# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_oz166
_audit_creation_date             11-08-27
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'OZ166_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   17.9352(5)
_cell_length_b                   15.2259(4)
_cell_length_c                   19.6389(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.132(2)
_cell_angle_gamma                90
_cell_volume                     5243.2(2)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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'
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'
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'
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'
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            4

# Given Formula = C49 H68 F4 N2 P4 Pd2 S2 
# Dc =      1.47 Fooo =   2384.00 Mu =      9.36 M =   1161.91
# Found Formula = C49 H68 F4 N2 P4 Pd2 S2 
# Dc =      1.47 FOOO =   2384.00 Mu =      9.36 M =   1161.91

_chemical_formula_sum            'C49 H68 F4 N2 P4 Pd2 S2'
_chemical_formula_moiety         'C49 H68 F4 N2 P4 Pd2 S2'
_chemical_compound_source        ?
_chemical_formula_weight         1161.91


_cell_measurement_reflns_used    8718
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    120

_exptl_crystal_description       acicular
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.052
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_max          0.372

_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    0.936

# Sheldrick geometric approximatio 0.90 0.95 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω 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      120
_diffrn_reflns_number            58714
_reflns_number_total             15252
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 15252 
# Number of reflections with Friedels Law is 0 
# Theoretical number of reflections is about 15354 


_diffrn_reflns_theta_min         1.398
_diffrn_reflns_theta_max         30.044
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        29.142
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -25
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   1.38
_oxford_diffrn_Wilson_scale      336.63

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

_refine_diff_density_min         -1.32
_refine_diff_density_max         1.48


# 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>-10.0\s(I)
_refine_ls_number_reflns         15252
_refine_ls_number_restraints     0
_refine_ls_number_parameters     568
_oxford_refine_ls_R_factor_ref   0.0764
_refine_ls_wR_factor_ref         0.0840
_refine_ls_goodness_of_fit_ref   0.9869
_refine_ls_shift/su_max          0.0013825
_refine_ls_shift/su_mean         0.0000908


# The values computed from all data 
_oxford_reflns_number_all        15252
_refine_ls_R_factor_all          0.0764
_refine_ls_wR_factor_all         0.0840

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10211
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_gt          0.0756

