . . .
C34 C 0.0183(6) 0.8500(3) 0.6660(3) 0.0468 1.0000 Uani . . . . . .
C35 C 0.4465(9) 0.8204(5) 0.2262(5) 0.0899 1.0000 Uani . . . . . .
C36 C 0.4600(5) 0.9008(3) 0.4407(3) 0.0447 1.0000 Uani . . . . . .
Pd1 Pd 0.10400(3) 0.78305(4) 0.582034(16) 0.0275 1.0000 Uani . . . . . .
P1 P -0.11010(12) 0.63912(8) 0.44880(6) 0.0266 1.0000 Uani . . . . . .
S1 S 0.47190(14) 0.98429(9) 0.3858(1) 0.0496 1.0000 Uani . . . . . .
Cl1 Cl 0.09882(16) 0.67712(8) 0.65808(7) 0.0442 1.0000 Uani . . . . . .
Cl2 Cl 0.3722(3) 0.81768(19) 0.14273(17) 0.1313 1.0000 Uani . . . . . .
Cl3 Cl 0.5990(3) 0.7970(2) 0.21397(15) 0.1206 1.0000 Uani . . . . . .
F1 F 0.5369(4) 0.9027(3) 0.4950(2) 0.0776 1.0000 Uani . . . . . .
F2 F 0.3527(4) 0.8929(2) 0.4699(2) 0.0687 1.0000 Uani . . . . . .
F3 F 0.4825(4) 0.8411(2) 0.4019(2) 0.0737 1.0000 Uani . . . . . .
N1 N 0.2788(3) 0.7071(2) 0.4774(2) 0.0278 1.0000 Uani . . . . . .
N2 N 0.1192(3) 0.7394(2) 0.42085(19) 0.0233 1.0000 Uani . . . . . .
O1 O 0.5948(4) 0.9870(3) 0.3686(2) 0.0583 1.0000 Uani . . . . . .
O2 O 0.4237(7) 1.0411(3) 0.4286(4) 0.1116 1.0000 Uani . . . . . .
O3 O 0.3987(4) 0.9676(4) 0.3225(3) 0.0775 1.0000 Uani . . . . . .
H31 H 0.1063 0.7111 0.2707 0.0422 1.0000 Uiso R . . . . .
H41 H 0.2639 0.6512 0.2079 0.0512 1.0000 Uiso R . . . . .
H51 H 0.4331 0.6140 0.2699 0.0552 1.0000 Uiso R . . . . .
H61 H 0.4582 0.6382 0.3923 0.0475 1.0000 Uiso R . . . . .
H81 H 0.4198 0.6540 0.5194 0.0655 1.0000 Uiso R . . . . .
H82 H 0.4168 0.7364 0.5389 0.0655 1.0000 Uiso R . . . . .
H83 H 0.3301 0.6818 0.5786 0.0655 1.0000 Uiso R . . . . .
H111 H 0.1840 0.8608 0.3660 0.0384 1.0000 Uiso R . . . . .
H121 H 0.1782 0.9789 0.3236 0.0405 1.0000 Uiso R . . . . .
H131 H -0.0076 1.0371 0.3031 0.0336 1.0000 Uiso R . . . . .
H141 H -0.1830 0.9732 0.3268 0.0402 1.0000 Uiso R . . . . .
H161 H -0.2869 0.8623 0.3726 0.0463 1.0000 Uiso R . . . . .
H171 H -0.2811 0.7444 0.4150 0.0403 1.0000 Uiso R . . . . .
H201 H 0.0060 0.5659 0.3305 0.0414 1.0000 Uiso R . . . . .
H211 H 0.1752 0.4935 0.3197 0.0453 1.0000 Uiso R . . . . .
H221 H 0.2926 0.4672 0.4199 0.0503 1.0000 Uiso R . . . . .
H231 H 0.2425 0.5152 0.5325 0.0413 1.0000 Uiso R . . . . .
H241 H 0.0714 0.5849 0.5467 0.0395 1.0000 Uiso R . . . . .
H261 H -0.1780 0.6505 0.2992 0.0387 1.0000 Uiso R . . . . .
H271 H -0.3075 0.5863 0.2242 0.0414 1.0000 Uiso R . . . . .
H281 H -0.4268 0.4946 0.2712 0.0426 1.0000 Uiso R . . . . .
H291 H -0.4205 0.4691 0.3944 0.0485 1.0000 Uiso R . . . . .
H301 H -0.2967 0.5330 0.4723 0.0410 1.0000 Uiso R . . . . .
H311 H -0.1767 0.5890 0.5552 0.0553 1.0000 Uiso R . . . . .
H312 H -0.0956 0.6575 0.5716 0.0551 1.0000 Uiso R . . . . .
H313 H -0.2297 0.6688 0.5457 0.0552 1.0000 Uiso R . . . . .
H321 H 0.1412 0.9164 0.5184 0.0546 1.0000 Uiso R . . . . .
H322 H 0.0003 0.9052 0.5285 0.0549 1.0000 Uiso R . . . . .
H331 H 0.1638 0.9176 0.6459 0.0706 1.0000 Uiso R . . . . .
H341 H 0.0393 0.8393 0.7162 0.0592 1.0000 Uiso R . . . . .
H342 H -0.0674 0.8573 0.6614 0.0596 1.0000 Uiso R . . . . .
H351 H 0.4402 0.8690 0.2457 0.0974 1.0000 Uiso R . . . . .
H352 H 0.4096 0.7857 0.2591 0.0972 1.0000 Uiso R . . . . .
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
C1 0.030(3) 0.019(2) 0.039(3) 0.006(2) -0.011(2) 0.001(2)
C2 0.027(3) 0.024(2) 0.034(3) 0.0017(19) 0.003(2) 0.003(2)
C3 0.037(3) 0.035(3) 0.027(2) 0.000(2) 0.008(2) 0.003(2)
C4 0.042(3) 0.050(3) 0.034(3) 0.000(2) 0.009(2) 0.009(3)
C5 0.044(3) 0.053(4) 0.044(3) -0.003(3) 0.016(3) 0.016(3)
C6 0.027(3) 0.039(3) 0.056(3) -0.003(2) 0.006(3) 0.012(3)
C7 0.027(2) 0.028(2) 0.037(3) 0.004(2) -0.001(2) 0.002(2)
C8 0.040(3) 0.045(3) 0.043(3) 0.003(3) -0.021(2) 0.009(2)
C9 0.0198(19) 0.022(3) 0.027(2) 0.002(2) -0.0007(16) 0.0052(19)
C10 0.029(3) 0.021(2) 0.014(2) 0.0009(17) -0.0040(18) 0.0063(19)
C11 0.032(3) 0.031(2) 0.029(2) -0.0003(19) 0.000(2) 0.003(2)
C12 0.044(3) 0.024(2) 0.033(3) 0.0071(19) 0.002(3) 0.002(2)
C13 0.046(3) 0.026(2) 0.025(2) -0.001(2) 0.000(2) 0.003(2)
C14 0.039(3) 0.033(3) 0.023(2) 0.0019(19) -0.002(2) 0.014(2)
C15 0.031(2) 0.031(2) 0.024(2) 0.0003(18) 0.001(2) 0.009(2)
C16 0.028(3) 0.039(3) 0.044(3) -0.001(3) 0.000(2) 0.006(2)
C17 0.022(2) 0.034(4) 0.043(3) 0.001(2) 0.0045(19) -0.001(2)
C18 0.029(2) 0.028(2) 0.023(2) -0.0033(19) -0.003(2) 0.001(2)
C19 0.036(3) 0.018(2) 0.029(2) 0.0048(18) -0.003(2) -0.006(2)
C20 0.036(3) 0.039(3) 0.027(3) -0.001(2) -0.003(2) 0.001(2)
C21 0.046(3) 0.034(3) 0.035(3) -0.009(2) -0.001(2) 0.005(3)
C22 0.044(3) 0.030(3) 0.053(3) 0.002(3) -0.003(3) 0.005(2)
C23 0.040(3) 0.030(3) 0.038(3) 0.004(2) -0.011(2) 0.001(2)
C24 0.044(3) 0.025(2) 0.028(2) 0.0010(19) -0.004(2) -0.003(2)
C25 0.035(3) 0.028(2) 0.024(2) 0.004(2) 0.003(2) -0.002(2)
C26 0.035(3) 0.034(3) 0.025(2) 0.004(2) -0.001(2) -0.005(2)
C27 0.035(3) 0.045(3) 0.022(2) -0.002(2) -0.002(2) 0.005(2)
C28 0.036(3) 0.031(3) 0.035(3) -0.007(2) -0.003(2) -0.001(2)
C29 0.038(3) 0.039(3) 0.041(3) -0.002(2) 0.003(2) -0.014(2)
C30 0.038(3) 0.036(3) 0.024(2) 0.003(2) 0.005(2) -0.009(2)
C31 0.040(3) 0.042(3) 0.028(3) -0.001(2) 0.001(2) -0.012(3)
C32 0.066(4) 0.028(3) 0.035(3) -0.001(2) 0.008(3) 0.010(3)
C33 0.090(5) 0.025(3) 0.044(4) -0.006(3) 0.007(4) 0.003(3)
C34 0.078(5) 0.033(3) 0.029(3) -0.001(2) 0.011(3) 0.004(3)
C35 0.134(8) 0.059(5) 0.077(6) -0.005(4) 0.033(6) -0.024(5)
C36 0.035(3) 0.056(4) 0.043(3) -0.012(3) 0.005(3) -0.004(3)
Pd1 0.03634(16) 0.02276(14) 0.02347(14) 0.00002(19) -0.00478(16) 0.0000(3)
P1 0.0299(6) 0.0278(6) 0.0222(5) 0.0014(5) 0.0006(6) -0.0033(6)
S1 0.0383(8) 0.0485(8) 0.0620(9) -0.0054(8) 0.0195(7) 0.0007(6)
Cl1 0.0764(10) 0.0288(6) 0.0275(7) 0.0055(5) -0.0125(7) -0.0042(7)
Cl2 0.159(3) 0.135(3) 0.1002(19) 0.0568(18) 0.010(2) 0.026(2)
Cl3 0.129(2) 0.138(3) 0.0948(16) -0.0335(19) -0.0019(16) -0.015(2)
F1 0.062(3) 0.119(4) 0.053(2) 0.017(2) -0.011(2) -0.022(3)
F2 0.045(2) 0.073(3) 0.087(3) 0.004(2) 0.029(2) -0.0185(19)
F3 0.101(3) 0.048(2) 0.072(3) -0.0081(19) 0.017(2) -0.001(2)
N1 0.025(2) 0.0248(19) 0.033(2) 0.0016(16) -0.0101(17) 0.0026(17)
N2 0.0223(19) 0.0248(19) 0.0229(17) 0.0008(16) -0.0005(17) 0.0027(15)
O1 0.037(2) 0.087(3) 0.051(3) 0.019(2) 0.016(2) 0.002(2)
O2 0.166(7) 0.057(3) 0.112(5) -0.001(3) 0.098(5) 0.014(4)
O3 0.054(3) 0.103(4) 0.076(4) 0.017(3) -0.029(3) -0.001(3)

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . Pd1 . 2.053(5) yes
C1 . N1 . 1.343(6) yes
C1 . N2 . 1.363(6) yes
C2 . C3 . 1.386(7) yes
C2 . C7 . 1.388(7) yes
C2 . N2 . 1.400(6) yes
C3 . C4 . 1.387(7) yes
C3 . H31 . 0.941 no
C4 . C5 . 1.404(9) yes
C4 . H41 . 0.947 no
C5 . C6 . 1.355(8) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.394(7) yes
C6 . H61 . 0.927 no
C7 . N1 . 1.395(6) yes
C8 . N1 . 1.461(6) yes
C8 . H81 . 0.952 no
C8 . H82 . 0.951 no
C8 . H83 . 0.959 no
C9 . C10 . 1.436(6) yes
C9 . C18 . 1.378(6) yes
C9 . N2 . 1.428(5) yes
C10 . C11 . 1.394(7) yes
C10 . C15 . 1.423(7) yes
C11 . C12 . 1.371(7) yes
C11 . H111 . 0.937 no
C12 . C13 . 1.415(8) yes
C12 . H121 . 0.940 no
C13 . C14 . 1.361(8) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.425(7) yes
C14 . H141 . 0.935 no
C15 . C16 . 1.409(8) yes
C16 . C17 . 1.351(8) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.415(7) yes
C17 . H171 . 0.935 no
C18 . P1 . 1.807(5) yes
C19 . C20 . 1.390(7) yes
C19 . C24 . 1.400(7) yes
C19 . P1 . 1.787(5) yes
C20 . C21 . 1.387(7) yes
C20 . H201 . 0.947 no
C21 . C22 . 1.379(8) yes
C21 . H211 . 0.932 no
C22 . C23 . 1.391(8) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.381(7) yes
C23 . H231 . 0.934 no
C24 . H241 . 0.929 no
C25 . C26 . 1.394(7) yes
C25 . C30 . 1.407(7) yes
C25 . P1 . 1.779(5) yes
C26 . C27 . 1.382(7) yes
C26 . H261 . 0.926 no
C27 . C28 . 1.382(7) yes
C27 . H271 . 0.929 no
C28 . C29 . 1.366(8) yes
C28 . H281 . 0.938 no
C29 . C30 . 1.385(7) yes
C29 . H291 . 0.926 no
C30 . H301 . 0.951 no
C31 . P1 . 1.782(5) yes
C31 . H311 . 0.964 no
C31 . H312 . 0.960 no
C31 . H313 . 0.965 no
C32 . C33 . 1.417(9) yes
C32 . Pd1 . 2.116(5) yes
C32 . H321 . 0.973 no
C32 . H322 . 0.969 no
C33 . C34 . 1.382(9) yes
C33 . Pd1 . 2.149(6) yes
C33 . H331 . 0.994 no
C34 . Pd1 . 2.185(5) yes
C34 . H341 . 0.972 no
C34 . H342 . 0.972 no
C35 . Cl2 . 1.745(10) yes
C35 . Cl3 . 1.771(10) yes
C35 . H351 . 0.956 no
C35 . H352 . 0.965 no
C36 . S1 . 1.826(7) yes
C36 . F1 . 1.317(7) yes
C36 . F2 . 1.322(7) yes
C36 . F3 . 1.323(7) yes
Pd1 . Cl1 . 2.3789(13) yes
S1 . O1 . 1.411(4) yes
S1 . O2 . 1.404(5) yes
S1 . O3 . 1.454(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pd1 . C1 . N1 . 128.1(3) yes
Pd1 . C1 . N2 . 126.8(3) yes
N1 . C1 . N2 . 105.1(4) yes
C3 . C2 . C7 . 123.1(5) yes
C3 . C2 . N2 . 131.4(5) yes
C7 . C2 . N2 . 105.4(4) yes
C2 . C3 . C4 . 115.9(5) yes
C2 . C3 . H31 . 121.1 no
C4 . C3 . H31 . 123.0 no
C3 . C4 . C5 . 121.0(5) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 122.5(5) yes
C4 . C5 . H51 . 118.3 no
C6 . C5 . H51 . 119.2 no
C5 . C6 . C7 . 117.3(5) yes
C5 . C6 . H61 . 122.3 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . C2 . 120.2(5) yes
C6 . C7 . N1 . 133.6(5) yes
C2 . C7 . N1 . 106.1(4) yes
N1 . C8 . H81 . 110.3 no
N1 . C8 . H82 . 108.9 no
H81 . C8 . H82 . 108.0 no
N1 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.7 no
H82 . C8 . H83 . 110.4 no
C10 . C9 . C18 . 121.8(4) yes
C10 . C9 . N2 . 116.4(4) yes
C18 . C9 . N2 . 121.8(4) yes
C9 . C10 . C11 . 123.7(4) yes
C9 . C10 . C15 . 117.2(4) yes
C11 . C10 . C15 . 119.1(4) yes
C10 . C11 . C12 . 122.0(5) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 118.3 no
C11 . C12 . C13 . 119.3(5) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 120.2(4) yes
C12 . C13 . H131 . 119.2 no
C14 . C13 . H131 . 120.6 no
C13 . C14 . C15 . 121.4(5) yes
C13 . C14 . H141 . 120.5 no
C15 . C14 . H141 . 118.1 no
C14 . C15 . C10 . 118.0(5) yes
C14 . C15 . C16 . 122.3(5) yes
C10 . C15 . C16 . 119.7(4) yes
C15 . C16 . C17 . 121.3(5) yes
C15 . C16 . H161 . 119.0 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 121.1(5) yes
C16 . C17 . H171 . 120.0 no
C18 . C17 . H171 . 118.9 no
C17 . C18 . C9 . 118.8(4) yes
C17 . C18 . P1 . 115.8(4) yes
C9 . C18 . P1 . 125.3(4) yes
C20 . C19 . C24 . 119.5(5) yes
C20 . C19 . P1 . 120.1(4) yes
C24 . C19 . P1 . 120.4(4) yes
C19 . C20 . C21 . 120.1(5) yes
C19 . C20 . H201 . 120.4 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C22 . 120.4(5) yes
C20 . C21 . H211 . 119.5 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 119.6(5) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 120.6(5) yes
C22 . C23 . H231 . 118.6 no
C24 . C23 . H231 . 120.8 no
C19 . C24 . C23 . 119.7(5) yes
C19 . C24 . H241 . 121.3 no
C23 . C24 . H241 . 119.0 no
C26 . C25 . C30 . 119.4(5) yes
C26 . C25 . P1 . 120.9(4) yes
C30 . C25 . P1 . 119.5(4) yes
C25 . C26 . C27 . 120.2(5) yes
C25 . C26 . H261 . 119.5 no
C27 . C26 . H261 . 120.3 no
C26 . C27 . C28 . 120.0(4) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C29 . 120.2(5) yes
C27 . C28 . H281 . 119.0 no
C29 . C28 . H281 . 120.8 no
C28 . C29 . C30 . 121.3(5) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 118.5 no
C25 . C30 . C29 . 118.8(5) yes
C25 . C30 . H301 . 121.0 no
C29 . C30 . H301 . 120.1 no
P1 . C31 . H311 . 108.7 no
P1 . C31 . H312 . 109.2 no
H311 . C31 . H312 . 109.2 no
P1 . C31 . H313 . 109.3 no
H311 . C31 . H313 . 109.4 no
H312 . C31 . H313 . 111.0 no
C33 . C32 . Pd1 . 71.9(3) yes
C33 . C32 . H321 . 117.4 no
Pd1 . C32 . H321 . 118.8 no
C33 . C32 . H322 . 116.9 no
Pd1 . C32 . H322 . 116.4 no
H321 . C32 . H322 . 110.8 no
C32 . C33 . C34 . 119.1(6) yes
C32 . C33 . Pd1 . 69.3(3) yes
C34 . C33 . Pd1 . 72.8(3) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 120.5 no
Pd1 . C33 . H331 . 120.9 no
C33 . C34 . Pd1 . 70.0(3) yes
C33 . C34 . H341 . 120.0 no
Pd1 . C34 . H341 . 116.9 no
C33 . C34 . H342 . 118.0 no
Pd1 . C34 . H342 . 116.6 no
H341 . C34 . H342 . 110.3 no
Cl2 . C35 . Cl3 . 109.9(5) yes
Cl2 . C35 . H351 . 108.7 no
Cl3 . C35 . H351 . 109.9 no
Cl2 . C35 . H352 . 109.1 no
Cl3 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 109.7 no
S1 . C36 . F1 . 110.5(4) yes
S1 . C36 . F2 . 112.4(4) yes
F1 . C36 . F2 . 106.7(5) yes
S1 . C36 . F3 . 111.7(4) yes
F1 . C36 . F3 . 107.7(6) yes
F2 . C36 . F3 . 107.6(5) yes
C34 . Pd1 . C33 . 37.2(2) yes
C34 . Pd1 . C32 . 68.2(2) yes
C33 . Pd1 . C32 . 38.8(2) yes
C34 . Pd1 . C1 . 166.85(19) yes
C33 . Pd1 . C1 . 133.2(2) yes
C32 . Pd1 . C1 . 99.22(19) yes
C34 . Pd1 . Cl1 . 91.45(15) yes
C33 . Pd1 . Cl1 . 122.83(18) yes
C32 . Pd1 . Cl1 . 159.68(15) yes
C1 . Pd1 . Cl1 . 101.03(13) yes
C18 . P1 . C19 . 116.4(2) yes
C18 . P1 . C31 . 108.5(2) yes
C19 . P1 . C31 . 109.9(2) yes
C18 . P1 . C25 . 105.4(2) yes
C19 . P1 . C25 . 106.4(2) yes
C31 . P1 . C25 . 110.1(2) yes
C36 . S1 . O1 . 103.0(3) yes
C36 . S1 . O2 . 105.9(3) yes
O1 . S1 . O2 . 118.2(4) yes
C36 . S1 . O3 . 103.2(3) yes
O1 . S1 . O3 . 112.1(3) yes
O2 . S1 . O3 . 112.6(5) yes
C8 . N1 . C7 . 122.1(4) yes
C8 . N1 . C1 . 125.9(4) yes
C7 . N1 . C1 . 111.9(4) yes
C9 . N2 . C2 . 123.6(4) yes
C9 . N2 . C1 . 124.9(4) yes
C2 . N2 . C1 . 111.5(4) yes

data_CifYC190508
_database_code_depnum_ccdc_archive 'CCDC 726116'
_audit_creation_date             08-05-23
_audit_creation_method           CRYSTALS_ver_12.85

