#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002610.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7002610
loop_
_publ_author_name
'Strong, Elizabeth T. J.'
'Price, Jacquelyn T.'
'Jones, Nathan D.'
_publ_section_title
;
 Modular syntheses of chiral and achiral C,N-chelated
 Pd(ii)-pyridinylidenes
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9123
_journal_paper_doi               10.1039/b915085d
_journal_year                    2009
_chemical_formula_moiety
'2(C16 H17 Cl N3 O Pd), 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C36 H37 Cl2 F6 N7 O8 Pd2 S2'
_chemical_formula_weight         1157.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.15(3)
_cell_angle_beta                 115.18(3)
_cell_angle_gamma                98.29(3)
_cell_formula_units_Z            2
_cell_length_a                   13.107(3)
_cell_length_b                   13.283(3)
_cell_length_c                   14.155(3)
_cell_measurement_reflns_used    15412
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.04
_cell_volume                     2149.4(11)
_computing_cell_refinement       'Bruker SMART (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SMART (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SMART (Bruker, 1997)'
_computing_publication_material  'Bruker SMART (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11969
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.976
_refine_diff_density_rms         .104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+9.6928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                6827
_reflns_number_total             7561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915085d.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2149.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.10860(10) -0.06842(9) -0.25047(9) 0.0303(2) Uani 1 1 d . . .
O1 O 0.0303(4) -0.1200(4) -0.2182(4) 0.0626(12) Uani 1 1 d . . .
O2 O 0.0574(3) -0.0370(3) -0.3467(3) 0.0432(9) Uani 1 1 d . . .
O3 O 0.2034(4) -0.1177(3) -0.2376(3) 0.0483(10) Uani 1 1 d . . .
C10 C 0.1781(5) 0.0545(5) -0.1569(4) 0.0468(13) Uani 1 1 d . . .
F1 F 0.2544(4) 0.1109(3) -0.1761(3) 0.0826(13) Uani 1 1 d . . .
F2 F 0.2328(3) 0.0403(4) -0.0615(3) 0.0754(12) Uani 1 1 d . . .
F3 F 0.1006(4) 0.1093(3) -0.1584(3) 0.0853(14) Uani 1 1 d . . .
S2 S 0.62617(12) 0.48293(11) 0.31180(11) 0.0265(2) Uiso 0.70 1 d PG A 1
O4 O 0.6959(2) 0.58089(15) 0.3829(2) 0.0443(4) Uiso 0.70 1 d PG A 1
O5 O 0.6846(2) 0.39907(18) 0.3210(2) 0.0443(4) Uiso 0.70 1 d PG A 1
O6 O 0.5545(2) 0.4888(2) 0.20421(13) 0.0443(4) Uiso 0.70 1 d PG A 1
C20 C 0.52354(17) 0.44646(18) 0.36116(17) 0.0390(3) Uiso 0.70 1 d PG A 1
F4 F 0.4502(2) 0.3575(2) 0.3065(3) 0.0674(6) Uiso 0.70 1 d PG A 1
F5 F 0.4599(2) 0.5137(3) 0.3597(3) 0.0674(6) Uiso 0.70 1 d PG A 1
F6 F 0.5716(3) 0.4366(3) 0.46006(19) 0.0674(6) Uiso 0.70 1 d PG A 1
S2' S 0.6630(3) 0.4868(3) 0.3362(3) 0.0311(6) Uiso 0.30 1 d PG B 2
O4' O 0.6800(5) 0.3863(4) 0.3034(6) 0.0519(10) Uiso 0.30 1 d PG B 2
O5' O 0.6291(6) 0.5453(5) 0.2549(5) 0.0519(10) Uiso 0.30 1 d PG B 2
O6' O 0.7496(4) 0.5455(5) 0.4395(4) 0.0519(10) Uiso 0.30 1 d PG B 2
C20' C 0.5360(4) 0.4562(5) 0.3557(5) 0.0457(8) Uiso 0.30 1 d PG B 2
F4' F 0.5046(6) 0.5385(6) 0.3864(7) 0.0790(15) Uiso 0.30 1 d PG B 2
F5' F 0.5483(7) 0.4018(7) 0.4280(6) 0.0790(15) Uiso 0.30 1 d PG B 2
F6' F 0.4448(3) 0.4017(7) 0.2695(6) 0.0790(15) Uiso 0.30 1 d PG B 2
Pd1 Pd 0.50240(2) 0.14562(2) -0.47633(2) 0.01696(9) Uani 1 1 d . . .
Cl1 Cl 0.37480(9) 0.10860(8) -0.64925(8) 0.0259(2) Uani 1 1 d . . .
C1 C 0.6479(3) 0.1316(3) -0.4842(3) 0.0188(8) Uani 1 1 d . . .