# 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 .


_refine_ls_structure_factor_coef Fsqd
_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 4.09P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
Pd1 Pd 0.739997(12) 0.607859(14) 0.309020(10) 0.0168 1.0000 Uani . . . . . .
Pd2 Pd 0.444496(12) 0.595455(14) 0.268778(10) 0.0175 1.0000 Uani . . . . . .
S1 S 0.57207(4) 0.56627(5) 0.28723(4) 0.0229 1.0000 Uani . . . . . .
S2 S 0.61299(5) 0.75854(5) 0.28743(4) 0.0294 1.0000 Uani . . . . . .
P1 P 0.74374(4) 0.59882(5) 0.19321(3) 0.0169 1.0000 Uani . . . . . .
P2 P 0.76370(4) 0.59000(5) 0.42786(3) 0.0189 1.0000 Uani . . . . . .
P3 P 0.43849(5) 0.72242(5) 0.33030(4) 0.0236 1.0000 Uani . . . . . .
P4 P 0.41529(4) 0.47252(5) 0.20164(4) 0.0209 1.0000 Uani . . . . . .
F1 F 0.99450(12) 0.62044(18) 0.10320(10) 0.0560 1.0000 Uani . . . . . .
F2 F 0.95773(10) 0.36261(12) 0.55905(9) 0.0314 1.0000 Uani . . . . . .
F3 F 0.21859(11) 0.75913(12) 0.46550(9) 0.0353 1.0000 Uani . . . . . .
F4 F 0.16310(11) 0.44351(14) 0.01630(9) 0.0397 1.0000 Uani . . . . . .
N1 N 0.84993(13) 0.55809(16) 0.32109(11) 0.0201 1.0000 Uani . . . . . .
N2 N 0.32865(13) 0.60850(16) 0.25034(12) 0.0214 1.0000 Uani . . . . . .
C1 C 0.84550(16) 0.5890(2) 0.20027(13) 0.0223 1.0000 Uani . . . . . .
C2 C 0.88150(17) 0.6053(2) 0.14503(14) 0.0286 1.0000 Uani . . . . . .
C3 C 0.95915(19) 0.6031(3) 0.15713(16) 0.0361 1.0000 Uani . . . . . .
C4 C 1.00356(18) 0.5877(2) 0.22190(16) 0.0341 1.0000 Uani . . . . . .
C5 C 0.96844(17) 0.5709(2) 0.27657(15) 0.0276 1.0000 Uani . . . . . .
C6 C 0.88882(16) 0.5699(2) 0.26779(13) 0.0205 1.0000 Uani . . . . . .
C7 C 0.87846(16) 0.50775(19) 0.37916(13) 0.0192 1.0000 Uani . . . . . .
C8 C 0.93516(17) 0.44335(19) 0.38267(14) 0.0231 1.0000 Uani . . . . . .
C9 C 0.96171(16) 0.39521(19) 0.44230(14) 0.0236 1.0000 Uani . . . . . .
C10 C 0.93101(17) 0.41071(19) 0.50011(14) 0.0238 1.0000 Uani . . . . . .
C11 C 0.87360(17) 0.46911(18) 0.49900(14) 0.0209 1.0000 Uani . . . . . .
C12 C 0.84547(16) 0.51720(18) 0.43846(13) 0.0197 1.0000 Uani . . . . . .
C13 C 0.71355(17) 0.68614(19) 0.12897(14) 0.0224 1.0000 Uani . . . . . .
C14 C 0.7435(2) 0.7737(2) 0.15960(18) 0.0359 1.0000 Uani . . . . . .
C15 C 0.62752(19) 0.6882(2) 0.10332(15) 0.0297 1.0000 Uani . . . . . .
C16 C 0.69939(17) 0.49793(19) 0.15264(13) 0.0220 1.0000 Uani . . . . . .
C17 C 0.7171(2) 0.4782(2) 0.08164(15) 0.0321 1.0000 Uani . . . . . .
C18 C 0.7187(2) 0.4211(2) 0.20279(16) 0.0332 1.0000 Uani . . . . . .
C19 C 0.68889(18) 0.5367(2) 0.46517(14) 0.0260 1.0000 Uani . . . . . .
C20 C 0.67418(19) 0.4442(2) 0.43627(17) 0.0324 1.0000 Uani . . . . . .
C21 C 0.6990(2) 0.5373(2) 0.54411(16) 0.0385 1.0000 Uani . . . . . .
C22 C 0.79655(18) 0.68625(19) 0.48211(14) 0.0243 1.0000 Uani . . . . . .
C23 C 0.7309(2) 0.7503(2) 0.48312(17) 0.0337 1.0000 Uani . . . . . .
C24 C 0.86057(19) 0.7306(2) 0.45527(17) 0.0327 1.0000 Uani . . . . . .