_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   12.4645(4)
_cell_length_b                   15.7229(4)
_cell_length_c                   20.4721(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4012.1(2)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C42 H41 F3 N3 O4 P1 Pd1 S1
# Dc = 1.45 Fooo = 1792.00 Mu = 6.14 M = 878.24
# Found Formula = C42 H39 F3 N3 O4 P1 Pd1 S1
# Dc = 1.45 FOOO = 1792.00 Mu = 6.13 M = 876.22

_chemical_formula_sum            'C42 H41 F3 N3 O4 P1 Pd1 S1'
_chemical_formula_moiety         'C41 H39 N3 P Pd, C F3 O3 S, (H2 O)'
_chemical_compound_source        ?
_chemical_formula_weight         878.24

_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2
_cell_measurement_theta_max      34
_cell_measurement_temperature    180

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.613

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device       'Bruker apex2'
_diffrn_measurement_device_type  Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            37731
_reflns_number_total             16125
_diffrn_reflns_av_R_equivalents  0.020
# Number of reflections with Friedels Law is 9072
# Number of reflections without Friedels Law is 16125
# Theoretical number of reflections is about 8847

_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         35.021
_diffrn_measured_fraction_theta_max 0.943

_diffrn_reflns_theta_full        33.270
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_reflns_limit_h_min              -19
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.45
_refine_diff_density_max         4.64

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         13663
_refine_ls_number_restraints     0
_refine_ls_number_parameters     505
_oxford_refine_ls_R_factor_ref   0.0363
_refine_ls_wR_factor_ref         0.0400
_refine_ls_goodness_of_fit_ref   1.0550
_refine_ls_shift/su_max          0.001727

# The values computed from all data
_oxford_reflns_number_all        16125
_refine_ls_R_factor_all          0.0441
_refine_ls_wR_factor_all         0.0445

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                14510
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_gt          0.0410

_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_abs_structure_details 'Flack (1983), 7053 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.01 0.140 0.655
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;

Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Pd1 Pd 0.757267(10) 0.370979(8) 0.202438(6) 0.0187 1.0000 Uani . . . . . . .
P1 P 0.68164(4) 0.50708(4) 0.31386(3) 0.0249 1.0000 Uani . . . . . . .
C1 C 0.83246(15) 0.47929(12) 0.19276(9) 0.0208 1.0000 Uani . . . . . . .
C2 C 0.93221(15) 0.59874(12) 0.20818(11) 0.0219 1.0000 Uani . . . . . . .
C3 C 0.99261(19) 0.66567(14) 0.23300(11) 0.0268 1.0000 Uani . . . . . . .
C4 C 1.0111(2) 0.73366(15) 0.19137(13) 0.0332 1.0000 Uani . . . . . . .
C5 C 0.9705(2) 0.73469(15) 0.12752(14) 0.0344 1.0000 Uani . . . . . . .
C6 C 0.9095(2) 0.66833(15) 0.10298(12) 0.0300 1.0000 Uani . . . . . . .
C7 C 0.89078(17) 0.60046(13) 0.14508(10) 0.0232 1.0000 Uani . . . . . . .
C8 C 0.7669(2) 0.50730(15) 0.07996(10) 0.0305 1.0000 Uani . . . . . . .
C9 C 0.90708(14) 0.49913(12) 0.30312(10) 0.0204 1.0000 Uani . . . . . . .
C10 C 1.01252(16) 0.48253(13) 0.32654(10) 0.0218 1.0000 Uani . . . . . . .
C11 C 1.10535(17) 0.48475(14) 0.28577(10) 0.0256 1.0000 Uani . . . . . . .
C12 C 1.20457(18) 0.46801(16) 0.31133(13) 0.0320 1.0000 Uani . . . . . . .
C13 C 1.2164(2) 0.44859(17) 0.37836(14) 0.0361 1.0000 Uani . . . . . . .
C14 C 1.1293(2) 0.44422(15) 0.41864(13) 0.0316 1.0000 Uani . . . . . . .
C15 C 1.02504(19) 0.46110(13) 0.39365(11) 0.0250 1.0000 Uani . . . . . . .
C16 C 0.9339(2) 0.45555(16) 0.43411(11) 0.0303 1.0000 Uani . . . . . . .
C17 C 0.8332(2) 0.47017(16) 0.40961(11) 0.0283 1.0000 Uani . . . . . . .
C18 C 0.81771(17) 0.49295(14) 0.34348(10) 0.0237 1.0000 Uani . . . . . . .
C19 C 0.60351(19) 0.52783(19) 0.38705(12) 0.0343 1.0000 Uani . . . . . . .
C20 C 0.6118(3) 0.60431(19) 0.42116(13) 0.0426 1.0000 Uani . . . . . . .
C21 C 0.5523(3) 0.6157(2) 0.47828(13) 0.0525 1.0000 Uani . . . . . . .
C22 C 0.4854(3) 0.5526(3) 0.50107(15) 0.0578 1.0000 Uani . . . . . . .
C23 C 0.4784(3) 0.4758(4) 0.46848(17) 0.0677 1.0000 Uani . . . . . . .
C24 C 0.5371(3) 0.4629(3) 0.41137(17) 0.0572 1.0000 Uani . . . . . . .
C25 C 0.67531(18) 0.60141(15) 0.26475(12) 0.0279 1.0000 Uani . . . . . . .
C26 C 0.6086(2) 0.60246(17) 0.20974(14) 0.0338 1.0000 Uani . . . . . . .
C27 C 0.6018(3) 0.6760(2) 0.17166(15) 0.0425 1.0000 Uani . . . . . . .
C28 C 0.6608(3) 0.7476(2) 0.18901(17) 0.0453 1.0000 Uani . . . . . . .
C29 C 0.7259(2) 0.74687(18) 0.24366(16) 0.0418 1.0000 Uani . . . . . . .
C30 C 0.7337(2) 0.67438(16) 0.28121(13) 0.0350 1.0000 Uani . . . . . . .
C31 C 0.63996(18) 0.41739(15) 0.27102(12) 0.0273 1.0000 Uani . . . . . . .
C32 C 0.7090(2) 0.19112(16) 0.24458(13) 0.0346 1.0000 Uani . . . . . . .
C33 C 0.55930(19) 0.25629(17) 0.19130(15) 0.0369 1.0000 Uani . . . . . . .
C34 C 0.71857(19) 0.21557(14) 0.12748(11) 0.0277 1.0000 Uani . . . . . . .
C35 C 0.6651(2) 0.25681(18) 0.06835(13) 0.0364 1.0000 Uani . . . . . . .
C36 C 0.87275(16) 0.31076(12) 0.15085(9) 0.0212 1.0000 Uani . . . . . . .
C37 C 0.98178(17) 0.32966(15) 0.14553(10) 0.0251 1.0000 Uani . . . . . . .
C38 C 1.05291(18) 0.27385(17) 0.11436(12) 0.0307 1.0000 Uani . . . . . . .
C39 C 1.0163(2) 0.19788(17) 0.08900(13) 0.0338 1.0000 Uani . . . . . . .
C40 C 0.9087(2) 0.17675(15) 0.09427(12) 0.0312 1.0000 Uani . . . . . . .
C41 C 0.83777(18) 0.23280(13) 0.12452(10) 0.0236 1.0000 Uani . . . . . . .
C42 C 0.6480(3) 0.9092(2) 0.42077(17) 0.0472 1.0000 Uani . . . . . . .
N1 N 0.83074(15) 0.52644(11) 0.13765(8) 0.0215 1.0000 Uani . . . . . . .
N2 N 0.89492(13) 0.52277(11) 0.23612(8) 0.0193 1.0000 Uani . . . . . . .
N3 N 0.67738(15) 0.25057(11) 0.19158(9) 0.0252 1.0000 Uani . . . . . . .
S1 S 0.66146(9) 0.99911(7) 0.36595(4) 0.0568 1.0000 Uani . . . . . . .
F1 F 0.6717(2) 0.83642(16) 0.39232(16) 0.0764 1.0000 Uani . . . . . . .
F2 F 0.5473(2) 0.9032(2) 0.44227(14) 0.0746 1.0000 Uani . . . . . . .
F3 F 0.7143(2) 0.91901(18) 0.47172(10) 0.0634 1.0000 Uani . . . . . . .
O1 O 0.6142(4) 1.06700(19) 0.4029(2) 0.0883 1.0000 Uani . . . . . . .
O2 O 0.6002(2) 0.9747(2) 0.30909(12) 0.0609 1.0000 Uani . . . . . . .
O3 O 0.7763(3) 1.0022(5) 0.35793(19) 0.1301 1.0000 Uani . . . . . . .
O4 O 0.7527(10) 0.2374(5) 0.4457(5) 0.1098 0.5000 Uani . . . . . . .
O5 O 0.6452(5) 0.2415(4) 0.4346(4) 0.0702 0.5000 Uani . . . . . . .
H31 H 1.0187 0.6653 0.2762 0.0329 1.0000 Uiso R . . . . . .
H41 H 1.0505 0.7779 0.2073 0.0407 1.0000 Uiso R . . . . . .
H51 H 0.9847 0.7816 0.1002 0.0429 1.0000 Uiso R . . . . . .
H61 H 0.8806 0.6671 0.0611 0.0362 1.0000 Uiso R . . . . . .
H81 H 0.7908 0.5401 0.0436 0.0489 1.0000 Uiso R . . . . . .
H82 H 0.7771 0.4493 0.0709 0.0489 1.0000 Uiso R . . . . . .
H83 H 0.6935 0.5162 0.0887 0.0482 1.0000 Uiso R . . . . . .
H111 H 1.0985 0.4965 0.2420 0.0308 1.0000 Uiso R . . . . . .
H121 H 1.2666 0.4702 0.2854 0.0388 1.0000 Uiso R . . . . . .
H131 H 1.2844 0.4384 0.3959 0.0422 1.0000 Uiso R . . . . . .
H141 H 1.1366 0.4307 0.4619 0.0388 1.0000 Uiso R . . . . . .
H161 H 0.9445 0.4414 0.4772 0.0364 1.0000 Uiso R . . . . . .
H171 H 0.7750 0.4667 0.4358 0.0336 1.0000 Uiso R . . . . . .
H201 H 0.6558 0.6482 0.4052 0.0526 1.0000 Uiso R . . . . . .
H211 H 0.5579 0.6648 0.5013 0.0655 1.0000 Uiso R . . . . . .
H221 H 0.4447 0.5608 0.5371 0.0698 1.0000 Uiso R . . . . . .
H231 H 0.4342 0.4336 0.4840 0.0783 1.0000 Uiso R . . . . . .
H241 H 0.5342 0.4120 0.3892 0.0684 1.0000 Uiso R . . . . . .
H261 H 0.5701 0.5543 0.1995 0.0425 1.0000 Uiso R . . . . . .
H271 H 0.5577 0.6792 0.1352 0.0521 1.0000 Uiso R . . . . . .
H281 H 0.6557 0.7959 0.1654 0.0565 1.0000 Uiso R . . . . . .
H291 H 0.7647 0.7929 0.2558 0.0502 1.0000 Uiso R . . . . . .
H301 H 0.7768 0.6740 0.3184 0.0432 1.0000 Uiso R . . . . . .
H311 H 0.5732 0.4310 0.2509 0.0334 1.0000 Uiso R . . . . . .
H313 H 0.6292 0.3729 0.3020 0.0342 1.0000 Uiso R . . . . . .
H321 H 0.7866 0.1860 0.2439 0.0510 1.0000 Uiso R . . . . . .
H322 H 0.6865 0.2179 0.2850 0.0507 1.0000 Uiso R . . . . . .
H323 H 0.6737 0.1370 0.2371 0.0506 1.0000 Uiso R . . . . . .
H331 H 0.5361 0.2953 0.1593 0.0547 1.0000 Uiso R . . . . . .
H332 H 0.5340 0.2727 0.2340 0.0546 1.0000 Uiso R . . . . . .
H333 H 0.5308 0.2018 0.1803 0.0547 1.0000 Uiso R . . . . . .
H341 H 0.7052 0.1539 0.1274 0.0339 1.0000 Uiso R . . . . . .
H351 H 0.5910 0.2412 0.0694 0.0556 1.0000 Uiso R . . . . . .
H352 H 0.6729 0.3189 0.0694 0.0547 1.0000 Uiso R . . . . . .
H353 H 0.6958 0.2350 0.0272 0.0551 1.0000 Uiso R . . . . . .
H371 H 1.0095 0.3805 0.1632 0.0303 1.0000 Uiso R . . . . . .
H381 H 1.1265 0.2866 0.1107 0.0378 1.0000 Uiso R . . . . . .
H391 H 1.0652 0.1602 0.0691 0.0430 1.0000 Uiso R . . . . . .
H401 H 0.8834 0.1248 0.0787 0.0387 1.0000 Uiso R . . . . . .
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
Pd1 0.01806(5) 0.02002(5) 0.01806(5) -0.00279(4) 0.00061(5) -0.00077(5)
P1 0.0213(2) 0.0299(2) 0.0236(2) -0.00814(19) 0.00293(16) 0.00171(18)
C1 0.0212(7) 0.0216(7) 0.0196(8) -0.0040(6) 0.0002(6) 0.0015(6)
C2 0.0249(7) 0.0206(7) 0.0202(8) -0.0020(7) 0.0015(7) -0.0018(6)
C3 0.0305(10) 0.0265(9) 0.0234(9) -0.0034(7) -0.0017(7) -0.0064(7)
C4 0.0401(11) 0.0256(9) 0.0341(12) -0.0013(8) -0.0009(9) -0.0105(8)
C5 0.0421(13) 0.0243(10) 0.0369(12) 0.0044(8) 0.0028(10) -0.0043(9)
C6 0.0362(11) 0.0266(10) 0.0271(10) 0.0028(8) -0.0022(8) -0.0023(8)
C7 0.0259(8) 0.0220(8) 0.0218(8) -0.0021(6) 0.0000(6) -0.0005(6)
C8 0.0372(11) 0.0334(9) 0.0209(8) -0.0035(7) -0.0073(8) -0.0027(8)
C9 0.0209(7) 0.0217(7) 0.0185(7) -0.0028(6) -0.0002(6) -0.0003(5)
C10 0.0235(8) 0.0216(8) 0.0204(8) -0.0032(6) -0.0012(6) -0.0011(6)
C11 0.0248(8) 0.0269(9) 0.0252(9) -0.0024(7) -0.0018(6) 0.0005(7)
C12 0.0225(8) 0.0350(11) 0.0383(12) -0.0013(9) -0.0008(8) 0.0020(7)
C13 0.0298(11) 0.0381(12) 0.0403(13) -0.0008(10) -0.0112(9) 0.0031(8)
C14 0.0349(11) 0.0298(10) 0.0302(11) 0.0026(8) -0.0108(9) 0.0023(8)
C15 0.0319(10) 0.0204(8) 0.0227(8) -0.0004(7) -0.0037(7) -0.0003(7)
C16 0.0403(12) 0.0290(10) 0.0215(9) 0.0020(8) -0.0014(8) 0.0018(8)
C17 0.0322(10) 0.0323(10) 0.0203(8) -0.0003(7) 0.0045(7) -0.0005(8)
C18 0.0250(8) 0.0260(9) 0.0200(8) -0.0033(7) 0.0028(7) 0.0006(7)
C19 0.0247(9) 0.0520(14) 0.0260(10) -0.0114(9) 0.0028(7) 0.0069(9)
C20 0.0615(17) 0.0402(13) 0.0262(11) -0.0035(9) 0.0020(11) 0.0247(12)
C21 0.071(2) 0.062(2) 0.0249(11) -0.0101(12) -0.0018(12) 0.0419(17)
C22 0.0335(13) 0.114(3) 0.0264(12) -0.0189(16) 0.0028(10) 0.0209(17)
C23 0.0315(14) 0.133(4) 0.0384(15) -0.028(2) 0.0145(12) -0.0252(19)
C24 0.0393(15) 0.091(3) 0.0411(16) -0.0300(17) 0.0187(12) -0.0266(16)
C25 0.0256(9) 0.0275(9) 0.0307(10) -0.0070(8) -0.0001(8) 0.0045(7)
C26 0.0328(10) 0.0347(10) 0.0338(12) -0.0059(9) -0.0034(9) 0.0046(8)
C27 0.0413(14) 0.0476(15) 0.0387(14) 0.0026(11) -0.0041(11) 0.0066(11)
C28 0.0435(14) 0.0390(13) 0.0535(18) 0.0062(12) 0.0085(12) 0.0056(11)
C29 0.0358(13) 0.0335(11) 0.0561(16) -0.0048(11) 0.0034(11) 0.0004(9)
C30 0.0310(11) 0.0323(9) 0.0416(12) -0.0103(8) -0.0025(9) -0.0005(8)
C31 0.0242(9) 0.0294(10) 0.0282(10) -0.0064(8) 0.0064(7) -0.0013(7)
C32 0.0378(12) 0.0311(11) 0.0348(12) 0.0078(9) 0.0048(9) -0.0010(9)
C33 0.0240(9) 0.0382(12) 0.0483(16) -0.0035(11) -0.0006(9) -0.0083(8)
C34 0.0340(10) 0.0212(8) 0.0280(9) -0.0040(7) -0.0023(7) -0.0045(7)
C35 0.0389(13) 0.0373(12) 0.0331(12) -0.0027(9) -0.0132(10) -0.0042(10)
C36 0.0225(8) 0.0225(8) 0.0186(7) 0.0009(6) -0.0003(6) 0.0024(6)
C37 0.0227(8) 0.0310(9) 0.0217(9) 0.0035(7) 0.0004(6) 0.0020(7)
C38 0.0249(9) 0.0403(12) 0.0269(10) 0.0084(9) 0.0049(7) 0.0114(8)
C39 0.0376(12) 0.0338(11) 0.0300(11) 0.0043(9) 0.0083(9) 0.0170(9)
C40 0.0439(12) 0.0253(9) 0.0245(10) -0.0024(7) 0.0016(8) 0.0097(8)
C41 0.0285(9) 0.0203(8) 0.0220(8) -0.0011(6) 0.0005(7) 0.0045(7)
C42 0.0513(17) 0.0462(16) 0.0440(16) -0.0006(13) -0.0042(13) 0.0042(13)
N1 0.0251(7) 0.0226(7) 0.0168(6) -0.0015(5) -0.0021(6) 0.0002(6)
N2 0.0208(7) 0.0210(7) 0.0160(6) -0.0025(5) 0.0000(5) -0.0018(5)
N3 0.0240(7) 0.0232(7) 0.0285(9) 0.0018(6) 0.0011(6) -0.0029(6)
S1 0.0687(6) 0.0629(5) 0.0387(4) 0.0130(4) -0.0041(4) -0.0092(4)
F1 0.0856(19) 0.0489(12) 0.095(2) -0.0163(13) -0.0184(16) 0.0190(12)
F2 0.0581(14) 0.0915(19) 0.0743(16) 0.0099(14) 0.0163(12) -0.0185(13)
F3 0.0635(14) 0.0872(16) 0.0396(10) 0.0080(10) -0.0153(9) 0.0064(11)
O1 0.144(4) 0.0423(14) 0.079(2) -0.0042(15) -0.026(2) 0.0133(18)
O2 0.0534(14) 0.094(2) 0.0349(11) 0.0039(12) -0.0069(9) 0.0160(14)
O3 0.057(2) 0.268(7) 0.066(2) 0.022(3) 0.0051(16) -0.064(3)
O4 0.116(7) 0.068(4) 0.146(8) -0.012(4) 0.016(7) -0.029(5)
O5 0.050(3) 0.072(4) 0.088(5) -0.028(3) 0.003(3) 0.005(3)