C25 C 0.63206(16) 0.65325(18) 0.29482(13) 0.0182 1.0000 Uani . . . . . .
C26 C 0.34383(17) 0.70527(19) 0.34804(15) 0.0230 1.0000 Uani . . . . . .
C27 C 0.31640(18) 0.7432(2) 0.40243(15) 0.0268 1.0000 Uani . . . . . .
C28 C 0.19665(17) 0.6695(2) 0.36563(15) 0.0249 1.0000 Uani . . . . . .
C29 C 0.22276(17) 0.6315(2) 0.31127(15) 0.0241 1.0000 Uani . . . . . .
C30 C 0.29690(17) 0.64849(19) 0.30082(14) 0.0213 1.0000 Uani . . . . . .
C31 C 0.28575(16) 0.56930(19) 0.19107(14) 0.0215 1.0000 Uani . . . . . .
C32 C 0.21277(17) 0.5992(2) 0.15704(15) 0.0271 1.0000 Uani . . . . . .
C33 C 0.17281(18) 0.5575(2) 0.09845(15) 0.0287 1.0000 Uani . . . . . .
C34 C 0.20470(18) 0.4864(2) 0.07270(14) 0.0290 1.0000 Uani . . . . . .
C35 C 0.27600(18) 0.4567(2) 0.10174(14) 0.0250 1.0000 Uani . . . . . .
C36 C 0.31772(17) 0.49921(19) 0.16036(14) 0.0223 1.0000 Uani . . . . . .
C37 C 0.4294(2) 0.8261(2) 0.27793(19) 0.0371 1.0000 Uani . . . . . .
C38 C 0.3742(3) 0.8915(3) 0.2984(3) 0.0730 1.0000 Uani . . . . . .
C39 C 0.4095(2) 0.8045(3) 0.2013(2) 0.0507 1.0000 Uani . . . . . .
C40 C 0.50580(19) 0.7356(3) 0.41402(17) 0.0400 1.0000 Uani . . . . . .
C41 C 0.4941(2) 0.6653(3) 0.46465(17) 0.0557 1.0000 Uani . . . . . .
C42 C 0.5125(3) 0.8283(3) 0.4456(2) 0.0709 1.0000 Uani . . . . . .
C43 C 0.4135(2) 0.3670(2) 0.24628(19) 0.0375 1.0000 Uani . . . . . .
C44 C 0.4958(3) 0.3384(3) 0.2786(3) 0.0650 1.0000 Uani . . . . . .
C45 C 0.3651(3) 0.3752(3) 0.3003(2) 0.0574 1.0000 Uani . . . . . .
C46 C 0.4710(2) 0.4572(2) 0.13441(17) 0.0383 1.0000 Uani . . . . . .
C47 C 0.4614(2) 0.5364(3) 0.08772(18) 0.0554 1.0000 Uani . . . . . .
C48 C 0.4589(2) 0.3720(3) 0.0927(2) 0.0613 1.0000 Uani . . . . . .
C49 C 0.24407(18) 0.7235(2) 0.41031(15) 0.0268 1.0000 Uani . . . . . .
H21 H 0.8529 0.6172 0.1004 0.0339 1.0000 Uiso R . . . . .
H41 H 1.0568 0.5892 0.2289 0.0411 1.0000 Uiso R . . . . .
H51 H 0.9988 0.5600 0.3210 0.0317 1.0000 Uiso R . . . . .
H81 H 0.9553 0.4338 0.3432 0.0277 1.0000 Uiso R . . . . .
H91 H 0.9988 0.3521 0.4444 0.0268 1.0000 Uiso R . . . . .
H111 H 0.8540 0.4754 0.5378 0.0255 1.0000 Uiso R . . . . .
H131 H 0.7352 0.6726 0.0889 0.0268 1.0000 Uiso R . . . . .
H141 H 0.7275 0.8204 0.1264 0.0536 1.0000 Uiso R . . . . .
H142 H 0.7985 0.7722 0.1725 0.0533 1.0000 Uiso R . . . . .
H143 H 0.7234 0.7857 0.2002 0.0537 1.0000 Uiso R . . . . .
H151 H 0.6140 0.7334 0.0695 0.0449 1.0000 Uiso R . . . . .
H152 H 0.6044 0.6997 0.1415 0.0446 1.0000 Uiso R . . . . .
H153 H 0.6097 0.6334 0.0824 0.0431 1.0000 Uiso R . . . . .
H161 H 0.6459 0.5059 0.1466 0.0261 1.0000 Uiso R . . . . .
H171 H 0.6881 0.4272 0.0623 0.0472 1.0000 Uiso R . . . . .
H172 H 0.7698 0.4661 0.0862 0.0475 1.0000 Uiso R . . . . .
H173 H 0.7027 0.5264 0.0509 0.0476 1.0000 Uiso R . . . . .
H181 H 0.6926 0.3694 0.1812 0.0497 1.0000 Uiso R . . . . .
H182 H 0.7728 0.4110 0.2123 0.0492 1.0000 Uiso R . . . . .
H183 H 0.7024 0.4339 0.2451 0.0495 1.0000 Uiso R . . . . .