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . C1 . 1.954(2) yes
Pd1 . C31 . 2.155(2) yes
Pd1 . C36 . 2.021(2) yes
Pd1 . N3 . 2.1506(17) yes
P1 . C18 . 1.815(2) yes
P1 . C19 . 1.816(2) yes
P1 . C25 . 1.794(3) yes
P1 . C31 . 1.740(2) yes
C1 . N1 . 1.350(3) yes
C1 . N2 . 1.364(2) yes
C2 . C3 . 1.390(3) yes
C2 . C7 . 1.391(3) yes
C2 . N2 . 1.404(3) yes
C3 . C4 . 1.386(3) yes
C3 . H31 . 0.941 no
C4 . C5 . 1.402(4) yes
C4 . H41 . 0.912 no
C5 . C6 . 1.385(3) yes
C5 . H51 . 0.943 no
C6 . C7 . 1.391(3) yes
C6 . H61 . 0.930 no
C7 . N1 . 1.392(3) yes
C8 . N1 . 1.455(3) yes
C8 . H81 . 0.954 no
C8 . H82 . 0.939 no
C8 . H83 . 0.943 no
C9 . C10 . 1.423(3) yes
C9 . C18 . 1.390(3) yes
C9 . N2 . 1.429(3) yes
C10 . C11 . 1.427(3) yes
C10 . C15 . 1.423(3) yes
C11 . C12 . 1.368(3) yes
C11 . H111 . 0.918 no
C12 . C13 . 1.414(4) yes
C12 . H121 . 0.939 no
C13 . C14 . 1.366(4) yes
C13 . H131 . 0.934 no
C14 . C15 . 1.421(3) yes
C14 . H141 . 0.915 no
C15 . C16 . 1.409(4) yes
C16 . C17 . 1.371(4) yes
C16 . H161 . 0.920 no
C17 . C18 . 1.414(3) yes
C17 . H171 . 0.903 no
C19 . C20 . 1.394(4) yes
C19 . C24 . 1.405(5) yes
C20 . C21 . 1.397(4) yes
C20 . H201 . 0.940 no
C21 . C22 . 1.376(6) yes
C21 . H211 . 0.907 no
C22 . C23 . 1.383(6) yes
C22 . H221 . 0.904 no
C23 . C24 . 1.394(4) yes
C23 . H231 . 0.920 no
C24 . H241 . 0.920 no
C25 . C26 . 1.400(3) yes
C25 . C30 . 1.400(3) yes
C26 . C27 . 1.397(4) yes
C26 . H261 . 0.921 no
C27 . C28 . 1.390(5) yes
C27 . H271 . 0.928 no
C28 . C29 . 1.382(5) yes
C28 . H281 . 0.903 no
C29 . C30 . 1.378(4) yes
C29 . H291 . 0.905 no
C30 . H301 . 0.931 no
C31 . H311 . 0.953 no
C31 . H313 . 0.954 no
C32 . N3 . 1.485(3) yes
C32 . H321 . 0.970 no
C32 . H322 . 0.970 no
C32 . H323 . 0.970 no
C33 . N3 . 1.475(3) yes
C33 . H331 . 0.943 no
C33 . H332 . 0.964 no
C33 . H333 . 0.955 no
C34 . C35 . 1.526(4) yes
C34 . C41 . 1.512(3) yes
C34 . N3 . 1.513(3) yes
C34 . H341 . 0.983 no
C35 . H351 . 0.956 no
C35 . H352 . 0.982 no
C35 . H353 . 0.986 no
C36 . C37 . 1.395(3) yes
C36 . C41 . 1.408(3) yes
C37 . C38 . 1.401(3) yes
C37 . H371 . 0.942 no
C38 . C39 . 1.380(4) yes
C38 . H381 . 0.942 no
C39 . C40 . 1.386(4) yes
C39 . H391 . 0.942 no
C40 . C41 . 1.394(3) yes
C40 . H401 . 0.933 no
C42 . S1 . 1.813(4) yes
C42 . F1 . 1.317(4) yes
C42 . F2 . 1.334(4) yes
C42 . F3 . 1.339(4) yes
S1 . O1 . 1.435(4) yes
S1 . O2 . 1.444(3) yes
S1 . O3 . 1.442(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Pd1 . C31 . 95.53(8) yes
C1 . Pd1 . C36 . 90.78(8) yes
C31 . Pd1 . C36 . 169.32(9) yes
C1 . Pd1 . N3 . 168.20(7) yes
C31 . Pd1 . N3 . 92.94(8) yes
C36 . Pd1 . N3 . 82.14(8) yes
C18 . P1 . C19 . 104.32(10) yes
C18 . P1 . C25 . 109.25(10) yes
C19 . P1 . C25 . 106.87(12) yes
C18 . P1 . C31 . 110.38(11) yes
C19 . P1 . C31 . 113.66(12) yes
C25 . P1 . C31 . 111.99(11) yes
Pd1 . C1 . N1 . 123.76(14) yes
Pd1 . C1 . N2 . 130.13(14) yes
N1 . C1 . N2 . 106.11(17) yes
C3 . C2 . C7 . 121.7(2) yes
C3 . C2 . N2 . 132.4(2) yes
C7 . C2 . N2 . 105.78(17) yes
C2 . C3 . C4 . 116.7(2) yes
C2 . C3 . H31 . 121.7 no
C4 . C3 . H31 . 121.6 no
C3 . C4 . C5 . 121.5(2) yes
C3 . C4 . H41 . 117.3 no
C5 . C4 . H41 . 121.2 no
C4 . C5 . C6 . 121.8(2) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 118.5 no
C5 . C6 . C7 . 116.4(2) yes
C5 . C6 . H61 . 124.2 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C2 . 121.85(19) yes
C6 . C7 . N1 . 131.6(2) yes
C2 . C7 . N1 . 106.55(17) yes
N1 . C8 . H81 . 110.6 no
N1 . C8 . H82 . 106.6 no
H81 . C8 . H82 . 109.2 no
N1 . C8 . H83 . 110.2 no
H81 . C8 . H83 . 111.8 no
H82 . C8 . H83 . 108.3 no
C10 . C9 . C18 . 121.79(19) yes
C10 . C9 . N2 . 117.97(16) yes
C18 . C9 . N2 . 120.24(17) yes
C9 . C10 . C11 . 123.18(18) yes
C9 . C10 . C15 . 118.03(19) yes
C11 . C10 . C15 . 118.78(19) yes
C10 . C11 . C12 . 120.3(2) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 119.7 no
C11 . C12 . C13 . 120.5(2) yes
C11 . C12 . H121 . 121.4 no
C13 . C12 . H121 . 118.1 no
C12 . C13 . C14 . 120.9(2) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 118.7 no
C13 . C14 . C15 . 120.0(2) yes
C13 . C14 . H141 . 121.1 no
C15 . C14 . H141 . 118.9 no
C10 . C15 . C14 . 119.5(2) yes
C10 . C15 . C16 . 119.6(2) yes
C14 . C15 . C16 . 120.9(2) yes
C15 . C16 . C17 . 120.9(2) yes
C15 . C16 . H161 . 117.5 no
C17 . C16 . H161 . 121.6 no
C16 . C17 . C18 . 121.2(2) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 118.2 no
P1 . C18 . C17 . 118.60(17) yes
P1 . C18 . C9 . 122.79(16) yes
C17 . C18 . C9 . 118.5(2) yes
P1 . C19 . C20 . 121.9(2) yes
P1 . C19 . C24 . 118.5(2) yes
C20 . C19 . C24 . 119.5(3) yes
C19 . C20 . C21 . 119.3(3) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 120.5 no
C20 . C21 . C22 . 120.9(3) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 119.0 no
C21 . C22 . C23 . 120.3(3) yes
C21 . C22 . H221 . 120.9 no
C23 . C22 . H221 . 118.8 no
C22 . C23 . C24 . 119.9(4) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.0 no
C19 . C24 . C23 . 120.1(4) yes
C19 . C24 . H241 . 118.7 no
C23 . C24 . H241 . 121.3 no
P1 . C25 . C26 . 119.13(19) yes
P1 . C25 . C30 . 121.32(19) yes
C26 . C25 . C30 . 119.5(2) yes
C25 . C26 . C27 . 119.6(3) yes
C25 . C26 . H261 . 118.9 no
C27 . C26 . H261 . 121.5 no
C26 . C27 . C28 . 119.7(3) yes
C26 . C27 . H271 . 121.9 no
C28 . C27 . H271 . 118.4 no
C27 . C28 . C29 . 120.7(3) yes
C27 . C28 . H281 . 120.5 no
C29 . C28 . H281 . 118.8 no
C28 . C29 . C30 . 120.0(3) yes
C28 . C29 . H291 . 122.0 no
C30 . C29 . H291 . 118.0 no
C25 . C30 . C29 . 120.4(3) yes
C25 . C30 . H301 . 119.4 no
C29 . C30 . H301 . 120.2 no
P1 . C31 . Pd1 . 113.60(11) yes
P1 . C31 . H311 . 107.2 no
Pd1 . C31 . H311 . 112.8 no
P1 . C31 . H313 . 107.5 no
Pd1 . C31 . H313 . 106.3 no
H311 . C31 . H313 . 109.3 no
N3 . C32 . H321 . 107.8 no
N3 . C32 . H322 . 105.9 no
H321 . C32 . H322 . 109.6 no
N3 . C32 . H323 . 108.5 no
H321 . C32 . H323 . 112.1 no
H322 . C32 . H323 . 112.6 no
N3 . C33 . H331 . 110.4 no
N3 . C33 . H332 . 109.8 no
H331 . C33 . H332 . 110.9 no
N3 . C33 . H333 . 108.5 no
H331 . C33 . H333 . 107.8 no
H332 . C33 . H333 . 109.4 no
C35 . C34 . C41 . 108.7(2) yes
C35 . C34 . N3 . 112.7(2) yes
C41 . C34 . N3 . 107.64(17) yes
C35 . C34 . H341 . 110.1 no
C41 . C34 . H341 . 110.1 no
N3 . C34 . H341 . 107.6 no
C34 . C35 . H351 . 107.2 no
C34 . C35 . H352 . 111.2 no
H351 . C35 . H352 . 110.5 no
C34 . C35 . H353 . 111.1 no
H351 . C35 . H353 . 107.7 no
H352 . C35 . H353 . 109.0 no
Pd1 . C36 . C37 . 129.39(16) yes
Pd1 . C36 . C41 . 112.79(15) yes
C37 . C36 . C41 . 117.20(19) yes
C36 . C37 . C38 . 121.2(2) yes
C36 . C37 . H371 . 120.5 no
C38 . C37 . H371 . 118.3 no
C37 . C38 . C39 . 120.3(2) yes
C37 . C38 . H381 . 121.3 no
C39 . C38 . H381 . 118.4 no
C38 . C39 . C40 . 119.9(2) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 120.6 no
C39 . C40 . C41 . 119.8(2) yes
C39 . C40 . H401 . 120.8 no
C41 . C40 . H401 . 119.4 no
C34 . C41 . C36 . 116.43(18) yes
C34 . C41 . C40 . 121.9(2) yes
C36 . C41 . C40 . 121.6(2) yes
S1 . C42 . F1 . 112.5(3) yes
S1 . C42 . F2 . 110.2(3) yes
F1 . C42 . F2 . 107.2(3) yes
S1 . C42 . F3 . 109.6(3) yes
F1 . C42 . F3 . 107.8(3) yes
F2 . C42 . F3 . 109.4(3) yes
C8 . N1 . C7 . 123.75(18) yes
C8 . N1 . C1 . 124.97(18) yes
C7 . N1 . C1 . 111.05(16) yes
C9 . N2 . C2 . 125.26(16) yes
C9 . N2 . C1 . 123.68(16) yes
C2 . N2 . C1 . 110.50(17) yes
C34 . N3 . C32 . 108.35(18) yes
C34 . N3 . C33 . 110.95(19) yes
C32 . N3 . C33 . 107.81(19) yes
C34 . N3 . Pd1 . 104.64(12) yes
C32 . N3 . Pd1 . 110.84(15) yes
C33 . N3 . Pd1 . 114.13(15) yes
C42 . S1 . O1 . 102.5(2) yes
C42 . S1 . O2 . 104.07(18) yes
O1 . S1 . O2 . 113.9(2) yes
C42 . S1 . O3 . 100.9(3) yes
O1 . S1 . O3 . 116.3(3) yes
O2 . S1 . O3 . 116.2(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O3 3_745 137 0.92 2.57 3.302(4) yes
C12 . H121 . O2 3_745 165 0.94 2.55 3.466(4) yes
C26 . H261 . O2 3_645 152 0.92 2.47 3.309(4) yes
C31 . H311 . O2 3_645 176 0.95 2.58 3.530(4) yes

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

data_CIFyc230309
_database_code_depnum_ccdc_archive 'CCDC 726117'
_audit_creation_date             09-03-27
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'yc230309_0m in P2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   12.6431(4)
_cell_length_b                   12.0659(4)
_cell_length_c                   22.2303(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.664(2)
_cell_angle_gamma                90
_cell_volume                     3389.8(2)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

_chemical_formula_sum            'C33 H29 Cl6 N2 P1 Pd1'
_chemical_formula_moiety         'C31 H25 Cl2 N2 P Pd, 2(C H2 Cl2)'
_chemical_compound_source        ?
_chemical_formula_weight         803.70

_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.15

_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    1.094

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            42948
_reflns_number_total             15846
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections with Friedels Law is 8508
# Number of reflections without Friedels Law is 15846
# Theoretical number of reflections is about 8135

_diffrn_reflns_theta_min         0.916
_diffrn_reflns_theta_max         27.938
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.938
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.67
_refine_diff_density_max         2.68

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         11755
_refine_ls_number_restraints     4
_refine_ls_number_parameters     746
_oxford_refine_ls_R_factor_ref   0.0588
_refine_ls_wR_factor_ref         0.0639
_refine_ls_goodness_of_fit_ref   1.0872
_refine_ls_shift/su_max          0.000572

# The values computed from all data
_oxford_reflns_number_all        15791
_refine_ls_R_factor_all          0.0792
_refine_ls_wR_factor_all         0.0848

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                12852
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_gt          0.0669