H191 H 0.6436 0.5706 0.4464 0.0311 1.0000 Uiso R . . . . .
H201 H 0.6275 0.4232 0.4469 0.0488 1.0000 Uiso R . . . . .
H202 H 0.7141 0.4055 0.4579 0.0480 1.0000 Uiso R . . . . .
H203 H 0.6695 0.4438 0.3869 0.0485 1.0000 Uiso R . . . . .
H211 H 0.6536 0.5148 0.5567 0.0580 1.0000 Uiso R . . . . .
H212 H 0.7079 0.5964 0.5626 0.0573 1.0000 Uiso R . . . . .
H213 H 0.7417 0.5016 0.5648 0.0575 1.0000 Uiso R . . . . .
H221 H 0.8170 0.6656 0.5295 0.0287 1.0000 Uiso R . . . . .
H231 H 0.7496 0.8000 0.5112 0.0499 1.0000 Uiso R . . . . .
H232 H 0.7097 0.7691 0.4368 0.0492 1.0000 Uiso R . . . . .
H233 H 0.6916 0.7215 0.5016 0.0492 1.0000 Uiso R . . . . .
H241 H 0.8812 0.7775 0.4864 0.0483 1.0000 Uiso R . . . . .
H242 H 0.9015 0.6909 0.4536 0.0483 1.0000 Uiso R . . . . .
H243 H 0.8423 0.7551 0.4091 0.0481 1.0000 Uiso R . . . . .
H271 H 0.3465 0.7814 0.4328 0.0317 1.0000 Uiso R . . . . .
H281 H 0.1472 0.6585 0.3711 0.0297 1.0000 Uiso R . . . . .
H291 H 0.1911 0.5937 0.2812 0.0289 1.0000 Uiso R . . . . .
H321 H 0.1924 0.6482 0.1739 0.0319 1.0000 Uiso R . . . . .
H331 H 0.1254 0.5787 0.0758 0.0335 1.0000 Uiso R . . . . .
H351 H 0.2963 0.4079 0.0829 0.0297 1.0000 Uiso R . . . . .
H371 H 0.4794 0.8524 0.2899 0.0435 1.0000 Uiso R . . . . .
H381 H 0.3751 0.9451 0.2721 0.1094 1.0000 Uiso R . . . . .
H382 H 0.3901 0.9040 0.3476 0.1099 1.0000 Uiso R . . . . .
H383 H 0.3238 0.8671 0.2887 0.1096 1.0000 Uiso R . . . . .
H391 H 0.4064 0.8592 0.1761 0.0757 1.0000 Uiso R . . . . .
H392 H 0.4483 0.7673 0.1883 0.0755 1.0000 Uiso R . . . . .
H393 H 0.3597 0.7760 0.1906 0.0757 1.0000 Uiso R . . . . .
H401 H 0.5553 0.7235 0.4039 0.0479 1.0000 Uiso R . . . . .
H411 H 0.5361 0.6658 0.5042 0.0845 1.0000 Uiso R . . . . .
H412 H 0.4483 0.6772 0.4820 0.0842 1.0000 Uiso R . . . . .
H413 H 0.4897 0.6058 0.4447 0.0842 1.0000 Uiso R . . . . .
H421 H 0.5526 0.8272 0.4879 0.1066 1.0000 Uiso R . . . . .
H422 H 0.5260 0.8696 0.4118 0.1073 1.0000 Uiso R . . . . .
H423 H 0.4647 0.8460 0.4574 0.1066 1.0000 Uiso R . . . . .
H431 H 0.3903 0.3235 0.2125 0.0445 1.0000 Uiso R . . . . .
H441 H 0.4933 0.2823 0.3009 0.0977 1.0000 Uiso R . . . . .
H442 H 0.5194 0.3818 0.3129 0.0974 1.0000 Uiso R . . . . .
H443 H 0.5249 0.3334 0.2426 0.0978 1.0000 Uiso R . . . . .
H451 H 0.3641 0.3195 0.3233 0.0861 1.0000 Uiso R . . . . .
H452 H 0.3870 0.4183 0.3339 0.0857 1.0000 Uiso R . . . . .
H453 H 0.3143 0.3927 0.2777 0.0852 1.0000 Uiso R . . . . .
H461 H 0.5225 0.4554 0.1598 0.0458 1.0000 Uiso R . . . . .
H471 H 0.4950 0.5326 0.0564 0.0824 1.0000 Uiso R . . . . .
H472 H 0.4732 0.5895 0.1145 0.0824 1.0000 Uiso R . . . . .
H473 H 0.4105 0.5415 0.0610 0.0826 1.0000 Uiso R . . . . .
H481 H 0.4964 0.3677 0.0647 0.0902 1.0000 Uiso R . . . . .
H482 H 0.4644 0.3239 0.1241 0.0905 1.0000 Uiso R . . . . .
H483 H 0.4089 0.3702 0.0629 0.0903 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.057501(4)
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 . S1 . 3.0188(8) yes
Pd1 . S2 . 3.1978(8) yes
Pd1 . P1 . 2.2935(6) yes
Pd1 . P2 . 2.2989(7) yes
Pd1 . N1 . 2.079(2) yes
Pd1 . C25 . 2.019(3) yes
Pd2 . S1 . 2.2838(8) yes
Pd2 . P3 . 2.2943(8) yes
Pd2 . P4 . 2.2861(8) yes
Pd2 . N2 . 2.042(2) yes
S1 . C25 . 1.693(3) yes
S2 . C25 . 1.639(3) yes
P1 . C1 . 1.807(3) yes
P1 . C13 . 1.835(3) yes
P1 . C16 . 1.833(3) yes
P2 . C12 . 1.815(3) yes
P2 . C19 . 1.846(3) yes
P2 . C22 . 1.835(3) yes
P3 . C26 . 1.822(3) yes
P3 . C37 . 1.873(3) yes
P3 . C40 . 1.835(3) yes
P4 . C36 . 1.813(3) yes
P4 . C43 . 1.834(3) yes
P4 . C46 . 1.830(3) yes
F1 . C3 . 1.370(3) yes
F2 . C10 . 1.369(3) yes
F3 . C49 . 1.373(3) yes
F4 . C34 . 1.365(3) yes
N1 . C6 . 1.386(3) yes
N1 . C7 . 1.380(3) yes
N2 . C30 . 1.384(3) yes
N2 . C31 . 1.388(4) yes
C1 . C2 . 1.396(4) yes
C1 . C6 . 1.419(4) yes
C2 . C3 . 1.363(4) yes
C2 . H21 . 0.936 no
C3 . C4 . 1.372(4) yes
C4 . C5 . 1.378(4) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.402(4) yes
C5 . H51 . 0.941 no
C7 . C8 . 1.404(4) yes
C7 . C12 . 1.420(4) yes
C8 . C9 . 1.379(4) yes
C8 . H81 . 0.932 no
C9 . C10 . 1.382(4) yes
C9 . H91 . 0.929 no
C10 . C11 . 1.357(4) yes
C11 . C12 . 1.397(4) yes
C11 . H111 . 0.907 no
C13 . C14 . 1.514(4) yes
C13 . C15 . 1.519(4) yes
C13 . H131 . 0.970 no
C14 . H141 . 0.966 no
C14 . H142 . 0.966 no
C14 . H143 . 0.958 no
C15 . H151 . 0.951 no
C15 . H152 . 0.946 no
C15 . H153 . 0.954 no
C16 . C17 . 1.523(4) yes
C16 . C18 . 1.521(4) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.968 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.967 no
C18 . H182 . 0.962 no
C18 . H183 . 0.958 no
C19 . C20 . 1.521(4) yes
C19 . C21 . 1.522(4) yes
C19 . H191 . 0.967 no
C20 . H201 . 0.958 no
C20 . H202 . 0.956 no
C20 . H203 . 0.955 no
C21 . H211 . 0.962 no
C21 . H212 . 0.972 no
C21 . H213 . 0.957 no
C22 . C23 . 1.532(4) yes
C22 . C24 . 1.519(4) yes
C22 . H221 . 0.979 no
C23 . H231 . 0.954 no
C23 . H232 . 0.953 no
C23 . H233 . 0.964 no
C24 . H241 . 0.961 no
C24 . H242 . 0.956 no
C24 . H243 . 0.971 no
C26 . C27 . 1.391(4) yes
C26 . C30 . 1.410(4) yes
C27 . C49 . 1.371(4) yes
C27 . H271 . 0.922 no
C28 . C29 . 1.380(4) yes
C28 . C49 . 1.362(4) yes
C28 . H281 . 0.931 no
C29 . C30 . 1.411(4) yes
C29 . H291 . 0.928 no
C31 . C32 . 1.414(4) yes
C31 . C36 . 1.406(4) yes
C32 . C33 . 1.377(4) yes
C32 . H321 . 0.923 no
C33 . C34 . 1.369(5) yes
C33 . H331 . 0.931 no
C34 . C35 . 1.363(4) yes
C35 . C36 . 1.394(4) yes
C35 . H351 . 0.937 no
C37 . C38 . 1.517(5) yes
C37 . C39 . 1.509(5) yes
C37 . H371 . 0.965 no
C38 . H381 . 0.969 no
C38 . H382 . 0.967 no
C38 . H383 . 0.960 no
C39 . H391 . 0.965 no
C39 . H392 . 0.972 no
C39 . H393 . 0.974 no
C40 . C41 . 1.506(5) yes
C40 . C42 . 1.537(5) yes
C40 . H401 . 0.967 no
C41 . H411 . 0.963 no
C41 . H412 . 0.971 no
C41 . H413 . 0.983 no
C42 . H421 . 0.978 no
C42 . H422 . 0.982 no
C42 . H423 . 0.971 no
C43 . C44 . 1.542(5) yes
C43 . C45 . 1.510(5) yes
C43 . H431 . 0.967 no
C44 . H441 . 0.965 no