_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_abs_structure_details 'Flack (1983), 7338 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.25 0.226 0.588
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Pd1 Pd 0.71616(4) 0.84523(7) 0.02948(2) 0.0182 1.0000 Uani . . . . . . .
P1 P 0.87322(15) 0.91581(16) -0.08079(8) 0.0186 1.0000 Uani . . . . . . .
C1 C 0.6467(5) 0.8285(5) -0.0495(3) 0.0161 1.0000 Uani . . . . . . .
C2 C 0.6120(5) 0.7768(5) -0.1464(3) 0.0207 1.0000 Uani . . . . . . .
C3 C 0.6181(6) 0.7386(6) -0.2048(3) 0.0295 1.0000 Uani . . . . . . .
C4 C 0.5367(6) 0.7728(7) -0.2443(3) 0.0328 1.0000 Uani . . . . . . .
C5 C 0.4558(7) 0.8417(8) -0.2265(4) 0.0360 1.0000 Uani . . . . . . .
C6 C 0.4512(6) 0.8813(7) -0.1685(4) 0.0320 1.0000 Uani . . . . . . .
C7 C 0.5329(6) 0.8467(7) -0.1281(4) 0.0263 1.0000 Uani . . . . . . .
C8 C 0.4904(6) 0.9486(7) -0.0331(3) 0.0292 1.0000 Uani . . . . . . .
C9 C 0.7824(5) 0.7090(6) -0.0976(3) 0.0209 1.0000 Uani . . . . . . .
C10 C 0.7805(5) 0.5914(5) -0.1025(3) 0.0203 1.0000 Uani . . . . . . .
C11 C 0.6853(6) 0.5276(6) -0.1006(3) 0.0261 1.0000 Uani . . . . . . .
C12 C 0.6895(6) 0.4154(6) -0.1043(3) 0.0312 1.0000 Uani . . . . . . .
C13 C 0.7857(7) 0.3619(7) -0.1089(4) 0.0356 1.0000 Uani . . . . . . .
C14 C 0.8812(6) 0.4183(6) -0.1103(3) 0.0297 1.0000 Uani . . . . . . .
C15 C 0.8776(5) 0.5359(5) -0.1055(3) 0.0206 1.0000 Uani . . . . . . .
C16 C 0.9741(6) 0.5983(6) -0.1050(3) 0.0255 1.0000 Uani . . . . . . .
C17 C 0.9717(6) 0.7105(7) -0.0992(4) 0.0234 1.0000 Uani . . . . . . .
C18 C 0.8755(6) 0.7681(6) -0.0951(3) 0.0195 1.0000 Uani . . . . . . .
C19 C 1.0018(5) 0.9697(6) -0.0914(3) 0.0213 1.0000 Uani . . . . . . .
C20 C 1.0833(6) 0.9475(8) -0.0486(4) 0.0363 1.0000 Uani . . . . . . .
C21 C 1.1831(6) 0.9938(8) -0.0543(4) 0.0425 1.0000 Uani . . . . . . .
C22 C 1.2049(7) 1.0617(7) -0.1022(5) 0.0494 1.0000 Uani . . . . . . .
C23 C 1.1245(8) 1.0838(8) -0.1451(5) 0.0483 1.0000 Uani . . . . . . .
C24 C 1.0255(7) 1.0394(7) -0.1394(4) 0.0385 1.0000 Uani . . . . . . .
C25 C 0.7844(5) 0.9800(5) -0.1344(3) 0.0190 1.0000 Uani . . . . . . .
C26 C 0.7915(6) 0.9511(6) -0.1958(3) 0.0258 1.0000 Uani . . . . . . .
C27 C 0.7247(6) 1.0016(6) -0.2369(3) 0.0286 1.0000 Uani . . . . . . .
C28 C 0.6526(6) 1.0771(7) -0.2199(4) 0.0329 1.0000 Uani . . . . . . .
C29 C 0.6442(6) 1.1078(6) -0.1599(4) 0.0330 1.0000 Uani . . . . . . .
C30 C 0.7114(6) 1.0599(6) -0.1172(3) 0.0245 1.0000 Uani . . . . . . .
C31 C 0.8370(6) 0.9354(6) -0.0053(3) 0.0251 1.0000 Uani . . . . . . .
N1 N 0.5554(4) 0.8766(5) -0.0695(3) 0.0231 1.0000 Uani . . . . . . .
N2 N 0.6828(4) 0.7665(5) -0.0961(2) 0.0187 1.0000 Uani . . . . . . .
Cl1 Cl 0.57322(14) 0.74546(16) 0.07113(8) 0.0280 1.0000 Uani . . . . . . .
Cl2 Cl 0.81033(15) 0.86824(18) 0.12303(8) 0.0293 1.0000 Uani . . . . . . .
Pd2 Pd 0.78661(4) 0.37482(7) 0.47327(2) 0.0187 1.0000 Uani . . . . . . .
P2 P 0.63490(16) 0.44728(18) 0.58478(9) 0.0212 1.0000 Uani . . . . . . .
C51 C 0.8587(6) 0.3537(6) 0.5510(3) 0.0193 1.0000 Uani . . . . . . .
C52 C 0.8912(5) 0.2945(5) 0.6478(3) 0.0174 1.0000 Uani . . . . . . .
C53 C 0.8874(6) 0.2491(6) 0.7049(3) 0.0246 1.0000 Uani . . . . . . .
C54 C 0.9697(7) 0.2798(7) 0.7446(3) 0.0371 1.0000 Uani . . . . . . .
C55 C 1.0480(7) 0.3519(9) 0.7297(4) 0.0365 1.0000 Uani . . . . . . .
C56 C 1.0521(6) 0.3981(7) 0.6716(4) 0.0319 1.0000 Uani . . . . . . .
C57 C 0.9712(6) 0.3664(6) 0.6316(3) 0.0188 1.0000 Uani . . . . . . .
C58 C 1.0207(7) 0.4703(6) 0.5381(4) 0.0329 1.0000 Uani . . . . . . .
C59 C 0.7212(5) 0.2368(5) 0.5977(3) 0.0204 1.0000 Uani . . . . . . .
C60 C 0.7177(5) 0.1179(5) 0.6006(3) 0.0193 1.0000 Uani . . . . . . .
C61 C 0.8101(6) 0.0501(5) 0.5966(3) 0.0225 1.0000 Uani . . . . . . .
C62 C 0.8001(6) -0.0621(6) 0.5964(4) 0.0309 1.0000 Uani . . . . . . .
C63 C 0.7009(7) -0.1145(7) 0.6021(4) 0.0307 1.0000 Uani . . . . . . .
C64 C 0.6126(6) -0.0513(6) 0.6068(3) 0.0286 1.0000 Uani . . . . . . .
C65 C 0.6184(6) 0.0669(6) 0.6057(3) 0.0258 1.0000 Uani . . . . . . .
C66 C 0.5255(6) 0.1328(6) 0.6082(3) 0.0261 1.0000 Uani . . . . . . .
C67 C 0.5326(7) 0.2457(7) 0.6021(4) 0.0324 1.0000 Uani . . . . . . .
C68 C 0.6298(6) 0.2987(6) 0.5984(3) 0.0205 1.0000 Uani . . . . . . .
C69 C 0.5049(6) 0.5060(6) 0.5999(4) 0.0235 1.0000 Uani . . . . . . .
C70 C 0.4359(7) 0.5224(11) 0.5532(4) 0.0610 1.0000 Uani . . . . . . .
C71 C 0.3342(8) 0.5669(11) 0.5628(5) 0.0659 1.0000 Uani . . . . . . .
C72 C 0.3095(6) 0.6001(7) 0.6193(4) 0.0393 1.0000 Uani . . . . . . .
C73 C 0.3794(7) 0.5814(8) 0.6657(4) 0.0456 1.0000 Uani . . . . . . .
C74 C 0.4792(6) 0.5366(8) 0.6562(4) 0.0416 1.0000 Uani . . . . . . .
C75 C 0.7285(5) 0.5086(5) 0.6372(3) 0.0213 1.0000 Uani . . . . . . .
C76 C 0.7958(6) 0.5918(6) 0.6211(4) 0.0310 1.0000 Uani . . . . . . .
C77 C 0.8652(7) 0.6398(7) 0.6632(4) 0.0383 1.0000 Uani . . . . . . .
C78 C 0.8650(7) 0.6018(7) 0.7228(4) 0.0362 1.0000 Uani . . . . . . .
C79 C 0.7987(6) 0.5193(7) 0.7396(3) 0.0303 1.0000 Uani . . . . . . .
C80 C 0.7305(6) 0.4715(6) 0.6974(3) 0.0254 1.0000 Uani . . . . . . .
C81 C 0.6697(7) 0.4699(7) 0.5092(3) 0.0303 1.0000 Uani . . . . . . .
N51 N 0.9490(4) 0.3982(5) 0.5721(2) 0.0203 1.0000 Uani . . . . . . .
N52 N 0.8214(4) 0.2904(5) 0.5981(2) 0.0204 1.0000 Uani . . . . . . .
Cl3 Cl 0.69152(15) 0.40309(18) 0.38053(8) 0.0282 1.0000 Uani . . . . . . .
Cl4 Cl 0.92187(14) 0.26865(16) 0.42909(8) 0.0282 1.0000 Uani . . . . . . .
C82 C 0.8149(10) 0.6747(9) 0.3913(5) 0.0608 1.0000 Uani . . . . . . .
C83 C 0.6325(9) 0.7887(12) 0.2302(6) 0.0666 1.0000 Uani . . . . . . .
Cl5 Cl 0.9075(2) 0.6703(3) 0.45189(14) 0.0669 1.0000 Uani . . . . . . .
Cl6 Cl 0.7361(2) 0.7927(3) 0.3973(3) 0.1042 1.0000 Uani . . . . . . .
Cl7 Cl 0.6476(3) 0.6440(3) 0.25432(16) 0.0805 1.0000 Uani . . . . . . .
Cl8 Cl 0.5020(3) 0.8291(3) 0.23087(15) 0.0700 1.0000 Uani . . . . . . .
Cl9 Cl 0.9793(4) 0.4894(4) 0.2991(2) 0.1139(15) 1.0000 Uiso . . . . . . .
Cl10 Cl 0.9254(5) 0.2943(5) 0.2316(3) 0.1355(19) 1.0000 Uiso . . . . . . .
Cl11 Cl 0.5961(4) 0.0696(4) 0.1475(2) 0.1155(15) 1.0000 Uiso D . . . . . .
Cl12 Cl 0.6551(5) 0.1835(5) 0.0461(3) 0.1379(19) 1.0000 Uiso D . . . . . .
C84 C 0.8815(10) 0.3876(11) 0.2825(6) 0.063(3) 1.0000 Uiso . . . . . . .
C85 C 0.7015(12) 0.1345(15) 0.1185(7) 0.104(5) 1.0000 Uiso D . . . . . .
H31 H 0.6732 0.6936 -0.2167 0.0359 1.0000 Uiso R . . . . . .
H41 H 0.5362 0.7474 -0.2834 0.0379 1.0000 Uiso R . . . . . .
H51 H 0.4041 0.8629 -0.2545 0.0461 1.0000 Uiso R . . . . . .
H61 H 0.3971 0.9278 -0.1563 0.0381 1.0000 Uiso R . . . . . .
H83 H 0.4649 1.0082 -0.0584 0.0460 1.0000 Uiso R . . . . . .
H82 H 0.5324 0.9787 -0.0002 0.0463 1.0000 Uiso R . . . . . .
H81 H 0.4315 0.9081 -0.0179 0.0462 1.0000 Uiso R . . . . . .
H111 H 0.6206 0.5632 -0.0969 0.0321 1.0000 Uiso R . . . . . .
H121 H 0.6267 0.3739 -0.1038 0.0402 1.0000 Uiso R . . . . . .
H131 H 0.7867 0.2850 -0.1110 0.0411 1.0000 Uiso R . . . . . .
H141 H 0.9452 0.3807 -0.1142 0.0381 1.0000 Uiso R . . . . . .
H161 H 1.0389 0.5624 -0.1091 0.0301 1.0000 Uiso R . . . . . .
H171 H 1.0344 0.7497 -0.0973 0.0270 1.0000 Uiso R . . . . . .
H201 H 1.0702 0.9014 -0.0159 0.0442 1.0000 Uiso R . . . . . .
H211 H 1.2377 0.9793 -0.0260 0.0498 1.0000 Uiso R . . . . . .
H221 H 1.2710 1.0926 -0.1052 0.0571 1.0000 Uiso R . . . . . .
H231 H 1.1384 1.1286 -0.1779 0.0560 1.0000 Uiso R . . . . . .
H241 H 0.9728 1.0539 -0.1684 0.0459 1.0000 Uiso R . . . . . .
H261 H 0.8425 0.8997 -0.2082 0.0321 1.0000 Uiso R . . . . . .
H271 H 0.7281 0.9838 -0.2773 0.0341 1.0000 Uiso R . . . . . .
H281 H 0.6077 1.1093 -0.2485 0.0390 1.0000 Uiso R . . . . . .
H291 H 0.5938 1.1598 -0.1487 0.0390 1.0000 Uiso R . . . . . .
H301 H 0.7082 1.0803 -0.0770 0.0321 1.0000 Uiso R . . . . . .
H531 H 0.8336 0.2018 0.7159 0.0308 1.0000 Uiso R . . . . . .
H541 H 0.9705 0.2487 0.7829 0.0431 1.0000 Uiso R . . . . . .
H551 H 1.0993 0.3713 0.7588 0.0448 1.0000 Uiso R . . . . . .
H561 H 1.1051 0.4461 0.6597 0.0403 1.0000 Uiso R . . . . . .
H581 H 1.0256 0.5424 0.5566 0.0510 1.0000 Uiso R . . . . . .
H582 H 0.9913 0.4770 0.4979 0.0509 1.0000 Uiso R . . . . . .
H583 H 1.0891 0.4361 0.5375 0.0508 1.0000 Uiso R . . . . . .
H611 H 0.8757 0.0833 0.5948 0.0281 1.0000 Uiso R . . . . . .
H621 H 0.8609 -0.1061 0.5926 0.0382 1.0000 Uiso R . . . . . .
H631 H 0.6959 -0.1917 0.6026 0.0411 1.0000 Uiso R . . . . . .
H641 H 0.5478 -0.0855 0.6107 0.0342 1.0000 Uiso R . . . . . .
H661 H 0.4615 0.0992 0.6143 0.0312 1.0000 Uiso R . . . . . .
H671 H 0.4708 0.2876 0.6006 0.0383 1.0000 Uiso R . . . . . .
H701 H 0.4543 0.4997 0.5149 0.0743 1.0000 Uiso R . . . . . .
H711 H 0.2866 0.5783 0.5309 0.0783 1.0000 Uiso R . . . . . .
H721 H 0.2448 0.6339 0.6258 0.0498 1.0000 Uiso R . . . . . .
H731 H 0.3597 0.5967 0.7050 0.0541 1.0000 Uiso R . . . . . .
H741 H 0.5284 0.5280 0.6880 0.0512 1.0000 Uiso R . . . . . .
H761 H 0.7949 0.6178 0.5816 0.0371 1.0000 Uiso R . . . . . .
H771 H 0.9112 0.6956 0.6515 0.0460 1.0000 Uiso R . . . . . .
H781 H 0.9109 0.6342 0.7515 0.0459 1.0000 Uiso R . . . . . .
H791 H 0.7992 0.4942 0.7787 0.0360 1.0000 Uiso R . . . . . .
H801 H 0.6862 0.4141 0.7091 0.0290 1.0000 Uiso R . . . . . .
H821 H 0.8543 0.6780 0.3543 0.0803 1.0000 Uiso R . . . . . .
H822 H 0.7720 0.6083 0.3910 0.0802 1.0000 Uiso R . . . . . .
H831 H 0.6715 0.8365 0.2586 0.0860 1.0000 Uiso R . . . . . .
H832 H 0.6588 0.7976 0.1897 0.0861 1.0000 Uiso R . . . . . .
H842 H 0.8687 0.3466 0.3195 0.0821 1.0000 Uiso R . . . . . .
H841 H 0.8169 0.4236 0.2671 0.0820 1.0000 Uiso R . . . . . .
H852 H 0.7605 0.0844 0.1144 0.1363 1.0000 Uiso R . . . . . .
H851 H 0.7257 0.1937 0.1460 0.1353 1.0000 Uiso R . . . . . .
H312 H 0.8193 1.0138 -0.0008 0.0331 1.0000 Uiso R . . . . . .
H311 H 0.8999 0.9180 0.0190 0.0331 1.0000 Uiso R . . . . . .
H811 H 0.6906 0.5468 0.5060 0.0373 1.0000 Uiso R . . . . . .
H812 H 0.6066 0.4569 0.4841 0.0371 1.0000 Uiso R . . . . . .
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
Pd1 0.0181(3) 0.0200(5) 0.0167(3) 0.0000(2) 0.0013(3) -0.0006(2)
P1 0.0174(8) 0.0202(9) 0.0181(9) 0.0006(6) -0.0015(7) -0.0042(6)
C1 0.014(3) 0.013(3) 0.022(3) -0.007(2) 0.011(2) -0.002(2)
C2 0.017(3) 0.026(3) 0.018(3) 0.003(2) -0.005(3) -0.002(2)
C3 0.031(4) 0.033(4) 0.025(4) -0.001(3) -0.003(3) -0.004(3)
C4 0.037(4) 0.041(5) 0.020(4) -0.001(3) -0.002(3) -0.007(3)
C5 0.028(4) 0.042(5) 0.037(5) 0.007(4) -0.018(3) -0.004(4)
C6 0.025(4) 0.035(4) 0.036(4) 0.009(4) -0.011(3) 0.003(3)
C7 0.023(4) 0.025(4) 0.030(4) 0.002(3) -0.006(3) 0.003(3)
C8 0.020(3) 0.037(4) 0.031(4) -0.001(3) 0.004(3) 0.007(3)
C9 0.017(3) 0.025(3) 0.021(4) 0.002(2) -0.002(3) -0.003(2)
C10 0.026(3) 0.023(3) 0.012(3) -0.002(2) -0.003(3) -0.001(2)
C11 0.029(4) 0.026(4) 0.023(3) 0.001(3) -0.001(3) -0.010(3)
C12 0.032(4) 0.030(4) 0.032(4) 0.001(3) -0.002(3) -0.007(3)
C13 0.049(5) 0.024(4) 0.033(4) 0.004(3) -0.006(4) 0.000(3)
C14 0.034(4) 0.023(4) 0.032(4) 0.001(3) -0.003(3) 0.006(3)
C15 0.025(3) 0.021(3) 0.015(3) 0.005(2) 0.000(2) -0.002(2)
C16 0.019(3) 0.027(4) 0.030(4) 0.002(3) -0.004(3) 0.005(3)
C17 0.017(3) 0.028(4) 0.026(4) 0.001(3) 0.003(3) -0.002(3)
C18 0.021(4) 0.024(4) 0.014(3) -0.002(2) -0.001(3) -0.003(3)
C19 0.019(3) 0.023(3) 0.023(3) 0.001(3) 0.001(3) -0.001(3)
C20 0.026(4) 0.059(5) 0.024(4) -0.003(3) -0.010(3) -0.003(3)
C21 0.022(4) 0.069(6) 0.036(5) -0.010(4) -0.005(3) -0.018(4)
C22 0.022(4) 0.034(5) 0.092(8) -0.008(5) 0.005(4) -0.008(3)
C23 0.042(5) 0.041(5) 0.062(6) 0.010(4) 0.001(5) -0.005(4)
C24 0.036(5) 0.038(5) 0.042(5) 0.013(4) 0.000(4) -0.003(3)
C25 0.018(3) 0.022(3) 0.018(3) 0.004(2) -0.002(2) -0.003(2)
C26 0.023(3) 0.027(4) 0.027(4) 0.001(3) -0.001(3) 0.004(3)
C27 0.026(4) 0.037(4) 0.023(4) 0.000(3) -0.003(3) -0.004(3)
C28 0.032(4) 0.038(4) 0.028(4) 0.013(3) -0.003(3) 0.000(3)
C29 0.027(4) 0.028(4) 0.043(5) 0.006(3) -0.002(3) 0.006(3)
C30 0.025(4) 0.024(4) 0.025(4) 0.000(3) 0.000(3) 0.001(3)
C31 0.025(4) 0.032(4) 0.018(3) 0.002(3) -0.004(3) -0.006(3)
N1 0.020(3) 0.022(3) 0.027(3) 0.001(2) 0.003(2) 0.000(2)
N2 0.015(3) 0.023(3) 0.018(3) 0.000(2) -0.002(2) -0.0007(19)
Cl1 0.0245(9) 0.0305(10) 0.0293(9) 0.0056(7) 0.0045(7) -0.0041(6)
Cl2 0.0342(9) 0.0347(11) 0.0190(8) 0.0023(7) -0.0026(7) -0.0066(8)
Pd2 0.0212(3) 0.0206(5) 0.0144(3) 0.0012(2) 0.0006(3) 0.0023(2)
P2 0.0217(9) 0.0223(10) 0.0196(9) -0.0001(7) 0.0004(7) 0.0071(7)
C51 0.028(3) 0.012(3) 0.019(3) -0.004(2) 0.003(2) 0.004(3)
C52 0.016(3) 0.016(3) 0.020(3) 0.000(2) 0.002(2) 0.008(2)
C53 0.029(4) 0.024(3) 0.021(3) 0.000(3) -0.001(3) 0.005(3)
C54 0.055(5) 0.038(5) 0.017(4) 0.004(3) -0.014(4) 0.009(4)
C55 0.039(5) 0.044(5) 0.026(4) -0.002(4) -0.011(3) 0.010(4)
C56 0.028(4) 0.032(4) 0.035(4) -0.001(3) -0.002(3) -0.001(3)
C57 0.018(3) 0.021(4) 0.018(3) 0.000(3) 0.003(3) 0.000(3)
C58 0.038(4) 0.025(4) 0.035(4) 0.005(3) 0.001(3) -0.007(3)
C59 0.024(3) 0.025(3) 0.012(3) -0.001(2) -0.004(3) 0.001(2)
C60 0.017(3) 0.024(3) 0.017(3) 0.001(2) 0.005(2) 0.003(2)
C61 0.023(3) 0.021(3) 0.024(3) 0.005(2) 0.006(3) 0.005(2)
C62 0.032(4) 0.028(4) 0.033(4) 0.003(3) 0.001(3) 0.006(3)
C63 0.037(4) 0.019(4) 0.036(4) 0.000(3) -0.006(3) 0.000(3)
C64 0.026(4) 0.029(4) 0.031(4) 0.000(3) -0.001(3) -0.005(3)
C65 0.022(3) 0.040(4) 0.015(3) -0.004(3) 0.001(3) -0.002(3)
C66 0.022(4) 0.033(4) 0.023(4) -0.009(3) -0.002(3) -0.006(3)
C67 0.030(4) 0.033(4) 0.035(4) 0.005(3) -0.004(3) 0.012(3)
C68 0.022(3) 0.024(4) 0.015(3) -0.003(2) -0.002(3) 0.006(3)
C69 0.025(4) 0.019(4) 0.026(4) -0.001(3) 0.004(3) 0.003(3)
C70 0.029(5) 0.131(10) 0.024(4) 0.003(5) 0.006(4) 0.035(5)
C71 0.038(5) 0.124(11) 0.035(5) 0.016(6) -0.011(4) 0.036(6)
C72 0.019(4) 0.035(4) 0.064(6) 0.004(4) 0.005(4) 0.007(3)
C73 0.030(4) 0.062(6) 0.046(5) -0.016(4) 0.005(4) 0.017(4)
C74 0.023(4) 0.064(6) 0.038(5) -0.013(4) -0.004(3) 0.019(4)
C75 0.024(3) 0.020(3) 0.020(3) 0.005(2) 0.000(3) 0.008(2)
C76 0.039(4) 0.020(4) 0.034(4) 0.005(3) 0.006(3) 0.003(3)
C77 0.029(4) 0.034(4) 0.052(5) -0.007(4) 0.005(4) -0.007(3)
C78 0.027(4) 0.044(5) 0.037(5) -0.011(3) 0.000(3) -0.003(3)
C79 0.031(4) 0.038(4) 0.021(4) -0.005(3) -0.001(3) 0.006(3)
C80 0.026(3) 0.027(4) 0.023(4) -0.001(3) -0.005(3) 0.005(3)
C81 0.038(4) 0.037(4) 0.015(3) 0.001(3) 0.004(3) 0.014(3)
N51 0.018(3) 0.025(3) 0.018(3) 0.001(2) 0.002(2) -0.003(2)
N52 0.022(3) 0.023(3) 0.017(3) 0.000(2) -0.001(2) -0.001(2)
Cl3 0.0299(9) 0.0374(11) 0.0171(8) -0.0011(7) -0.0022(7) 0.0083(8)
Cl4 0.0265(9) 0.0323(10) 0.0258(9) -0.0039(7) 0.0019(7) 0.0086(7)
C82 0.069(7) 0.046(6) 0.067(7) 0.014(5) -0.016(6) -0.007(5)
C83 0.047(6) 0.095(10) 0.058(7) 0.010(6) 0.000(5) -0.019(6)
Cl5 0.0553(16) 0.0760(19) 0.0686(18) 0.0306(15) -0.0093(13) -0.0147(13)
Cl6 0.0325(14) 0.088(2) 0.191(5) -0.002(3) -0.012(2) 0.0042(14)
Cl7 0.0653(19) 0.108(3) 0.070(2) -0.0044(17) 0.0210(16) 0.0063(17)
Cl8 0.0678(17) 0.0680(18) 0.0753(19) -0.0104(15) 0.0195(15) -0.0089(14)