C44 . H442 . 0.973 no
C44 . H443 . 0.968 no
C45 . H451 . 0.962 no
C45 . H452 . 0.954 no
C45 . H453 . 0.964 no
C46 . C47 . 1.503(5) yes
C46 . C48 . 1.525(5) yes
C46 . H461 . 0.955 no
C47 . H471 . 0.949 no
C47 . H472 . 0.964 no
C47 . H473 . 0.956 no
C48 . H481 . 0.956 no
C48 . H482 . 0.949 no
C48 . H483 . 0.962 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
S1 . Pd1 . S2 . 58.00(2) yes
S1 . Pd1 . P1 . 94.77(2) yes
S2 . Pd1 . P1 . 94.59(2) yes
S1 . Pd1 . P2 . 94.89(2) yes
S2 . Pd1 . P2 . 101.19(2) yes
P1 . Pd1 . P2 . 164.14(3) yes
S1 . Pd1 . N1 . 146.49(7) yes
S2 . Pd1 . N1 . 155.34(7) yes
P1 . Pd1 . N1 . 82.33(6) yes
P2 . Pd1 . N1 . 82.67(6) yes
S1 . Pd1 . C25 . 32.13(8) yes
S2 . Pd1 . C25 . 25.90(8) yes
P1 . Pd1 . C25 . 96.35(7) yes
P2 . Pd1 . C25 . 98.52(7) yes
N1 . Pd1 . C25 . 178.12(10) yes
S1 . Pd2 . P3 . 103.70(3) yes
S1 . Pd2 . P4 . 91.87(3) yes
P3 . Pd2 . P4 . 164.42(3) yes
S1 . Pd2 . N2 . 174.29(7) yes
P3 . Pd2 . N2 . 81.54(7) yes
P4 . Pd2 . N2 . 82.88(7) yes
Pd1 . S1 . Pd2 . 156.65(3) yes
Pd2 . S1 . C25 . 117.30(10) yes
Pd1 . P1 . C1 . 99.70(8) yes
Pd1 . P1 . C13 . 124.93(9) yes
C1 . P1 . C13 . 105.08(13) yes
Pd1 . P1 . C16 . 112.39(9) yes
C1 . P1 . C16 . 107.62(14) yes
C13 . P1 . C16 . 105.66(13) yes
Pd1 . P2 . C12 . 99.28(8) yes
Pd1 . P2 . C19 . 117.39(10) yes
C12 . P2 . C19 . 108.86(13) yes
Pd1 . P2 . C22 . 117.61(9) yes
C12 . P2 . C22 . 105.56(13) yes
C19 . P2 . C22 . 106.97(14) yes
Pd2 . P3 . C26 . 97.39(9) yes
Pd2 . P3 . C37 . 115.44(11) yes
C26 . P3 . C37 . 104.40(14) yes
Pd2 . P3 . C40 . 117.98(13) yes
C26 . P3 . C40 . 107.96(14) yes
C37 . P3 . C40 . 111.40(18) yes
Pd2 . P4 . C36 . 99.03(10) yes
Pd2 . P4 . C43 . 117.82(11) yes
C36 . P4 . C43 . 107.32(15) yes
Pd2 . P4 . C46 . 115.27(12) yes
C36 . P4 . C46 . 109.12(14) yes
C43 . P4 . C46 . 107.48(17) yes
Pd1 . N1 . C6 . 118.83(18) yes
Pd1 . N1 . C7 . 118.34(17) yes
C6 . N1 . C7 . 122.6(2) yes
Pd2 . N2 . C30 . 118.17(18) yes
Pd2 . N2 . C31 . 118.09(18) yes
C30 . N2 . C31 . 123.4(2) yes
P1 . C1 . C2 . 123.4(2) yes
P1 . C1 . C6 . 115.75(19) yes
C2 . C1 . C6 . 120.7(3) yes
C1 . C2 . C3 . 118.8(3) yes
C1 . C2 . H21 . 120.7 no
C3 . C2 . H21 . 120.5 no
F1 . C3 . C2 . 118.8(3) yes
F1 . C3 . C4 . 118.5(3) yes
C2 . C3 . C4 . 122.6(3) yes
C3 . C4 . C5 . 118.9(3) yes
C3 . C4 . H41 . 120.4 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C6 . 121.8(3) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 119.2 no
C1 . C6 . C5 . 117.1(2) yes
C1 . C6 . N1 . 118.0(2) yes
C5 . C6 . N1 . 124.7(2) yes
N1 . C7 . C8 . 124.6(2) yes
N1 . C7 . C12 . 118.4(2) yes
C8 . C7 . C12 . 116.9(2) yes
C7 . C8 . C9 . 122.0(3) yes
C7 . C8 . H81 . 118.1 no
C9 . C8 . H81 . 119.9 no
C8 . C9 . C10 . 118.7(3) yes
C8 . C9 . H91 . 121.9 no
C10 . C9 . H91 . 119.3 no
F2 . C10 . C9 . 118.3(3) yes
F2 . C10 . C11 . 119.6(3) yes
C9 . C10 . C11 . 122.0(3) yes
C10 . C11 . C12 . 119.6(3) yes
C10 . C11 . H111 . 118.7 no
C12 . C11 . H111 . 121.6 no