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . C1 . 1.951(7) yes
Pd1 . C31 . 2.045(7) yes
Pd1 . Cl1 . 2.3812(18) yes
Pd1 . Cl2 . 2.3824(17) yes
P1 . C18 . 1.811(8) yes
P1 . C19 . 1.773(7) yes
P1 . C25 . 1.789(6) yes
P1 . C31 . 1.768(7) yes
C1 . N1 . 1.355(9) yes
C1 . N2 . 1.367(8) yes
C2 . C3 . 1.382(10) yes
C2 . C7 . 1.379(11) yes
C2 . N2 . 1.417(8) yes
C3 . C4 . 1.396(11) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.385(13) yes
C4 . H41 . 0.921 no
C5 . C6 . 1.378(12) yes
C5 . H51 . 0.927 no
C6 . C7 . 1.412(10) yes
C6 . H61 . 0.930 no
C7 . N1 . 1.374(10) yes
C8 . N1 . 1.457(9) yes
C8 . H83 . 0.963 no
C8 . H82 . 0.960 no
C8 . H81 . 0.961 no
C9 . C10 . 1.423(10) yes
C9 . C18 . 1.376(9) yes
C9 . N2 . 1.439(8) yes
C10 . C11 . 1.431(9) yes
C10 . C15 . 1.401(9) yes
C11 . C12 . 1.357(11) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.384(12) yes
C12 . H121 . 0.939 no
C13 . C14 . 1.388(12) yes
C13 . H131 . 0.928 no
C14 . C15 . 1.424(10) yes
C14 . H141 . 0.934 no
C15 . C16 . 1.434(10) yes
C16 . C17 . 1.360(11) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.407(11) yes
C17 . H171 . 0.923 no
C19 . C20 . 1.409(10) yes
C19 . C24 . 1.397(11) yes
C20 . C21 . 1.389(11) yes
C20 . H201 . 0.934 no
C21 . C22 . 1.377(14) yes
C21 . H211 . 0.937 no
C22 . C23 . 1.399(14) yes
C22 . H221 . 0.920 no
C23 . C24 . 1.371(13) yes
C23 . H231 . 0.929 no
C24 . H241 . 0.931 no
C25 . C26 . 1.416(10) yes
C25 . C30 . 1.395(10) yes
C26 . C27 . 1.369(10) yes
C26 . H261 . 0.942 no
C27 . C28 . 1.349(11) yes
C27 . H271 . 0.925 no
C28 . C29 . 1.392(12) yes
C28 . H281 . 0.925 no
C29 . C30 . 1.383(10) yes
C29 . H291 . 0.934 no
C30 . H301 . 0.930 no
C31 . H312 . 0.978 no
C31 . H311 . 0.971 no
Pd2 . C51 . 1.947(7) yes
Pd2 . C81 . 2.051(7) yes
Pd2 . Cl3 . 2.3808(18) yes
Pd2 . Cl4 . 2.3722(18) yes
P2 . C68 . 1.820(8) yes
P2 . C69 . 1.830(8) yes
P2 . C75 . 1.795(7) yes
P2 . C81 . 1.771(7) yes
C51 . N51 . 1.334(9) yes
C51 . N52 . 1.390(9) yes
C52 . C53 . 1.384(9) yes
C52 . C57 . 1.388(10) yes
C52 . N52 . 1.394(8) yes
C53 . C54 . 1.395(10) yes
C53 . H531 . 0.927 no
C54 . C55 . 1.366(14) yes
C54 . H541 . 0.930 no
C55 . C56 . 1.410(12) yes
C55 . H551 . 0.931 no
C56 . C57 . 1.390(10) yes
C56 . H561 . 0.930 no
C57 . N51 . 1.398(9) yes
C58 . N51 . 1.479(9) yes
C58 . H581 . 0.963 no
C58 . H582 . 0.963 no
C58 . H583 . 0.959 no
C59 . C60 . 1.437(9) yes
C59 . C68 . 1.376(10) yes
C59 . N52 . 1.422(9) yes
C60 . C61 . 1.431(9) yes
C60 . C65 . 1.405(10) yes
C61 . C62 . 1.360(10) yes
C61 . H611 . 0.923 no
C62 . C63 . 1.413(12) yes
C62 . H621 . 0.940 no
C63 . C64 . 1.358(11) yes
C63 . H631 . 0.934 no
C64 . C65 . 1.429(11) yes
C64 . H641 . 0.923 no
C65 . C66 . 1.421(10) yes
C66 . C67 . 1.372(11) yes
C66 . H661 . 0.919 no
C67 . C68 . 1.389(12) yes
C67 . H671 . 0.931 no
C69 . C70 . 1.351(12) yes
C69 . C74 . 1.352(12) yes
C70 . C71 . 1.415(13) yes
C70 . H701 . 0.931 no
C71 . C72 . 1.363(14) yes
C71 . H711 . 0.927 no
C72 . C73 . 1.357(13) yes
C72 . H721 . 0.929 no
C73 . C74 . 1.395(11) yes
C73 . H731 . 0.933 no
C74 . H741 . 0.935 no
C75 . C76 . 1.370(10) yes
C75 . C80 . 1.412(9) yes
C76 . C77 . 1.390(11) yes
C76 . H761 . 0.932 no
C77 . C78 . 1.404(13) yes
C77 . H771 . 0.932 no
C78 . C79 . 1.360(12) yes
C78 . H781 . 0.935 no
C79 . C80 . 1.382(10) yes
C79 . H791 . 0.921 no
C80 . H801 . 0.931 no
C81 . H811 . 0.968 no
C81 . H812 . 0.973 no
C82 . Cl5 . 1.760(11) yes
C82 . Cl6 . 1.745(12) yes
C82 . H821 . 0.976 no
C82 . H822 . 0.967 no
C83 . Cl7 . 1.835(15) yes
C83 . Cl8 . 1.721(13) yes
C83 . H831 . 0.977 no
C83 . H832 . 0.974 no
Cl9 . C84 . 1.774(13) yes
Cl10 . C84 . 1.702(14) yes
Cl11 . C85 . 1.690(14) yes
Cl12 . C85 . 1.798(14) yes
C84 . H842 . 0.978 no
C84 . H841 . 0.977 no
C85 . H852 . 0.966 no
C85 . H851 . 0.984 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Pd1 . C31 . 92.1(3) yes
C1 . Pd1 . Cl1 . 88.32(19) yes
C31 . Pd1 . Cl1 . 178.2(2) yes
C1 . Pd1 . Cl2 . 176.64(19) yes
C31 . Pd1 . Cl2 . 84.73(19) yes
Cl1 . Pd1 . Cl2 . 94.89(7) yes
C18 . P1 . C19 . 108.6(3) yes
C18 . P1 . C25 . 108.8(3) yes
C19 . P1 . C25 . 108.2(3) yes
C18 . P1 . C31 . 107.7(3) yes
C19 . P1 . C31 . 110.0(3) yes
C25 . P1 . C31 . 113.5(3) yes
Pd1 . C1 . N1 . 127.4(5) yes
Pd1 . C1 . N2 . 126.0(5) yes
N1 . C1 . N2 . 106.6(6) yes
C3 . C2 . C7 . 122.8(6) yes
C3 . C2 . N2 . 131.4(6) yes
C7 . C2 . N2 . 105.5(6) yes
C2 . C3 . C4 . 115.6(7) yes
C2 . C3 . H31 . 121.7 no
C4 . C3 . H31 . 122.7 no
C3 . C4 . C5 . 122.2(7) yes
C3 . C4 . H41 . 118.7 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 121.9(7) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C7 . 116.3(8) yes
C5 . C6 . H61 . 122.1 no
C7 . C6 . H61 . 121.6 no
C6 . C7 . C2 . 121.1(7) yes
C6 . C7 . N1 . 130.8(8) yes
C2 . C7 . N1 . 108.0(6) yes
N1 . C8 . H83 . 107.7 no
N1 . C8 . H82 . 109.8 no
H83 . C8 . H82 . 109.3 no
N1 . C8 . H81 . 110.3 no
H83 . C8 . H81 . 109.6 no
H82 . C8 . H81 . 110.0 no
C10 . C9 . C18 . 122.1(6) yes
C10 . C9 . N2 . 118.1(6) yes
C18 . C9 . N2 . 119.8(6) yes
C9 . C10 . C11 . 123.1(6) yes
C9 . C10 . C15 . 117.9(6) yes
C11 . C10 . C15 . 118.9(6) yes
C10 . C11 . C12 . 120.0(7) yes
C10 . C11 . H111 . 119.8 no
C12 . C11 . H111 . 120.1 no
C11 . C12 . C13 . 120.4(7) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.8 no
C12 . C13 . C14 . 122.7(8) yes
C12 . C13 . H131 . 118.9 no
C14 . C13 . H131 . 118.4 no
C13 . C14 . C15 . 117.2(7) yes
C13 . C14 . H141 . 121.3 no
C15 . C14 . H141 . 121.4 no
C14 . C15 . C10 . 120.7(6) yes
C14 . C15 . C16 . 119.7(6) yes
C10 . C15 . C16 . 119.7(6) yes
C15 . C16 . C17 . 120.2(7) yes
C15 . C16 . H161 . 120.3 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 121.3(7) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 119.1 no
P1 . C18 . C17 . 121.1(6) yes
P1 . C18 . C9 . 120.0(6) yes
C17 . C18 . C9 . 118.8(7) yes
P1 . C19 . C20 . 119.7(6) yes
P1 . C19 . C24 . 122.7(6) yes
C20 . C19 . C24 . 117.5(7) yes
C19 . C20 . C21 . 120.6(8) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C22 . 120.8(8) yes
C20 . C21 . H211 . 121.0 no
C22 . C21 . H211 . 118.1 no
C21 . C22 . C23 . 118.9(8) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 121.2 no
C22 . C23 . C24 . 120.6(9) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.6 no
C19 . C24 . C23 . 121.5(8) yes
C19 . C24 . H241 . 118.5 no
C23 . C24 . H241 . 120.0 no
P1 . C25 . C26 . 118.7(5) yes
P1 . C25 . C30 . 121.6(5) yes
C26 . C25 . C30 . 119.7(6) yes
C25 . C26 . C27 . 118.6(7) yes
C25 . C26 . H261 . 120.5 no
C27 . C26 . H261 . 120.9 no
C26 . C27 . C28 . 121.5(7) yes
C26 . C27 . H271 . 119.8 no
C28 . C27 . H271 . 118.7 no
C27 . C28 . C29 . 121.3(7) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 118.9 no
C28 . C29 . C30 . 119.0(7) yes
C28 . C29 . H291 . 120.5 no
C30 . C29 . H291 . 120.5 no
C25 . C30 . C29 . 120.0(7) yes
C25 . C30 . H301 . 119.6 no
C29 . C30 . H301 . 120.4 no
P1 . C31 . Pd1 . 120.3(4) yes
P1 . C31 . H312 . 107.0 no
Pd1 . C31 . H312 . 107.5 no
P1 . C31 . H311 . 105.6 no
Pd1 . C31 . H311 . 106.5 no
H312 . C31 . H311 . 109.8 no
C8 . N1 . C7 . 125.3(6) yes
C8 . N1 . C1 . 124.2(6) yes
C7 . N1 . C1 . 110.5(6) yes
C9 . N2 . C2 . 123.9(6) yes
C9 . N2 . C1 . 126.3(5) yes
C2 . N2 . C1 . 109.5(5) yes
C51 . Pd2 . C81 . 93.0(3) yes
C51 . Pd2 . Cl3 . 177.4(2) yes
C81 . Pd2 . Cl3 . 84.6(2) yes
C51 . Pd2 . Cl4 . 88.4(2) yes
C81 . Pd2 . Cl4 . 178.2(2) yes
Cl3 . Pd2 . Cl4 . 94.06(7) yes
C68 . P2 . C69 . 108.3(4) yes
C68 . P2 . C75 . 108.9(3) yes
C69 . P2 . C75 . 107.4(3) yes
C68 . P2 . C81 . 108.7(4) yes
C69 . P2 . C81 . 111.4(4) yes
C75 . P2 . C81 . 112.0(4) yes
Pd2 . C51 . N51 . 129.2(5) yes
Pd2 . C51 . N52 . 125.5(5) yes
N51 . C51 . N52 . 105.2(6) yes
C53 . C52 . C57 . 122.1(6) yes
C53 . C52 . N52 . 132.4(6) yes
C57 . C52 . N52 . 105.4(5) yes
C52 . C53 . C54 . 115.4(7) yes
C52 . C53 . H531 . 122.2 no
C54 . C53 . H531 . 122.4 no
C53 . C54 . C55 . 123.3(7) yes
C53 . C54 . H541 . 117.4 no
C55 . C54 . H541 . 119.3 no
C54 . C55 . C56 . 121.3(7) yes
C54 . C55 . H551 . 119.2 no
C56 . C55 . H551 . 119.5 no
C55 . C56 . C57 . 115.6(8) yes
C55 . C56 . H561 . 123.5 no
C57 . C56 . H561 . 120.9 no
C56 . C57 . C52 . 122.2(7) yes
C56 . C57 . N51 . 130.8(7) yes
C52 . C57 . N51 . 106.9(6) yes
N51 . C58 . H581 . 110.3 no
N51 . C58 . H582 . 107.3 no
H581 . C58 . H582 . 109.7 no
N51 . C58 . H583 . 108.8 no
H581 . C58 . H583 . 110.4 no
H582 . C58 . H583 . 110.3 no
C60 . C59 . C68 . 120.9(6) yes
C60 . C59 . N52 . 118.9(6) yes
C68 . C59 . N52 . 120.1(6) yes
C59 . C60 . C61 . 122.8(6) yes
C59 . C60 . C65 . 118.0(6) yes
C61 . C60 . C65 . 119.2(6) yes
C60 . C61 . C62 . 119.6(7) yes
C60 . C61 . H611 . 119.4 no
C62 . C61 . H611 . 121.0 no
C61 . C62 . C63 . 121.8(7) yes
C61 . C62 . H621 . 119.1 no
C63 . C62 . H621 . 119.1 no
C62 . C63 . C64 . 119.3(7) yes
C62 . C63 . H631 . 120.4 no
C64 . C63 . H631 . 120.3 no
C63 . C64 . C65 . 121.1(7) yes
C63 . C64 . H641 . 119.3 no
C65 . C64 . H641 . 119.6 no
C64 . C65 . C60 . 119.0(6) yes
C64 . C65 . C66 . 121.0(6) yes
C60 . C65 . C66 . 120.0(7) yes
C65 . C66 . C67 . 119.7(7) yes
C65 . C66 . H661 . 119.5 no
C67 . C66 . H661 . 120.9 no
C66 . C67 . C68 . 121.5(7) yes
C66 . C67 . H671 . 119.0 no
C68 . C67 . H671 . 119.4 no
P2 . C68 . C67 . 119.9(6) yes
P2 . C68 . C59 . 119.9(6) yes
C67 . C68 . C59 . 119.7(7) yes
P2 . C69 . C70 . 118.6(6) yes
P2 . C69 . C74 . 121.2(6) yes
C70 . C69 . C74 . 120.2(8) yes
C69 . C70 . C71 . 120.6(9) yes
C69 . C70 . H701 . 119.2 no
C71 . C70 . H701 . 120.1 no
C70 . C71 . C72 . 119.0(8) yes
C70 . C71 . H711 . 120.8 no
C72 . C71 . H711 . 120.1 no
C71 . C72 . C73 . 119.3(8) yes
C71 . C72 . H721 . 119.8 no
C73 . C72 . H721 . 120.9 no
C72 . C73 . C74 . 121.4(8) yes
C72 . C73 . H731 . 119.5 no
C74 . C73 . H731 . 119.1 no
C73 . C74 . C69 . 119.3(8) yes
C73 . C74 . H741 . 120.9 no
C69 . C74 . H741 . 119.7 no
P2 . C75 . C76 . 122.3(6) yes
P2 . C75 . C80 . 118.5(5) yes
C76 . C75 . C80 . 119.1(7) yes
C75 . C76 . C77 . 120.9(7) yes
C75 . C76 . H761 . 120.1 no
C77 . C76 . H761 . 118.9 no
C76 . C77 . C78 . 118.8(8) yes
C76 . C77 . H771 . 120.0 no
C78 . C77 . H771 . 121.2 no
C77 . C78 . C79 . 121.1(7) yes
C77 . C78 . H781 . 119.3 no
C79 . C78 . H781 . 119.6 no
C78 . C79 . C80 . 119.8(7) yes
C78 . C79 . H791 . 120.8 no
C80 . C79 . H791 . 119.4 no
C75 . C80 . C79 . 120.3(7) yes
C75 . C80 . H801 . 120.4 no
C79 . C80 . H801 . 119.3 no
P2 . C81 . Pd2 . 119.0(4) yes
P2 . C81 . H811 . 107.0 no
Pd2 . C81 . H811 . 107.9 no
P2 . C81 . H812 . 107.3 no
Pd2 . C81 . H812 . 106.0 no
H811 . C81 . H812 . 109.4 no
C58 . N51 . C57 . 122.3(6) yes
C58 . N51 . C51 . 126.1(6) yes
C57 . N51 . C51 . 111.6(6) yes
C59 . N52 . C52 . 124.4(5) yes
C59 . N52 . C51 . 124.5(5) yes
C52 . N52 . C51 . 110.9(5) yes
Cl5 . C82 . Cl6 . 109.6(7) yes
Cl5 . C82 . H821 . 107.6 no
Cl6 . C82 . H821 . 109.8 no
Cl5 . C82 . H822 . 109.9 no
Cl6 . C82 . H822 . 110.8 no
H821 . C82 . H822 . 109.1 no
Cl7 . C83 . Cl8 . 111.0(6) yes
Cl7 . C83 . H831 . 109.1 no
Cl8 . C83 . H831 . 107.0 no
Cl7 . C83 . H832 . 109.9 no
Cl8 . C83 . H832 . 109.3 no
H831 . C83 . H832 . 110.6 no
Cl9 . C84 . Cl10 . 110.9(8) yes
Cl9 . C84 . H842 . 107.8 no
Cl10 . C84 . H842 . 106.8 no
Cl9 . C84 . H841 . 109.6 no
Cl10 . C84 . H841 . 110.3 no
H842 . C84 . H841 . 111.3 no
Cl12 . C85 . Cl11 . 104.7(8) yes
Cl12 . C85 . H852 . 110.7 no
Cl11 . C85 . H852 . 111.4 no
Cl12 . C85 . H851 . 113.9 no
Cl11 . C85 . H851 . 109.6 no
H852 . C85 . H851 . 106.6 no

data_publiyc080908
_database_code_depnum_ccdc_archive 'CCDC 726118'

#==============================================================================
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. and Camalli, M. (1994)., SIR92 program for automatic
solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435.

Sheldrick, G. M. (1997). SHELXL97. Program for the refinement
of Crystal Structures. University of Gottingen, Germany.

MULTI SCAN - c.f. r.h. blessing, acta cryst. (1995), a51, 33-38

WINGX - 1.63 Integrated System
of Windows Programs
for the Solution, Refinement and Analysis
of Single Crystal X-Ray Diffraction Data.
Farrugia, L. J. Appl. Crystallogr., 1999, 32, 837.

ORTEP3 for Windows, Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565.
;
#----------------------------------------------------------------------------#
#data_yc080908

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C41 H39 N3 P Pd, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C43 H41 Cl2 F3 N3 O3 P Pd S'
_chemical_formula_weight         945.12
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.2369(2)
_cell_length_b                   16.1127(3)
_cell_length_c                   20.5946(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4060.63(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180
_cell_measurement_reflns_used    21225
_cell_measurement_theta_min      2.5813
_cell_measurement_theta_max      32.1628
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
(compiled May 29 2008,13:12:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.84332
_exptl_absorpt_correction_T_max  0.937
#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_orient_matrix_ub_11      0.0069741731
_diffrn_orient_matrix_ub_12      -0.0353284822
_diffrn_orient_matrix_ub_13      0.0201333243
_diffrn_orient_matrix_ub_21      -0.0136936515
_diffrn_orient_matrix_ub_22      0.0241078777
_diffrn_orient_matrix_ub_23      0.0276113995
_diffrn_orient_matrix_ub_31      -0.0558667734
_diffrn_orient_matrix_ub_32      -0.0103354517
_diffrn_orient_matrix_ub_33      -0.0043026446
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_number            44953
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         32.26
_diffrn_reflns_theta_full        32.26
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_reflns_number_total             13649
_reflns_number_gt                10620
_reflns_threshold_expression     >2\s(I)
#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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.
;
_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^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13649
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.063
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(14)
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.39
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 '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'