P2 . C12 . C7 . 115.7(2) yes
P2 . C12 . C11 . 123.8(2) yes
C7 . C12 . C11 . 120.4(3) yes
P1 . C13 . C14 . 109.7(2) yes
P1 . C13 . C15 . 112.0(2) yes
C14 . C13 . C15 . 111.4(3) yes
P1 . C13 . H131 . 107.1 no
C14 . C13 . H131 . 109.9 no
C15 . C13 . H131 . 106.7 no
C13 . C14 . H141 . 110.5 no
C13 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 109.7 no
C13 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 108.1 no
H142 . C14 . H143 . 109.2 no
C13 . C15 . H151 . 109.8 no
C13 . C15 . H152 . 109.0 no
H151 . C15 . H152 . 109.1 no
C13 . C15 . H153 . 110.5 no
H151 . C15 . H153 . 108.6 no
H152 . C15 . H153 . 109.9 no
P1 . C16 . C17 . 114.1(2) yes
P1 . C16 . C18 . 110.1(2) yes
C17 . C16 . C18 . 112.3(3) yes
P1 . C16 . H161 . 106.3 no
C17 . C16 . H161 . 108.1 no
C18 . C16 . H161 . 105.4 no
C16 . C17 . H171 . 108.6 no
C16 . C17 . H172 . 110.3 no
H171 . C17 . H172 . 108.9 no
C16 . C17 . H173 . 110.4 no
H171 . C17 . H173 . 108.6 no
H172 . C17 . H173 . 110.0 no
C16 . C18 . H181 . 108.7 no
C16 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.2 no
C16 . C18 . H183 . 109.7 no
H181 . C18 . H183 . 109.7 no
H182 . C18 . H183 . 110.2 no
P2 . C19 . C20 . 110.02(19) yes
P2 . C19 . C21 . 117.4(2) yes
C20 . C19 . C21 . 111.1(3) yes
P2 . C19 . H191 . 103.7 no
C20 . C19 . H191 . 106.6 no
C21 . C19 . H191 . 107.3 no
C19 . C20 . H201 . 108.6 no
C19 . C20 . H202 . 110.5 no
H201 . C20 . H202 . 107.7 no
C19 . C20 . H203 . 110.8 no
H201 . C20 . H203 . 109.0 no
H202 . C20 . H203 . 110.2 no
C19 . C21 . H211 . 109.5 no
C19 . C21 . H212 . 111.2 no
H211 . C21 . H212 . 108.3 no
C19 . C21 . H213 . 110.0 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 108.3 no
P2 . C22 . C23 . 111.2(2) yes
P2 . C22 . C24 . 109.1(2) yes
C23 . C22 . C24 . 111.1(3) yes
P2 . C22 . H221 . 107.9 no
C23 . C22 . H221 . 109.2 no
C24 . C22 . H221 . 108.3 no
C22 . C23 . H231 . 109.5 no
C22 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.6 no
C22 . C23 . H233 . 109.9 no
H231 . C23 . H233 . 109.9 no
H232 . C23 . H233 . 108.5 no
C22 . C24 . H241 . 109.1 no
C22 . C24 . H242 . 111.8 no
H241 . C24 . H242 . 107.1 no
C22 . C24 . H243 . 111.3 no
H241 . C24 . H243 . 108.6 no
H242 . C24 . H243 . 108.8 no
S1 . C25 . S2 . 129.81(18) yes
S1 . C25 . Pd1 . 108.51(14) yes
S2 . C25 . Pd1 . 121.55(16) yes
P3 . C26 . C27 . 125.5(2) yes
P3 . C26 . C30 . 114.4(2) yes
C27 . C26 . C30 . 120.0(3) yes
C26 . C27 . C49 . 119.4(3) yes
C26 . C27 . H271 . 120.4 no
C49 . C27 . H271 . 120.2 no
C29 . C28 . C49 . 119.0(3) yes
C29 . C28 . H281 . 120.0 no
C49 . C28 . H281 . 121.0 no
C28 . C29 . C30 . 121.3(3) yes
C28 . C29 . H291 . 119.4 no
C30 . C29 . H291 . 119.4 no
C29 . C30 . C26 . 117.9(3) yes
C29 . C30 . N2 . 124.4(3) yes
C26 . C30 . N2 . 117.5(3) yes
N2 . C31 . C32 . 123.6(3) yes
N2 . C31 . C36 . 118.8(3) yes
C32 . C31 . C36 . 117.5(3) yes
C31 . C32 . C33 . 120.9(3) yes
C31 . C32 . H321 . 119.2 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 119.3(3) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.6 no
F4 . C34 . C33 . 118.6(3) yes
F4 . C34 . C35 . 119.0(3) yes
C33 . C34 . C35 . 122.4(3) yes
C34 . C35 . C36 . 119.0(3) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 120.6 no
P4 . C36 . C31 . 114.9(2) yes
P4 . C36 . C35 . 124.4(2) yes
C31 . C36 . C35 . 120.7(3) yes
P3 . C37 . C38 . 113.2(2) yes
P3 . C37 . C39 . 109.8(2) yes
C38 . C37 . C39 . 112.2(4) yes
P3 . C37 . H371 . 104.2 no
C38 . C37 . H371 . 106.7 no
C39 . C37 . H371 . 110.3 no
C37 . C38 . H381 . 109.0 no
C37 . C38 . H382 . 108.8 no
H381 . C38 . H382 . 109.6 no
C37 . C38 . H383 . 109.4 no
H381 . C38 . H383 . 109.9 no
H382 . C38 . H383 . 110.0 no
C37 . C39 . H391 . 107.3 no
C37 . C39 . H392 . 110.9 no
H391 . C39 . H392 . 109.6 no
C37 . C39 . H393 . 109.0 no
H391 . C39 . H393 . 108.9 no
H392 . C39 . H393 . 111.0 no
P3 . C40 . C41 . 110.9(3) yes
P3 . C40 . C42 . 116.3(3) yes
C41 . C40 . C42 . 113.3(3) yes
P3 . C40 . H401 . 104.7 no
C41 . C40 . H401 . 105.2 no
C42 . C40 . H401 . 105.2 no
C40 . C41 . H411 . 109.4 no
C40 . C41 . H412 . 110.2 no
H411 . C41 . H412 . 107.0 no
C40 . C41 . H413 . 113.7 no
H411 . C41 . H413 . 108.2 no
H412 . C41 . H413 . 108.0 no
C40 . C42 . H421 . 108.0 no
C40 . C42 . H422 . 108.9 no
H421 . C42 . H422 . 110.1 no
C40 . C42 . H423 . 110.7 no
H421 . C42 . H423 . 109.3 no
H422 . C42 . H423 . 109.9 no
P4 . C43 . C44 . 109.4(3) yes
P4 . C43 . C45 . 109.5(3) yes
C44 . C43 . C45 . 112.0(3) yes
P4 . C43 . H431 . 108.6 no
C44 . C43 . H431 . 109.1 no
C45 . C43 . H431 . 108.1 no
C43 . C44 . H441 . 107.8 no
C43 . C44 . H442 . 109.4 no
H441 . C44 . H442 . 110.0 no
C43 . C44 . H443 . 109.8 no
H441 . C44 . H443 . 110.2 no
H442 . C44 . H443 . 109.7 no
C43 . C45 . H451 . 109.1 no
C43 . C45 . H452 . 109.2 no
H451 . C45 . H452 . 109.2 no
C43 . C45 . H453 . 109.1 no
H451 . C45 . H453 . 110.5 no
H452 . C45 . H453 . 109.8 no
P4 . C46 . C47 . 109.2(3) yes
P4 . C46 . C48 . 117.3(3) yes
C47 . C46 . C48 . 111.7(3) yes
P4 . C46 . H461 . 104.1 no
C47 . C46 . H461 . 108.3 no
C48 . C46 . H461 . 105.6 no
C46 . C47 . H471 . 109.9 no
C46 . C47 . H472 . 110.9 no
H471 . C47 . H472 . 108.0 no
C46 . C47 . H473 . 111.8 no
H471 . C47 . H473 . 108.3 no
H472 . C47 . H473 . 107.8 no
C46 . C48 . H481 . 109.2 no
C46 . C48 . H482 . 108.9 no
H481 . C48 . H482 . 109.3 no
C46 . C48 . H483 . 111.1 no
H481 . C48 . H483 . 109.1 no
H482 . C48 . H483 . 109.2 no
F3 . C49 . C27 . 118.9(3) yes
F3 . C49 . C28 . 118.7(3) yes
C27 . C49 . C28 . 122.4(3) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 27/08/11 at 20:19:43
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) H   ( 213,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) H   ( 423,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) H   ( 483,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 27/08/11 at 20:19:43
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

_database_code_depnum_ccdc_archive 'CCDC 994756'