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
C1 C 0.17010(16) 1.02820(12) 0.30087(9) 0.0156(4) Uani 1 1 d . . .
C2 C 0.06605(16) 0.91281(12) 0.28801(11) 0.0171(4) Uani 1 1 d . . .
C3 C 0.00272(17) 0.84772(13) 0.26501(11) 0.0211(4) Uani 1 1 d . . .
H3 H -0.0283 0.8489 0.2238 0.025 Uiso 1 1 calc R . .
C4 C -0.01212(19) 0.78081(14) 0.30640(11) 0.0259(5) Uani 1 1 d . . .
H4 H -0.0534 0.7357 0.2926 0.031 Uiso 1 1 calc R . .
C5 C 0.0338(2) 0.77992(14) 0.36859(11) 0.0277(5) Uani 1 1 d . . .
H5 H 0.0219 0.7343 0.3953 0.033 Uiso 1 1 calc R . .
C6 C 0.09611(19) 0.84463(14) 0.39133(11) 0.0243(5) Uani 1 1 d . . .
H6 H 0.1267 0.8436 0.4327 0.029 Uiso 1 1 calc R . .
C7 C 0.11128(17) 0.91120(13) 0.35019(10) 0.0184(4) Uani 1 1 d . . .
C8 C 0.2405(2) 1.00189(14) 0.41219(9) 0.0279(5) Uani 1 1 d . . .
H8A H 0.3018 0.9648 0.4133 0.042 Uiso 1 1 calc R . .
H8B H 0.1981 0.9952 0.4511 0.042 Uiso 1 1 calc R . .
H8C H 0.2661 1.0581 0.4093 0.042 Uiso 1 1 calc R . .
C9 C 0.09002(16) 1.00858(12) 0.19301(9) 0.0161(4) Uani 1 1 d . . .
C10 C -0.01554(17) 1.02880(12) 0.17084(10) 0.0180(4) Uani 1 1 d . . .
C11 C -0.10778(16) 1.03246(12) 0.21253(11) 0.0219(4) Uani 1 1 d . . .
H11 H -0.1005 1.0196 0.2563 0.026 Uiso 1 1 calc R . .
C12 C -0.20648(19) 1.05474(14) 0.18839(12) 0.0270(5) Uani 1 1 d . . .
H12 H -0.2662 1.0578 0.2162 0.032 Uiso 1 1 calc R . .
C13 C -0.22070(19) 1.07330(14) 0.12258(12) 0.0310(6) Uani 1 1 d . . .
H13 H -0.2895 1.088 0.1072 0.037 Uiso 1 1 calc R . .
C14 C -0.13418(19) 1.06992(14) 0.08092(12) 0.0273(5) Uani 1 1 d . . .
H14 H -0.1445 1.0815 0.0371 0.033 Uiso 1 1 calc R . .
C15 C -0.02935(19) 1.04904(13) 0.10389(10) 0.0222(5) Uani 1 1 d . . .
C16 C 0.0627(2) 1.04990(15) 0.06319(11) 0.0270(5) Uani 1 1 d . . .
H16 H 0.0541 1.0629 0.0195 0.032 Uiso 1 1 calc R . .
C17 C 0.16293(19) 1.03231(14) 0.08608(10) 0.0256(5) Uani 1 1 d . . .
H17 H 0.2225 1.0348 0.0581 0.031 Uiso 1 1 calc R . .
C18 C 0.17971(17) 1.00996(13) 0.15219(10) 0.0184(4) Uani 1 1 d . . .
C19 C 0.39443(17) 0.96962(13) 0.10706(10) 0.0201(4) Uani 1 1 d . . .
C20 C 0.38042(19) 0.89452(15) 0.07426(11) 0.0268(5) Uani 1 1 d . . .
H20 H 0.3328 0.8548 0.0907 0.032 Uiso 1 1 calc R . .
C21 C 0.4369(2) 0.87891(16) 0.01748(12) 0.0334(6) Uani 1 1 d . . .
H21 H 0.4273 0.8287 -0.0041 0.04 Uiso 1 1 calc R . .
C22 C 0.5078(2) 0.93796(17) -0.00732(12) 0.0322(6) Uani 1 1 d . . .
H22 H 0.5457 0.9274 -0.0456 0.039 Uiso 1 1 calc R . .
C23 C 0.5224(2) 1.01237(16) 0.02454(11) 0.0287(5) Uani 1 1 d . . .
H23 H 0.5696 1.0521 0.0076 0.034 Uiso 1 1 calc R . .
C24 C 0.46671(19) 1.02791(15) 0.08181(11) 0.0245(5) Uani 1 1 d . . .
H24 H 0.4778 1.0778 0.1036 0.029 Uiso 1 1 calc R . .
C25 C 0.32453(17) 0.90465(13) 0.23183(10) 0.0191(4) Uani 1 1 d . . .
C26 C 0.39461(19) 0.90524(14) 0.28518(12) 0.0254(5) Uani 1 1 d . . .
H26 H 0.4368 0.9518 0.2942 0.03 Uiso 1 1 calc R . .
C27 C 0.4007(2) 0.83627(16) 0.32426(12) 0.0322(6) Uani 1 1 d . . .
H27 H 0.447 0.8364 0.3601 0.039 Uiso 1 1 calc R . .
C28 C 0.3392(2) 0.76754(15) 0.31094(12) 0.0339(6) Uani 1 1 d . . .
H28 H 0.3437 0.7215 0.3381 0.041 Uiso 1 1 calc R . .
C29 C 0.27080(19) 0.76551(14) 0.25793(12) 0.0307(6) Uani 1 1 d . . .
H29 H 0.23 0.7182 0.2488 0.037 Uiso 1 1 calc R . .
C30 C 0.26354(18) 0.83471(12) 0.21837(10) 0.0232(4) Uani 1 1 d . . .
H30 H 0.2173 0.8341 0.1825 0.028 Uiso 1 1 calc R . .
C31 C 0.36347(17) 1.08303(13) 0.22004(10) 0.0220(4) Uani 1 1 d . . .
H31A H 0.3791 1.1256 0.188 0.026 Uiso 1 1 calc R . .
H31B H 0.4312 1.0703 0.2424 0.026 Uiso 1 1 calc R . .
C32 C 0.45206(18) 1.23282(15) 0.30156(12) 0.0289(5) Uani 1 1 d . . .
H32A H 0.4772 1.2119 0.2605 0.043 Uiso 1 1 calc R . .
H32B H 0.468 1.1932 0.3351 0.043 Uiso 1 1 calc R . .
H32C H 0.4884 1.2842 0.311 0.043 Uiso 1 1 calc R . .
C33 C 0.3083(2) 1.30378(14) 0.24431(11) 0.0292(5) Uani 1 1 d . . .
H33A H 0.3512 1.3533 0.2487 0.044 Uiso 1 1 calc R . .
H33B H 0.232 1.3178 0.2451 0.044 Uiso 1 1 calc R . .
H33C H 0.3255 1.2771 0.2039 0.044 Uiso 1 1 calc R . .
C34 C 0.2954(2) 1.28215(14) 0.36294(12) 0.0234(5) Uani 1 1 d . . .
H34 H 0.3311 1.2494 0.397 0.028 Uiso 1 1 calc R . .
C35 C 0.3286(2) 1.37186(16) 0.37375(14) 0.0387(6) Uani 1 1 d . . .
H35A H 0.2875 1.4071 0.3452 0.058 Uiso 1 1 calc R . .
H35B H 0.4052 1.3781 0.3649 0.058 Uiso 1 1 calc R . .
H35C H 0.3142 1.3871 0.418 0.058 Uiso 1 1 calc R . .
C36 C 0.13563(17) 1.19224(13) 0.34292(10) 0.0188(4) Uani 1 1 d . . .
C37 C 0.02441(18) 1.17524(14) 0.34939(10) 0.0224(4) Uani 1 1 d . . .
H37 H -0.0037 1.1266 0.3317 0.027 Uiso 1 1 calc R . .
C38 C -0.04482(19) 1.22898(16) 0.38151(11) 0.0276(5) Uani 1 1 d . . .
H38 H -0.1185 1.216 0.3858 0.033 Uiso 1 1 calc R . .
C39 C -0.0051(2) 1.30176(16) 0.40719(11) 0.0305(5) Uani 1 1 d . . .
H39 H -0.0519 1.3379 0.4287 0.037 Uiso 1 1 calc R . .
C40 C 0.1043(2) 1.32116(14) 0.40099(11) 0.0271(5) Uani 1 1 d . . .
H40 H 0.131 1.3706 0.4181 0.033 Uiso 1 1 calc R . .
C41 C 0.17462(19) 1.26680(14) 0.36922(11) 0.0216(5) Uani 1 1 d . . .
C100 C 0.2667(3) 0.7188(2) 0.56354(14) 0.0528(8) Uani 1 1 d . . .
H10A H 0.2584 0.6595 0.5699 0.063 Uiso 1 1 calc R . .
H10B H 0.3064 0.741 0.6005 0.063 Uiso 1 1 calc R . .
C102 C -0.3517(3) 1.0926(2) 0.42085(15) 0.0480(7) Uani 1 1 d . . .
N1 N 0.17282(14) 0.98307(10) 0.35596(8) 0.0182(3) Uani 1 1 d . . .
N2 N 0.10367(13) 0.98600(10) 0.25940(8) 0.0152(3) Uani 1 1 d . . .
N3 N 0.33301(14) 1.24688(10) 0.29857(8) 0.0189(4) Uani 1 1 d . . .
O1 O -0.3807(3) 0.94018(16) 0.40037(14) 0.1051(11) Uani 1 1 d . . .
O2 O -0.39506(17) 1.03263(14) 0.30954(9) 0.0553(6) Uani 1 1 d . . .
O3 O -0.2182(2) 1.0063(3) 0.35777(13) 0.1181(14) Uani 1 1 d . . .
F1 F -0.28937(18) 1.08228(16) 0.47262(9) 0.0850(7) Uani 1 1 d . . .
F2 F -0.45412(17) 1.09976(16) 0.43922(11) 0.0853(7) Uani 1 1 d . . .
F3 F -0.3253(2) 1.16409(13) 0.39453(13) 0.0949(8) Uani 1 1 d . . .
P1 P 0.31858(4) 0.99430(3) 0.18000(3) 0.01789(11) Uani 1 1 d . . .
S1 S -0.33429(7) 1.00763(6) 0.36571(4) 0.0533(2) Uani 1 1 d . . .
Pd1 Pd 0.248242(15) 1.131885(8) 0.289367(6) 0.01608(3) Uani 1 1 d . . .
Cl1 Cl 0.13831(8) 0.76483(6) 0.55979(4) 0.0616(2) Uani 1 1 d . . .
Cl2 Cl 0.34201(7) 0.73678(5) 0.49257(4) 0.0543(2) 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
C1 0.0155(9) 0.0170(9) 0.0142(9) -0.0040(7) 0.0012(7) 0.0042(7)
C2 0.0173(10) 0.0186(9) 0.0154(9) 0.0020(9) 0.0012(9) -0.0002(8)
C3 0.0182(10) 0.0255(11) 0.0196(10) -0.0016(8) 0.0021(8) -0.0040(8)
C4 0.0268(12) 0.0214(10) 0.0296(12) 0.0006(9) 0.0030(9) -0.0057(9)
C5 0.0313(12) 0.0225(11) 0.0292(12) 0.0092(10) 0.0071(11) -0.0009(10)
C6 0.0269(12) 0.0282(11) 0.0178(10) 0.0046(8) 0.0017(9) -0.0002(9)
C7 0.0186(10) 0.0203(10) 0.0164(9) 0.0006(8) 0.0011(8) 0.0005(8)
C8 0.0333(12) 0.0344(11) 0.0159(8) -0.0015(8) -0.0062(11) -0.0066(13)
C9 0.0214(10) 0.0147(9) 0.0122(8) -0.0002(7) -0.0011(7) 0.0000(8)
C10 0.0204(10) 0.0145(9) 0.0190(10) 0.0003(8) -0.0032(8) -0.0005(8)
C11 0.0214(10) 0.0211(9) 0.0234(10) -0.0021(9) -0.0014(10) -0.0012(8)
C12 0.0208(10) 0.0242(11) 0.0360(13) -0.0054(10) -0.0029(10) 0.0025(9)
C13 0.0259(13) 0.0250(11) 0.0421(14) 0.0020(10) -0.0128(10) 0.0027(9)
C14 0.0309(13) 0.0241(11) 0.0269(11) 0.0044(9) -0.0111(10) 0.0008(10)
C15 0.0300(12) 0.0152(10) 0.0214(11) 0.0014(8) -0.0053(10) 0.0003(9)
C16 0.0346(14) 0.0299(13) 0.0166(10) 0.0047(9) -0.0018(10) 0.0008(11)
C17 0.0275(12) 0.0311(12) 0.0182(10) 0.0028(9) 0.0043(9) 0.0030(10)
C18 0.0209(10) 0.0151(9) 0.0191(9) -0.0005(8) 0.0009(9) 0.0010(8)
C19 0.0202(10) 0.0220(10) 0.0180(10) -0.0023(8) 0.0006(8) 0.0024(9)
C20 0.0285(12) 0.0260(11) 0.0258(11) -0.0050(9) 0.0061(10) -0.0016(10)
C21 0.0382(13) 0.0353(14) 0.0266(11) -0.0119(11) 0.0020(10) 0.0023(12)
C22 0.0306(13) 0.0463(15) 0.0198(11) -0.0033(11) 0.0048(10) 0.0036(12)
C23 0.0260(12) 0.0351(13) 0.0250(11) 0.0031(10) 0.0055(9) -0.0023(10)
C24 0.0237(11) 0.0243(12) 0.0256(12) -0.0019(10) 0.0044(10) 0.0017(9)
C25 0.0186(10) 0.0190(9) 0.0197(9) 0.0011(8) 0.0043(8) 0.0031(8)
C26 0.0249(11) 0.0259(11) 0.0254(11) -0.0021(10) 0.0036(11) 0.0022(9)
C27 0.0359(14) 0.0396(14) 0.0212(11) 0.0064(10) -0.0004(10) 0.0106(11)
C28 0.0388(14) 0.0284(12) 0.0346(12) 0.0148(11) 0.0129(12) 0.0073(11)
C29 0.0302(15) 0.0227(10) 0.0393(13) 0.0039(9) 0.0101(11) -0.0008(9)
C30 0.0216(12) 0.0221(8) 0.0258(10) 0.0005(8) 0.0047(10) 0.0033(9)
C31 0.0230(10) 0.0198(10) 0.0231(11) -0.0018(8) 0.0045(9) -0.0008(8)
C32 0.0179(10) 0.0277(11) 0.0412(15) -0.0029(10) -0.0008(10) -0.0038(9)
C33 0.0289(13) 0.0278(12) 0.0309(12) 0.0075(10) -0.0022(11) -0.0036(10)
C34 0.0281(12) 0.0205(11) 0.0216(11) -0.0050(9) -0.0056(10) -0.0011(9)
C35 0.0370(13) 0.0285(12) 0.0507(15) -0.0169(12) 0.0015(12) -0.0075(12)
C36 0.0206(10) 0.0192(10) 0.0164(9) 0.0007(8) -0.0011(8) 0.0032(8)
C37 0.0226(11) 0.0250(11) 0.0196(10) 0.0027(9) -0.0016(9) -0.0005(9)
C38 0.0221(11) 0.0373(13) 0.0235(11) 0.0058(10) 0.0041(9) 0.0074(10)
C39 0.0321(13) 0.0351(13) 0.0241(12) -0.0006(10) 0.0049(10) 0.0145(11)
C40 0.0384(14) 0.0214(11) 0.0216(11) -0.0042(9) -0.0019(10) 0.0076(10)
C41 0.0241(12) 0.0215(11) 0.0192(10) 0.0007(9) -0.0029(9) 0.0047(10)
C100 0.050(2) 0.069(2) 0.0389(14) 0.0142(14) -0.0023(15) -0.0028(18)
C102 0.0484(18) 0.0551(19) 0.0406(16) -0.0044(15) -0.0049(15) -0.0019(15)
N1 0.0219(9) 0.0188(8) 0.0138(8) 0.0007(6) -0.0006(7) -0.0014(7)
N2 0.0150(8) 0.0176(8) 0.0131(7) 0.0009(6) 0.0009(6) -0.0006(7)
N3 0.0170(8) 0.0177(8) 0.0220(9) 0.0007(7) 0.0003(7) 0.0008(7)
O1 0.187(3) 0.0479(15) 0.081(2) 0.0144(14) -0.038(2) -0.0199(19)
O2 0.0541(13) 0.0814(16) 0.0303(10) -0.0006(10) -0.0108(10) -0.0088(12)
O3 0.0673(19) 0.230(4) 0.0573(16) -0.031(2) -0.0060(14) 0.071(2)
F1 0.0878(16) 0.1251(19) 0.0421(11) -0.0223(11) -0.0259(10) 0.0154(14)
F2 0.0631(13) 0.118(2) 0.0747(15) -0.0098(14) 0.0182(12) 0.0303(13)
F3 0.1055(18) 0.0525(13) 0.127(2) 0.0053(13) -0.0315(17) -0.0273(13)
P1 0.0181(3) 0.0183(3) 0.0172(2) -0.0004(2) 0.0026(2) 0.0011(2)
S1 0.0673(5) 0.0594(5) 0.0333(4) -0.0095(4) -0.0083(4) 0.0163(4)
Pd1 0.01687(6) 0.01483(5) 0.01655(5) -0.00189(6) 0.00069(8) -0.00130(8)
Cl1 0.0677(5) 0.0716(6) 0.0455(4) 0.0159(4) 0.0113(4) 0.0305(5)
Cl2 0.0556(5) 0.0688(5) 0.0383(4) -0.0051(4) 0.0053(4) -0.0039(4)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 N1 1.348(2) . ?
C1 N2 1.361(2) . ?
C1 Pd1 1.9394(19) . ?
C2 C3 1.387(3) . ?
C2 C7 1.395(3) . ?
C2 N2 1.396(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.93 . ?
C4 C5 1.399(3) . ?
C4 H4 0.93 . ?
C5 C6 1.374(3) . ?
C5 H5 0.93 . ?
C6 C7 1.380(3) . ?
C6 H6 0.93 . ?
C7 N1 1.386(3) . ?
C8 N1 1.455(3) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C18 1.383(3) . ?
C9 C10 1.408(3) . ?
C9 N2 1.425(2) . ?
C10 C11 1.419(3) . ?
C10 C15 1.427(3) . ?
C11 C12 1.355(3) . ?
C11 H11 0.93 . ?
C12 C13 1.399(3) . ?
C12 H12 0.93 . ?
C13 C14 1.364(3) . ?
C13 H13 0.93 . ?
C14 C15 1.408(3) . ?
C14 H14 0.93 . ?
C15 C16 1.404(3) . ?
C16 C17 1.345(3) . ?
C16 H16 0.93 . ?
C17 C18 1.423(3) . ?
C17 H17 0.93 . ?
C18 P1 1.811(2) . ?
C19 C24 1.391(3) . ?
C19 C20 1.396(3) . ?
C19 P1 1.810(2) . ?
C20 C21 1.382(3) . ?
C20 H20 0.93 . ?
C21 C22 1.385(4) . ?
C21 H21 0.93 . ?
C22 C23 1.378(4) . ?
C22 H22 0.93 . ?
C23 C24 1.385(3) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 C30 1.380(3) . ?
C25 C26 1.394(3) . ?
C25 P1 1.797(2) . ?
C26 C27 1.374(3) . ?
C26 H26 0.93 . ?
C27 C28 1.366(4) . ?
C27 H27 0.93 . ?
C28 C29 1.376(4) . ?
C28 H28 0.93 . ?
C29 C30 1.384(3) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C31 P1 1.739(2) . ?
C31 Pd1 2.156(2) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 N3 1.476(3) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 N3 1.477(3) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 C41 1.504(3) . ?
C34 N3 1.514(3) . ?
C34 C35 1.518(3) . ?
C34 H34 0.98 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 C37 1.395(3) . ?
C36 C41 1.402(3) . ?
C36 Pd1 2.015(2) . ?
C37 C38 1.380(3) . ?
C37 H37 0.93 . ?
C38 C39 1.375(4) . ?
C38 H38 0.93 . ?
C39 C40 1.380(3) . ?
C39 H39 0.93 . ?
C40 C41 1.391(3) . ?
C40 H40 0.93 . ?
C100 Cl1 1.739(3) . ?
C100 Cl2 1.752(3) . ?
C100 H10A 0.97 . ?
C100 H10B 0.97 . ?
C102 F2 1.314(4) . ?
C102 F3 1.314(4) . ?
C102 F1 1.322(3) . ?
C102 S1 1.791(3) . ?
N3 Pd1 2.1319(16) . ?
O1 S1 1.419(3) . ?
O2 S1 1.433(2) . ?
O3 S1 1.430(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.86(16) . . ?
N1 C1 Pd1 123.73(14) . . ?
N2 C1 Pd1 130.41(14) . . ?
C3 C2 C7 121.4(2) . . ?
C3 C2 N2 132.7(2) . . ?
C7 C2 N2 105.79(17) . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 117.1(2) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C6 C7 N1 132.06(19) . . ?
C6 C7 C2 121.7(2) . . ?
N1 C7 C2 106.18(17) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C18 C9 C10 121.81(18) . . ?
C18 C9 N2 119.64(18) . . ?
C10 C9 N2 118.54(17) . . ?
C9 C10 C11 122.88(19) . . ?
C9 C10 C15 118.3(2) . . ?
C11 C10 C15 118.7(2) . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 121.9(2) . . ?
C16 C15 C10 119.0(2) . . ?
C14 C15 C10 119.1(2) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C9 C18 C17 118.12(19) . . ?
C9 C18 P1 123.38(15) . . ?
C17 C18 P1 118.25(16) . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 P1 119.21(16) . . ?
C20 C19 P1 121.93(17) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120 . . ?
C22 C21 H21 120 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C23 C24 C19 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 119.8(2) . . ?
C30 C25 P1 121.01(16) . . ?
C26 C25 P1 119.18(16) . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.1(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.3(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
P1 C31 Pd1 114.05(11) . . ?
P1 C31 H31A 108.7 . . ?
Pd1 C31 H31A 108.7 . . ?
P1 C31 H31B 108.7 . . ?
Pd1 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C34 N3 108.21(19) . . ?
C41 C34 C35 114.0(2) . . ?
N3 C34 C35 113.9(2) . . ?
C41 C34 H34 106.8 . . ?
N3 C34 H34 106.8 . . ?
C35 C34 H34 106.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 117.6(2) . . ?
C37 C36 Pd1 128.67(16) . . ?
C41 C36 Pd1 113.10(16) . . ?
C38 C37 C36 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120 . . ?
C41 C40 H40 120 . . ?
C40 C41 C36 120.7(2) . . ?
C40 C41 C34 123.0(2) . . ?
C36 C41 C34 116.2(2) . . ?
Cl1 C100 Cl2 111.58(16) . . ?
Cl1 C100 H10A 109.3 . . ?
Cl2 C100 H10A 109.3 . . ?
Cl1 C100 H10B 109.3 . . ?
Cl2 C100 H10B 109.3 . . ?
H10A C100 H10B 108 . . ?
F2 C102 F3 106.0(3) . . ?
F2 C102 F1 109.2(3) . . ?
F3 C102 F1 107.5(3) . . ?
F2 C102 S1 111.3(2) . . ?
F3 C102 S1 112.3(2) . . ?
F1 C102 S1 110.3(2) . . ?
C1 N1 C7 111.40(16) . . ?
C1 N1 C8 124.84(17) . . ?
C7 N1 C8 123.45(17) . . ?
C1 N2 C2 110.74(16) . . ?
C1 N2 C9 122.99(16) . . ?
C2 N2 C9 125.59(17) . . ?
C32 N3 C33 109.23(18) . . ?
C32 N3 C34 108.75(17) . . ?
C33 N3 C34 111.54(17) . . ?
C32 N3 Pd1 110.52(13) . . ?
C33 N3 Pd1 111.87(13) . . ?
C34 N3 Pd1 104.84(13) . . ?
C31 P1 C25 111.48(10) . . ?
C31 P1 C19 114.33(10) . . ?
C25 P1 C19 107.19(10) . . ?
C31 P1 C18 109.37(10) . . ?
C25 P1 C18 109.75(10) . . ?
C19 P1 C18 104.44(10) . . ?
O1 S1 O3 116.3(2) . . ?
O1 S1 O2 114.43(17) . . ?
O3 S1 O2 115.30(16) . . ?
O1 S1 C102 102.62(17) . . ?
O3 S1 C102 101.68(19) . . ?
O2 S1 C102 103.61(14) . . ?
C1 Pd1 C36 90.67(8) . . ?
C1 Pd1 N3 167.87(7) . . ?
C36 Pd1 N3 82.22(8) . . ?
C1 Pd1 C31 95.10(8) . . ?
C36 Pd1 C31 170.42(8) . . ?
N3 Pd1 C31 93.33(7) . . ?

# Attachment 'CIF_compound_9b.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 735098'

_audit_creation_date             09-06-04
_audit_creation_method           CRYSTALS_ver_12.86

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.
;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#
# End of 'script/refcif-b.dat'
#end of refcif
_cell_length_a                   11.5754(9)
_cell_length_b                   20.3835(17)
_cell_length_c                   26.4657(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.148(3)
_cell_angle_gamma                90
_cell_volume                     6244.5(8)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            8

# Given Formula = C124 H100 Cl8 N8 P4 Pd4
# Dc = 1.35 Fooo = 2312.00 Mu = 8.38 M = 2535.33
# Found Formula = C120 Cl8 N8 P4 Pd4
# Dc = 1.27 FOOO = 2312.00 Mu = 8.34 M = 2386.49

_chemical_formula_sum            'C31 H25 Cl2 N2 P Pd'
_chemical_formula_moiety         'C31 H25 Cl2 N2 P Pd'
_chemical_compound_source        ?
_chemical_formula_weight         633.83

_cell_measurement_reflns_used    8845
_cell_measurement_theta_min      2
_cell_measurement_theta_max      21
_cell_measurement_temperature    180

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.25

_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    0.838

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            55763
_reflns_number_total             14895
_diffrn_reflns_av_R_equivalents  0.066
# Number of reflections with Friedels Law is 55711
# Number of reflections without Friedels Law is 14895
# Theoretical number of reflections is about 7534

_diffrn_reflns_theta_min         0.769
_diffrn_reflns_theta_max         21.873
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        21.873
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -21
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -7.46
_refine_diff_density_max         12.83

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         11272
_refine_ls_number_restraints     1
_refine_ls_number_parameters     578
_oxford_refine_ls_R_factor_ref   0.1892
_refine_ls_wR_factor_ref         0.2090
_refine_ls_goodness_of_fit_ref   2.8128
_refine_ls_shift/su_max          1.841055

# The values computed from all data
_oxford_reflns_number_all        14793
_refine_ls_R_factor_all          0.2178
_refine_ls_wR_factor_all         0.2396

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                12420
_refine_ls_R_factor_gt           0.1966
_refine_ls_wR_factor_gt          0.2144

# The Flack parameter was determined before Friedel pairs were merged
_refine_ls_abs_structure_Flack   0.17(13)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept Unit Weights
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Pd1 Pd -0.1932(2) 0.1064(2) 0.94067(11) 0.0340(8) 1.0000 Uiso . . . . . . .
Pd2 Pd 0.1812(2) 0.2367(2) 0.43919(10) 0.0317(7) 1.0000 Uiso . . . . . . .
Pd3 Pd 0.6640(3) 0.1281(2) 1.25174(13) 0.0536(10) 1.0000 Uiso . . . . . . .
Pd4 Pd -0.6737(3) 0.2286(3) 0.75201(14) 0.0679(11) 1.0000 Uiso . . . . . . .
Cl5 Cl 0.3694(9) 0.2765(6) 0.4246(4) 0.048(3) 1.0000 Uiso . . . . . . .
Cl6 Cl -0.3822(9) 0.0632(6) 0.9284(4) 0.053(3) 1.0000 Uiso . . . . . . .
Cl7 Cl 0.2184(9) 0.1356(6) 0.4036(4) 0.056(3) 1.0000 Uiso . . . . . . .
P8 P 0.0391(9) 0.3266(6) 0.5199(4) 0.037(2) 1.0000 Uiso . . . . . . .
P9 P -0.4958(10) 0.3097(6) 0.6820(5) 0.050(3) 1.0000 Uiso . . . . . . .
P10 P -0.0396(11) 0.0201(7) 1.0200(5) 0.056(3) 1.0000 Uiso . . . . . . .
Cl11 Cl -0.2369(10) 0.2078(6) 0.9065(5) 0.063(3) 1.0000 Uiso . . . . . . .
Cl12 Cl 0.7246(11) 0.2361(8) 1.2767(5) 0.081(4) 1.0000 Uiso . . . . . . .
Cl13 Cl 0.8409(13) 0.0773(8) 1.2724(6) 0.086(4) 1.0000 Uiso . . . . . . .
P14 P 0.4994(11) 0.0379(7) 1.1785(5) 0.056(3) 1.0000 Uiso . . . . . . .
Cl16 Cl -0.7515(14) 0.1226(9) 0.7737(6) 0.108(5) 1.0000 Uiso . . . . . . .
Cl19 Cl -0.8463(17) 0.2871(10) 0.7693(7) 0.119(6) 1.0000 Uiso . . . . . . .
N21 N -0.057(2) 0.1991(14) 0.4145(10) 0.027(7) 1.0000 Uiso . . . . . . .
N22 N -0.030(2) 0.1833(13) 0.4899(10) 0.021(6) 1.0000 Uiso . . . . . . .
N23 N 0.014(2) 0.1569(15) 0.9920(11) 0.034(8) 1.0000 Uiso . . . . . . .
N24 N 0.468(3) 0.1889(16) 1.1928(12) 0.040(8) 1.0000 Uiso . . . . . . .
C3 C 0.053(3) 0.136(2) 0.5678(15) 0.048(11) 1.0000 Uiso . . . . . . .
N26 N 0.036(3) 0.1491(17) 0.9138(12) 0.044(9) 1.0000 Uiso . . . . . . .
C27 C -0.531(3) 0.1858(19) 0.6452(14) 0.034(9) 1.0000 Uiso . . . . . . .
C4 C -0.330(3) 0.140(2) 0.4973(15) 0.045(11) 1.0000 Uiso . . . . . . .
C31 C -0.111(3) 0.1968(17) 1.1213(12) 0.021(8) 1.0000 Uiso . . . . . . .
C32 C -0.043(3) 0.1510(19) 1.0444(14) 0.035(10) 1.0000 Uiso . . . . . . .
C5 C 0.027(3) 0.1949(19) 0.5423(14) 0.033(9) 1.0000 Uiso . . . . . . .
C33 C -0.054(2) 0.0972(16) 1.0603(11) 0.016(7) 1.0000 Uiso . . . . . . .
C34 C 0.107(4) -0.002(2) 0.9422(16) 0.047(11) 1.0000 Uiso . . . . . . .
N34 N -0.487(3) 0.1596(17) 0.6966(13) 0.046(9) 1.0000 Uiso . . . . . . .
C35 C 0.251(3) 0.176(2) 0.9135(15) 0.041(10) 1.0000 Uiso . . . . . . .
C36 C 0.355(4) 0.046(3) 1.204(2) 0.071(15) 1.0000 Uiso . . . . . . .
C6 C -0.164(2) 0.1788(15) 0.4355(11) 0.014(7) 1.0000 Uiso . . . . . . .
N38 N 0.432(3) 0.1835(19) 1.2714(14) 0.056(10) 1.0000 Uiso . . . . . . .
C37 C -0.577(4) 0.281(2) 0.5892(17) 0.059(12) 1.0000 Uiso . . . . . . .
C41 C 0.125(3) 0.1787(17) 0.9851(13) 0.026(8) 1.0000 Uiso . . . . . . .
C42 C 0.139(3) 0.1735(18) 0.9316(13) 0.025(8) 1.0000 Uiso . . . . . . .
C43 C -0.154(3) 0.020(2) 0.9764(15) 0.041(10) 1.0000 Uiso . . . . . . .
C44 C -0.542(3) 0.246(2) 0.6362(14) 0.040(10) 1.0000 Uiso . . . . . . .
C45 C -0.271(4) 0.174(2) 0.4108(18) 0.060(13) 1.0000 Uiso . . . . . . .
C46 C -0.142(3) 0.1692(17) 0.4848(12) 0.024(8) 1.0000 Uiso . . . . . . .
C47 C -0.126(3) 0.146(2) 1.1301(15) 0.042(11) 1.0000 Uiso . . . . . . .
C48 C 0.059(4) 0.263(3) 0.563(2) 0.073(15) 1.0000 Uiso . . . . . . .
C49 C -0.585(5) 0.081(3) 0.626(2) 0.076(16) 1.0000 Uiso . . . . . . .
C50 C 0.108(4) 0.257(2) 0.6124(17) 0.053(12) 1.0000 Uiso . . . . . . .
C52 C -0.030(3) 0.2105(17) 0.3603(13) 0.027(8) 1.0000 Uiso . . . . . . .
C53 C 0.516(3) 0.166(2) 1.1472(15) 0.040(10) 1.0000 Uiso . . . . . . .
C54 C 0.017(2) 0.2030(15) 0.4493(10) 0.010(7) 1.0000 Uiso . . . . . . .
C55 C -0.104(3) 0.3334(17) 0.4923(12) 0.021(8) 1.0000 Uiso . . . . . . .
C56 C 0.095(4) 0.007(3) 0.993(2) 0.068(14) 1.0000 Uiso . . . . . . .
C57 C -0.274(3) 0.262(2) 0.6781(15) 0.043(10) 1.0000 Uiso . . . . . . .
C58 C 0.313(4) 0.024(3) 1.0013(19) 0.067(14) 1.0000 Uiso . . . . . . .
C59 C 0.567(4) 0.079(2) 1.0853(19) 0.069(14) 1.0000 Uiso . . . . . . .
N60 N -0.457(3) 0.1628(19) 0.7771(14) 0.058(10) 1.0000 Uiso . . . . . . .
C61 C 0.105(3) 0.143(2) 0.6211(15) 0.047(11) 1.0000 Uiso . . . . . . .
C62 C 0.018(4) 0.137(2) 0.8555(17) 0.060(12) 1.0000 Uiso . . . . . . .
C63 C -0.202(3) 0.311(2) 0.5188(16) 0.043(11) 1.0000 Uiso . . . . . . .
C64 C -0.066(3) 0.212(2) 1.0682(15) 0.046(11) 1.0000 Uiso . . . . . . .
C65 C 0.526(6) 0.100(4) 1.134(3) 0.12(2) 1.0000 Uiso . . . . . . .
C66 C 0.547(4) 0.210(3) 1.1148(19) 0.068(14) 1.0000 Uiso . . . . . . .
C69 C 0.122(4) 0.450(2) 0.5538(17) 0.052(12) 1.0000 Uiso . . . . . . .
C70 C 0.357(3) 0.206(2) 1.1999(15) 0.044(10) 1.0000 Uiso . . . . . . .
C71 C 0.262(4) 0.066(2) 1.1749(16) 0.049(11) 1.0000 Uiso . . . . . . .
C72 C -0.038(4) 0.276(3) 1.0495(18) 0.058(13) 1.0000 Uiso . . . . . . .
C73 C 0.128(5) 0.089(3) 0.652(2) 0.075(16) 1.0000 Uiso . . . . . . .
C74 C -0.314(3) 0.334(2) 0.4462(15) 0.040(11) 1.0000 Uiso . . . . . . .
C75 C 0.302(7) 0.022(4) 0.931(3) 0.13(3) 1.0000 Uiso . . . . . . .
C76 C 0.026(3) 0.0826(19) 0.5549(14) 0.033(10) 1.0000 Uiso . . . . . . .
C77 C -0.273(6) 0.093(3) 0.781(2) 0.10(2) 1.0000 Uiso . . . . . . .
C78 C -0.543(6) 0.183(3) 0.739(2) 0.10(2) 1.0000 Uiso . . . . . . .
C79 C 0.048(4) 0.024(3) 0.5810(19) 0.066(14) 1.0000 Uiso . . . . . . .
C80 C 0.216(3) 0.2023(18) 1.0114(13) 0.030(9) 1.0000 Uiso . . . . . . .
C81 C -0.603(4) 0.225(3) 0.5554(18) 0.071(14) 1.0000 Uiso . . . . . . .
C82 C 0.591(5) 0.205(3) 1.061(2) 0.081(16) 1.0000 Uiso . . . . . . .
C84 C -0.222(3) 0.1512(18) 0.5167(14) 0.032(9) 1.0000 Uiso . . . . . . .
C85 C 0.123(4) 0.502(2) 0.5757(16) 0.048(11) 1.0000 Uiso . . . . . . .
C86 C 0.146(3) 0.3237(19) 0.4756(14) 0.033(9) 1.0000 Uiso . . . . . . .
C87 C -0.653(5) 0.064(3) 0.544(2) 0.084(17) 1.0000 Uiso . . . . . . .
C88 C -0.035(3) 0.1439(16) 0.9492(11) 0.016(7) 1.0000 Uiso . . . . . . .
C89 C 0.195(4) 0.033(2) 1.0153(18) 0.053(12) 1.0000 Uiso . . . . . . .
C90 C -0.310(4) 0.108(3) 0.6697(17) 0.060(12) 1.0000 Uiso . . . . . . .
C91 C -0.118(5) -0.158(3) 1.082(2) 0.085(17) 1.0000 Uiso . . . . . . .
C92 C 0.124(3) 0.206(2) 0.6374(15) 0.039(10) 1.0000 Uiso . . . . . . .
C93 C 0.578(5) -0.085(3) 1.139(2) 0.076(16) 1.0000 Uiso . . . . . . .
C94 C -0.568(4) 0.136(3) 0.6112(18) 0.063(13) 1.0000 Uiso . . . . . . .
C95 C 0.340(3) 0.196(2) 0.9450(15) 0.037(10) 1.0000 Uiso . . . . . . .
C96 C 0.152(6) 0.070(4) 1.253(3) 0.11(2) 1.0000 Uiso . . . . . . .
C97 C 0.347(4) 0.210(2) 1.2509(19) 0.064(14) 1.0000 Uiso . . . . . . .
C98 C -0.127(4) 0.255(2) 1.1479(17) 0.057(12) 1.0000 Uiso . . . . . . .
C100 C -0.359(4) 0.150(2) 0.4455(18) 0.058(13) 1.0000 Uiso . . . . . . .
C101 C -0.627(5) 0.039(3) 0.582(3) 0.090(19) 1.0000 Uiso . . . . . . .
C102 C -0.309(5) 0.311(3) 0.500(2) 0.074(16) 1.0000 Uiso . . . . . . .
C103 C -0.054(5) -0.050(3) 1.053(2) 0.080(17) 1.0000 Uiso . . . . . . .
C105 C -0.031(5) -0.167(3) 1.114(2) 0.075(15) 1.0000 Uiso . . . . . . .
C106 C 0.528(5) 0.161(3) 1.235(2) 0.075(15) 1.0000 Uiso . . . . . . .
C108 C 0.220(4) 0.001(3) 0.9166(19) 0.066(14) 1.0000 Uiso . . . . . . .
C109 C 0.311(4) 0.221(2) 0.9914(16) 0.054(12) 1.0000 Uiso . . . . . . .
C110 C 0.054(3) 0.3991(18) 0.5538(14) 0.032(10) 1.0000 Uiso . . . . . . .
C112 C -0.057(5) 0.316(3) 1.081(2) 0.085(17) 1.0000 Uiso . . . . . . .
C113 C 0.289(4) 0.235(3) 1.1610(16) 0.060(12) 1.0000 Uiso . . . . . . .
C114 C -0.354(3) 0.293(2) 0.7084(15) 0.044(10) 1.0000 Uiso . . . . . . .
C115 C 0.458(5) 0.169(3) 1.330(2) 0.083(16) 1.0000 Uiso . . . . . . .
C117 C 0.560(5) 0.276(3) 1.125(2) 0.088(17) 1.0000 Uiso . . . . . . .
C119 C -0.383(4) 0.135(2) 0.7039(17) 0.058(12) 1.0000 Uiso . . . . . . .
C121 C -0.367(5) 0.120(3) 0.756(2) 0.083(16) 1.0000 Uiso . . . . . . .
C123 C 0.574(6) -0.131(4) 1.118(3) 0.10(2) 1.0000 Uiso . . . . . . .
C124 C -0.118(4) 0.348(2) 0.4439(19) 0.065(14) 1.0000 Uiso . . . . . . .
C125 C 0.279(7) 0.263(4) 1.272(3) 0.14(3) 1.0000 Uiso . . . . . . .
C126 C 0.599(4) 0.131(2) 1.0506(17) 0.061(13) 1.0000 Uiso . . . . . . .
C129 C -0.128(6) -0.094(3) 1.047(3) 0.11(2) 1.0000 Uiso . . . . . . .
C130 C -0.354(5) 0.316(3) 0.763(2) 0.084(18) 1.0000 Uiso . . . . . . .
C131 C -0.222(4) 0.350(2) 0.4189(16) 0.050(12) 1.0000 Uiso . . . . . . .
C132 C 0.503(5) -0.030(3) 1.136(2) 0.079(16) 1.0000 Uiso . . . . . . .
C133 C 0.584(5) 0.337(3) 1.095(2) 0.085(17) 1.0000 Uiso . . . . . . .
C135 C 0.341(5) 0.035(3) 1.256(2) 0.078(16) 1.0000 Uiso . . . . . . .
C136 C -0.642(5) 0.116(3) 0.529(2) 0.082(16) 1.0000 Uiso . . . . . . .
C138 C 0.364(7) -0.063(4) 1.118(3) 0.14(3) 1.0000 Uiso . . . . . . .
C140 C 0.358(4) -0.128(3) 1.099(2) 0.070(14) 1.0000 Uiso . . . . . . .
C141 C -0.182(9) 0.089(5) 0.741(4) 0.19(4) 1.0000 Uiso . . . . . . .
C142 C 0.179(5) 0.254(3) 1.187(3) 0.10(2) 1.0000 Uiso . . . . . . .
C144 C 0.461(5) -0.166(3) 1.099(2) 0.077(15) 1.0000 Uiso . . . . . . .
C145 C 0.024(6) -0.044(4) 1.112(3) 0.12(2) 1.0000 Uiso . . . . . . .
C146 C 0.159(6) 0.260(3) 1.242(3) 0.10(2) 1.0000 Uiso . . . . . . .
C147 C -0.234(4) 0.300(3) 0.783(2) 0.072(15) 1.0000 Uiso . . . . . . .
C151 C 0.043(7) -0.127(4) 1.120(3) 0.13(3) 1.0000 Uiso . . . . . . .
C155 C -0.148(5) 0.260(3) 0.694(2) 0.080(16) 1.0000 Uiso . . . . . . .
C162 C -0.212(6) 0.083(3) 0.692(3) 0.11(2) 1.0000 Uiso . . . . . . .
C164 C 0.159(7) 0.097(5) 1.197(3) 0.15(3) 1.0000 Uiso . . . . . . .
C173 C -0.146(7) 0.260(4) 0.749(3) 0.12(3) 1.0000 Uiso . . . . . . .
C25 C -0.109(4) 0.086(2) 1.1103(18) 0.067(14) 1.0000 Uiso . . . . . . .
C28 C -0.569(4) 0.430(3) 0.6452(19) 0.070(14) 1.0000 Uiso . . . . . . .
C39 C -0.130(5) 0.319(3) 1.132(2) 0.089(18) 1.0000 Uiso . . . . . . .
C1 C -0.431(7) 0.495(4) 0.594(3) 0.14(3) 1.0000 Uiso . . . . . . .
C29 C -0.378(6) 0.422(4) 0.633(3) 0.11(2) 1.0000 Uiso . . . . . . .
C2 C -0.560(7) 0.494(4) 0.614(3) 0.12(3) 1.0000 Uiso . . . . . . .
C30 C -0.484(9) 0.372(5) 0.672(4) 0.18(4) 1.0000 Uiso . . . . . . .
C15 C 0.637(3) 0.264(2) 1.0340(15) 0.038(10) 1.0000 Uiso . . . . . . .
C8 C -0.603(4) 0.164(2) 0.5626(18) 0.058(13) 1.0000 Uiso . . . . . . .
C7 C 0.107(6) 0.024(3) 0.632(3) 0.10(2) 1.0000 Uiso . . . . . . .
C9 C 0.230(8) 0.037(4) 1.272(3) 0.15(3) 1.0000 Uiso . . . . . . .
C10 C -0.614(9) 0.297(6) 0.742(4) 0.23(4) 1.0000 Uiso . . . . . . .
C12 C 0.025(5) 0.507(3) 0.617(2) 0.086(17) 1.0000 Uiso . . . . . . .
C11 C 0.651(8) 0.054(4) 1.229(3) 0.18(3) 1.0000 Uiso . . . . . . .
C13 C 0.624(5) 0.311(3) 1.045(2) 0.086(18) 1.0000 Uiso . . . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . Cl6 . 2.379(11) yes
Pd1 . P10 . 3.263(13) yes
Pd1 . Cl11 . 2.313(13) yes
Pd1 . C43 . 2.04(4) yes
Pd1 . C88 . 2.00(3) yes
Pd2 . Cl5 . 2.356(11) yes
Pd2 . Cl7 . 2.307(12) yes
Pd2 . C54 . 2.04(3) yes
Pd2 . C86 . 2.06(4) yes
Pd3 . Cl12 . 2.403(16) yes
Pd3 . Cl13 . 2.356(15) yes
Pd3 . P14 . 3.278(13) yes
Pd3 . C106 . 1.78(5) yes
Pd3 . C11 . 1.63(9) yes
Pd4 . P9 . 3.228(13) yes
Pd4 . Cl16 . 2.411(19) yes
Pd4 . Cl19 . 2.37(2) yes
Pd4 . C78 . 1.81(7) yes
Pd4 . C10 . 1.58(11) yes
P8 . C48 . 1.75(5) yes
P8 . C55 . 1.82(3) yes
P8 . C86 . 1.71(4) yes
P8 . C110 . 1.73(4) yes
P9 . C44 . 1.85(4) yes
P9 . C114 . 1.81(4) yes
P9 . C30 . 1.30(11) yes
P9 . C10 . 2.11(11) yes
P10 . C33 . 1.91(3) yes
P10 . C43 . 1.75(4) yes
P10 . C56 . 1.73(5) yes
P10 . C103 . 1.70(6) yes
P14 . C36 . 1.81(5) yes
P14 . C65 . 1.74(7) yes
P14 . C132 . 1.79(6) yes
P14 . C11 . 2.22(9) yes
N21 . C6 . 1.42(4) yes
N21 . C52 . 1.49(4) yes
N21 . C54 . 1.26(4) yes
N22 . C5 . 1.55(4) yes
N22 . C46 . 1.34(4) yes
N22 . C54 . 1.27(4) yes
N23 . C32 . 1.54(5) yes
N23 . C41 . 1.38(4) yes
N23 . C88 . 1.29(4) yes
N24 . C53 . 1.41(5) yes
N24 . C70 . 1.35(5) yes
N24 . C106 . 1.42(6) yes
C3 . C5 . 1.40(6) yes
C3 . C61 . 1.54(6) yes
C3 . C76 . 1.19(5) yes
N26 . C42 . 1.37(5) yes
N26 . C62 . 1.58(5) yes
N26 . C88 . 1.26(4) yes
C27 . N34 . 1.55(5) yes
C27 . C44 . 1.26(5) yes
C27 . C94 . 1.43(6) yes
C4 . C84 . 1.36(5) yes
C4 . C100 . 1.43(6) yes
C31 . C47 . 1.08(5) yes
C31 . C64 . 1.53(5) yes
C31 . C98 . 1.39(5) yes
C32 . C33 . 1.18(5) yes
C32 . C64 . 1.41(5) yes
C5 . C48 . 1.54(6) yes
C33 . C25 . 1.49(6) yes
C34 . C56 . 1.36(6) yes
C34 . C108 . 1.47(6) yes
N34 . C78 . 1.38(7) yes
N34 . C119 . 1.31(5) yes
C35 . C42 . 1.39(5) yes
C35 . C95 . 1.39(6) yes
C36 . C71 . 1.37(6) yes
C36 . C135 . 1.40(7) yes
C6 . C45 . 1.40(5) yes
C6 . C46 . 1.34(4) yes
N38 . C97 . 1.25(6) yes
N38 . C106 . 1.54(6) yes
N38 . C115 . 1.61(6) yes
C37 . C44 . 1.49(6) yes
C37 . C81 . 1.49(7) yes
C41 . C42 . 1.43(5) yes
C41 . C80 . 1.34(5) yes
C45 . C100 . 1.46(6) yes
C46 . C84 . 1.31(5) yes
C47 . C25 . 1.35(6) yes
C48 . C50 . 1.42(6) yes
C49 . C94 . 1.19(6) yes
C49 . C101 . 1.52(8) yes
C50 . C92 . 1.23(5) yes
C53 . C65 . 1.39(8) yes
C53 . C66 . 1.30(6) yes
C55 . C63 . 1.41(5) yes
C55 . C124 . 1.33(6) yes
C56 . C89 . 1.41(6) yes
C57 . C114 . 1.38(5) yes
C57 . C155 . 1.52(6) yes
C58 . C89 . 1.42(6) yes
C59 . C65 . 1.45(8) yes
C59 . C126 . 1.44(6) yes
N60 . C78 . 1.48(7) yes
N60 . C121 . 1.46(6) yes
C61 . C73 . 1.39(6) yes
C61 . C92 . 1.39(6) yes
C63 . C102 . 1.33(6) yes
C64 . C72 . 1.44(6) yes
C66 . C82 . 1.53(7) yes
C66 . C117 . 1.38(7) yes
C69 . C85 . 1.20(6) yes
C69 . C110 . 1.31(5) yes
C70 . C97 . 1.36(6) yes
C70 . C113 . 1.42(6) yes
C71 . C164 . 1.47(9) yes
C72 . C112 . 1.18(7) yes
C73 . C7 . 1.44(8) yes
C74 . C102 . 1.51(7) yes
C74 . C131 . 1.34(6) yes
C75 . C108 . 1.11(8) yes
C76 . C79 . 1.41(6) yes
C77 . C121 . 1.39(8) yes
C77 . C141 . 1.48(11) yes
C79 . C7 . 1.51(8) yes
C80 . C109 . 1.29(5) yes
C81 . C8 . 1.25(7) yes
C82 . C126 . 1.54(7) yes
C82 . C15 . 1.49(7) yes
C85 . C12 . 1.59(7) yes
C87 . C101 . 1.16(7) yes
C87 . C136 . 1.15(7) yes
C90 . C119 . 1.35(6) yes
C90 . C162 . 1.38(7) yes
C91 . C105 . 1.33(7) yes
C91 . C129 . 1.60(8) yes
C93 . C123 . 1.08(7) yes
C93 . C132 . 1.43(7) yes
C94 . C8 . 1.46(6) yes
C95 . C109 . 1.37(6) yes
C96 . C164 . 1.59(10) yes
C96 . C9 . 1.23(10) yes
C97 . C125 . 1.44(9) yes
C98 . C39 . 1.38(7) yes
C103 . C129 . 1.24(8) yes
C103 . C145 . 1.79(9) yes
C105 . C151 . 1.19(9) yes
C112 . C39 . 1.60(8) yes
C113 . C142 . 1.50(7) yes
C114 . C130 . 1.52(7) yes
C117 . C133 . 1.51(8) yes
C119 . C121 . 1.43(7) yes
C123 . C144 . 1.57(8) yes
C124 . C131 . 1.36(6) yes
C125 . C146 . 1.60(10) yes
C130 . C147 . 1.52(7) yes
C132 . C138 . 1.81(9) yes
C133 . C13 . 1.51(8) yes
C135 . C9 . 1.35(9) yes
C136 . C8 . 1.40(7) yes
C138 . C140 . 1.41(9) yes
C140 . C144 . 1.42(7) yes
C141 . C162 . 1.36(11) yes
C142 . C146 . 1.47(8) yes
C145 . C151 . 1.73(10) yes
C147 . C173 . 1.59(9) yes
C155 . C173 . 1.45(8) yes
C28 . C2 . 1.53(9) yes
C28 . C30 . 1.70(11) yes
C1 . C2 . 1.58(10) yes
C15 . C13 . 1.01(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl6 . Pd1 . P10 . 112.8(4) yes
Cl6 . Pd1 . Cl11 . 94.4(4) yes
P10 . Pd1 . Cl11 . 148.4(4) yes
Cl6 . Pd1 . C43 . 87.2(11) yes
P10 . Pd1 . C43 . 28.2(11) yes
Cl11 . Pd1 . C43 . 175.4(12) yes
Cl6 . Pd1 . C88 . 178.4(9) yes
P10 . Pd1 . C88 . 68.6(9) yes
Cl11 . Pd1 . C88 . 84.3(10) yes
C43 . Pd1 . C88 . 94.2(14) yes
Cl5 . Pd2 . Cl7 . 93.8(4) yes
Cl5 . Pd2 . C54 . 178.0(8) yes
Cl7 . Pd2 . C54 . 85.8(9) yes
Cl5 . Pd2 . C86 . 88.0(10) yes
Cl7 . Pd2 . C86 . 176.1(11) yes
C54 . Pd2 . C86 . 92.5(13) yes
Cl12 . Pd3 . Cl13 . 94.9(5) yes
Cl12 . Pd3 . P14 . 147.7(4) yes
Cl13 . Pd3 . P14 . 113.2(5) yes
Cl12 . Pd3 . C106 . 88.9(18) yes
Cl13 . Pd3 . C106 . 176.2(18) yes
P14 . Pd3 . C106 . 63.0(18) yes
Cl12 . Pd3 . C11 . 168(3) yes
Cl13 . Pd3 . C11 . 76(3) yes
P14 . Pd3 . C11 . 38(3) yes
C106 . Pd3 . C11 . 100(4) yes
P9 . Pd4 . Cl16 . 146.6(5) yes
P9 . Pd4 . Cl19 . 113.1(6) yes
Cl16 . Pd4 . Cl19 . 95.1(7) yes
P9 . Pd4 . C78 . 67(2) yes
Cl16 . Pd4 . C78 . 84(2) yes
Cl19 . Pd4 . C78 . 179(2) yes
P9 . Pd4 . C10 . 34(4) yes
Cl16 . Pd4 . C10 . 175(4) yes
Cl19 . Pd4 . C10 . 87(4) yes
C78 . Pd4 . C10 . 93(5) yes
C48 . P8 . C55 . 116(2) yes
C48 . P8 . C86 . 109(2) yes
C55 . P8 . C86 . 112.9(16) yes
C48 . P8 . C110 . 106(2) yes
C55 . P8 . C110 . 103.2(17) yes
C86 . P8 . C110 . 108.4(18) yes
Pd4 . P9 . C44 . 80.6(12) yes
Pd4 . P9 . C114 . 105.3(14) yes
C44 . P9 . C114 . 112.3(19) yes
Pd4 . P9 . C30 . 133(5) yes
C44 . P9 . C30 . 125(5) yes
C114 . P9 . C30 . 99(5) yes
Pd4 . P9 . C10 . 25(3) yes
C44 . P9 . C10 . 103(3) yes
C114 . P9 . C10 . 106(3) yes
C30 . P9 . C10 . 110(6) yes
Pd1 . P10 . C33 . 82.5(10) yes
Pd1 . P10 . C43 . 33.4(14) yes
C33 . P10 . C43 . 107.5(17) yes
Pd1 . P10 . C56 . 107.8(18) yes
C33 . P10 . C56 . 116(2) yes
C43 . P10 . C56 . 114(2) yes
Pd1 . P10 . C103 . 138(2) yes
C33 . P10 . C103 . 114(2) yes
C43 . P10 . C103 . 106(2) yes
C56 . P10 . C103 . 100(3) yes
Pd3 . P14 . C36 . 105.4(18) yes
Pd3 . P14 . C65 . 84(2) yes
C36 . P14 . C65 . 110(3) yes
Pd3 . P14 . C132 . 142.5(18) yes
C36 . P14 . C132 . 109(3) yes
C65 . P14 . C132 . 98(3) yes
Pd3 . P14 . C11 . 27(2) yes
C36 . P14 . C11 . 119(3) yes
C65 . P14 . C11 . 99(3) yes
C132 . P14 . C11 . 118(3) yes
C6 . N21 . C52 . 128(3) yes
C6 . N21 . C54 . 109(3) yes
C52 . N21 . C54 . 123(3) yes
C5 . N22 . C46 . 122(3) yes
C5 . N22 . C54 . 122(3) yes
C46 . N22 . C54 . 113(3) yes
C32 . N23 . C41 . 123(3) yes
C32 . N23 . C88 . 126(3) yes
C41 . N23 . C88 . 111(3) yes
C53 . N24 . C70 . 126(3) yes
C53 . N24 . C106 . 110(3) yes
C70 . N24 . C106 . 117(4) yes
C5 . C3 . C61 . 117(4) yes
C5 . C3 . C76 . 126(4) yes
C61 . C3 . C76 . 116(4) yes
C42 . N26 . C62 . 120(3) yes
C42 . N26 . C88 . 110(3) yes
C62 . N26 . C88 . 129(3) yes
N34 . C27 . C44 . 122(4) yes
N34 . C27 . C94 . 114(4) yes
C44 . C27 . C94 . 123(4) yes
C84 . C4 . C100 . 123(4) yes
C47 . C31 . C64 . 117(4) yes
C47 . C31 . C98 . 133(4) yes
C64 . C31 . C98 . 110(3) yes
N23 . C32 . C33 . 116(3) yes
N23 . C32 . C64 . 114(3) yes
C33 . C32 . C64 . 130(4) yes
N22 . C5 . C3 . 113(3) yes
N22 . C5 . C48 . 124(3) yes
C3 . C5 . C48 . 123(3) yes
P10 . C33 . C32 . 124(3) yes
P10 . C33 . C25 . 114(3) yes
C32 . C33 . C25 . 120(4) yes
C56 . C34 . C108 . 123(4) yes
C27 . N34 . C78 . 116(4) yes
C27 . N34 . C119 . 124(3) yes
C78 . N34 . C119 . 117(4) yes
C42 . C35 . C95 . 120(4) yes
P14 . C36 . C71 . 123(4) yes
P14 . C36 . C135 . 117(4) yes
C71 . C36 . C135 . 120(5) yes
N21 . C6 . C45 . 127(3) yes
N21 . C6 . C46 . 105(3) yes
C45 . C6 . C46 . 128(3) yes
C97 . N38 . C106 . 115(4) yes
C97 . N38 . C115 . 130(4) yes
C106 . N38 . C115 . 115(4) yes
C44 . C37 . C81 . 101(4) yes
N23 . C41 . C42 . 102(3) yes
N23 . C41 . C80 . 141(3) yes
C42 . C41 . C80 . 117(3) yes
C41 . C42 . C35 . 116(3) yes
C41 . C42 . N26 . 106(3) yes
C35 . C42 . N26 . 135(3) yes
P10 . C43 . Pd1 . 118(2) yes
C37 . C44 . P9 . 107(3) yes
C37 . C44 . C27 . 131(4) yes
P9 . C44 . C27 . 122(3) yes
C6 . C45 . C100 . 110(4) yes
C6 . C46 . N22 . 105(3) yes
C6 . C46 . C84 . 122(3) yes
N22 . C46 . C84 . 133(3) yes
C31 . C47 . C25 . 140(5) yes
C5 . C48 . P8 . 113(3) yes
C5 . C48 . C50 . 110(4) yes
P8 . C48 . C50 . 136(4) yes
C94 . C49 . C101 . 110(5) yes
C48 . C50 . C92 . 128(4) yes
N24 . C53 . C65 . 124(4) yes
N24 . C53 . C66 . 116(4) yes
C65 . C53 . C66 . 120(5) yes
N22 . C54 . N21 . 108(3) yes
N22 . C54 . Pd2 . 128(2) yes
N21 . C54 . Pd2 . 124(2) yes
P8 . C55 . C63 . 121(3) yes
P8 . C55 . C124 . 121(3) yes
C63 . C55 . C124 . 117(3) yes
P10 . C56 . C34 . 122(4) yes
P10 . C56 . C89 . 120(4) yes
C34 . C56 . C89 . 112(4) yes
C114 . C57 . C155 . 120(4) yes
C65 . C59 . C126 . 117(5) yes
C78 . N60 . C121 . 113(4) yes
C3 . C61 . C73 . 123(4) yes
C3 . C61 . C92 . 115(4) yes
C73 . C61 . C92 . 122(4) yes
C55 . C63 . C102 . 125(4) yes
C31 . C64 . C32 . 107(3) yes
C31 . C64 . C72 . 125(4) yes
C32 . C64 . C72 . 128(4) yes
C59 . C65 . C53 . 121(6) yes
C59 . C65 . P14 . 117(5) yes
C53 . C65 . P14 . 122(5) yes
C53 . C66 . C82 . 131(5) yes
C53 . C66 . C117 . 125(5) yes
C82 . C66 . C117 . 103(5) yes
C85 . C69 . C110 . 135(5) yes
N24 . C70 . C97 . 104(4) yes
N24 . C70 . C113 . 122(4) yes
C97 . C70 . C113 . 131(4) yes
C36 . C71 . C164 . 123(5) yes
C64 . C72 . C112 . 110(5) yes
C61 . C73 . C7 . 119(5) yes
C102 . C74 . C131 . 124(4) yes
C3 . C76 . C79 . 127(4) yes
C121 . C77 . C141 . 104(6) yes
N60 . C78 . N34 . 98(5) yes
N60 . C78 . Pd4 . 125(4) yes
N34 . C78 . Pd4 . 137(5) yes
C76 . C79 . C7 . 121(5) yes
C41 . C80 . C109 . 124(4) yes
C37 . C81 . C8 . 132(5) yes
C66 . C82 . C126 . 105(4) yes
C66 . C82 . C15 . 120(5) yes
C126 . C82 . C15 . 134(5) yes
C4 . C84 . C46 . 117(3) yes
C69 . C85 . C12 . 113(4) yes
P8 . C86 . Pd2 . 120(2) yes
C101 . C87 . C136 . 134(8) yes
N23 . C88 . N26 . 110(3) yes
N23 . C88 . Pd1 . 125(2) yes
N26 . C88 . Pd1 . 123(2) yes
C58 . C89 . C56 . 129(5) yes
C119 . C90 . C162 . 113(5) yes
C105 . C91 . C129 . 123(6) yes
C61 . C92 . C50 . 126(4) yes
C123 . C93 . C132 . 128(7) yes
C27 . C94 . C49 . 121(5) yes
C27 . C94 . C8 . 111(4) yes
C49 . C94 . C8 . 127(5) yes
C35 . C95 . C109 . 118(4) yes
C164 . C96 . C9 . 123(8) yes
C70 . C97 . N38 . 110(4) yes
C70 . C97 . C125 . 119(5) yes
N38 . C97 . C125 . 126(6) yes
C31 . C98 . C39 . 131(5) yes
C45 . C100 . C4 . 119(4) yes
C49 . C101 . C87 . 119(6) yes
C74 . C102 . C63 . 113(4) yes
P10 . C103 . C129 . 127(5) yes
P10 . C103 . C145 . 110(4) yes
C129 . C103 . C145 . 121(6) yes
C91 . C105 . C151 . 122(7) yes
N38 . C106 . N24 . 92(4) yes
N38 . C106 . Pd3 . 126(4) yes
N24 . C106 . Pd3 . 141(4) yes
C34 . C108 . C75 . 128(7) yes
C95 . C109 . C80 . 118(4) yes
P8 . C110 . C69 . 137(3) yes
C72 . C112 . C39 . 137(6) yes
C70 . C113 . C142 . 104(4) yes
P9 . C114 . C57 . 118(3) yes
P9 . C114 . C130 . 108(3) yes
C57 . C114 . C130 . 134(4) yes
C66 . C117 . C133 . 136(6) yes
C90 . C119 . N34 . 129(4) yes
C90 . C119 . C121 . 119(5) yes
N34 . C119 . C121 . 110(4) yes
N60 . C121 . C119 . 99(4) yes
N60 . C121 . C77 . 128(5) yes
C119 . C121 . C77 . 129(5) yes
C93 . C123 . C144 . 127(7) yes
C55 . C124 . C131 . 125(4) yes
C97 . C125 . C146 . 104(6) yes
C82 . C126 . C59 . 126(4) yes
C91 . C129 . C103 . 117(6) yes
C114 . C130 . C147 . 105(4) yes
C124 . C131 . C74 . 116(4) yes
C93 . C132 . P14 . 126(4) yes
C93 . C132 . C138 . 105(5) yes
P14 . C132 . C138 . 115(4) yes
C117 . C133 . C13 . 103(5) yes
C36 . C135 . C9 . 116(6) yes
C87 . C136 . C8 . 117(6) yes
C132 . C138 . C140 . 119(6) yes
C138 . C140 . C144 . 118(5) yes
C77 . C141 . C162 . 121(8) yes
C113 . C142 . C146 . 128(5) yes
C123 . C144 . C140 . 116(5) yes
C103 . C145 . C151 . 96(5) yes
C125 . C146 . C142 . 111(6) yes
C130 . C147 . C173 . 119(5) yes
C145 . C151 . C105 . 124(7) yes
C57 . C155 . C173 . 106(5) yes
C90 . C162 . C141 . 125(7) yes
C96 . C164 . C71 . 105(6) yes
C147 . C173 . C155 . 125(6) yes
C33 . C25 . C47 . 106(4) yes
C2 . C28 . C30 . 141(6) yes
C112 . C39 . C98 . 102(5) yes
C28 . C2 . C1 . 105(6) yes
C28 . C30 . P9 . 135(8) yes
C82 . C15 . C13 . 125(6) yes
C94 . C8 . C136 . 112(5) yes
C94 . C8 . C81 . 121(5) yes
C136 . C8 . C81 . 126(5) yes
C79 . C7 . C73 . 114(5) yes
C135 . C9 . C96 . 124(8) yes
P9 . C10 . Pd4 . 121(6) yes
P14 . C11 . Pd3 . 116(5) yes
C133 . C13 . C15 . 130(7) yes