N1 N 0.6788(3) 0.1271(3) -0.5620(3) 0.0208(7) Uani 1 1 d . . .
Pd2 Pd -0.19237(3) -0.47968(2) -0.11215(2) 0.01910(9) Uani 1 1 d . . .
Cl2 Cl -0.21257(10) -0.32641(8) -0.03683(9) 0.0315(2) Uani 1 1 d . . .
N2 N 0.6088(3) 0.1635(3) -0.3228(3) 0.0194(7) Uani 1 1 d . . .
C2 C 0.7808(4) 0.1046(3) -0.5513(4) 0.0263(9) Uani 1 1 d . . .
H2 H 0.7964 0.1015 -0.6111 0.032 Uiso 1 1 calc R . .
N3 N 0.3592(3) 0.1559(3) -0.4521(3) 0.0237(7) Uani 1 1 d . . .
C3 C 0.8597(4) 0.0867(3) -0.4621(4) 0.0276(9) Uani 1 1 d . . .
H3 H 0.9287 0.0686 -0.4581 0.033 Uiso 1 1 calc R . .
N4 N -0.1336(3) -0.6049(3) -0.1530(3) 0.0209(7) Uani 1 1 d . . .
C4 C 0.8365(4) 0.0957(3) -0.3773(4) 0.0262(9) Uani 1 1 d . . .
H4 H 0.8907 0.0863 -0.3104 0.031 Uiso 1 1 calc R . .
N5 N -0.2533(3) -0.5499(3) 0.0514(3) 0.0230(7) Uani 1 1 d . . .
C5 C 0.7328(3) 0.1186(3) -0.3895(3) 0.0202(8) Uani 1 1 d . . .
N6 N -0.1803(3) -0.4030(3) -0.2226(3) 0.0264(8) Uani 1 1 d . . .
C6 C 0.7050(4) 0.1379(3) -0.3043(3) 0.0222(8) Uani 1 1 d . . .
H6 H 0.7562 0.1321 -0.2346 0.027 Uiso 1 1 calc R . .
O7 O 0.4977(3) 0.2663(3) 0.0002(3) 0.0413(8) Uani 1 1 d . . .
C7 C 0.2805(4) 0.1666(3) -0.4407(3) 0.0238(9) Uani 1 1 d . . .
O8 O 0.0048(3) -0.6531(3) -0.4640(2) 0.0370(8) Uani 1 1 d . . .
C8 C 0.1804(4) 0.1816(4) -0.4267(4) 0.0368(11) Uani 1 1 d . . .
H8A H 0.1851 0.2566 -0.4072 0.055 Uiso 1 1 calc R . .
H8B H 0.1783 0.1488 -0.3695 0.055 Uiso 1 1 calc R . .
H8C H 0.1099 0.1497 -0.4937 0.055 Uiso 1 1 calc R . .
C9 C 0.6065(4) 0.1515(4) -0.6621(3) 0.0325(10) Uani 1 1 d . . .
H9A H 0.5510 0.0877 -0.7120 0.049 Uiso 1 1 calc R . .
H9B H 0.6551 0.1804 -0.6932 0.049 Uiso 1 1 calc R . .
H9C H 0.5646 0.2029 -0.6492 0.049 Uiso 1 1 calc R . .
C11 C 0.5789(3) 0.1857(3) -0.2396(3) 0.0213(8) Uani 1 1 d . . .
C12 C 0.5292(4) 0.2700(3) -0.2316(3) 0.0249(9) Uani 1 1 d . . .
H12 H 0.5139 0.3112 -0.2836 0.030 Uiso 1 1 calc R . .
C13 C 0.5028(4) 0.2934(4) -0.1509(3) 0.0302(10) Uani 1 1 d . . .
H13 H 0.4688 0.3510 -0.1451 0.036 Uiso 1 1 calc R . .
C14 C 0.5254(4) 0.2334(4) -0.0775(3) 0.0307(10) Uani 1 1 d . . .
C15 C 0.5735(4) 0.1482(4) -0.0853(3) 0.0311(10) Uani 1 1 d . . .
H15 H 0.5880 0.1069 -0.0335 0.037 Uiso 1 1 calc R . .
C16 C 0.5999(4) 0.1241(3) -0.1672(3) 0.0257(9) Uani 1 1 d . . .
H16 H 0.6323 0.0656 -0.1740 0.031 Uiso 1 1 calc R . .
C17 C 0.5110(5) 0.2051(5) 0.0748(4) 0.0504(15) Uani 1 1 d . . .
H17A H 0.4638 0.1342 0.0379 0.076 Uiso 1 1 calc R . .
H17B H 0.4861 0.2354 0.1264 0.076 Uiso 1 1 calc R . .
H17C H 0.5926 0.2025 0.1127 0.076 Uiso 1 1 calc R . .
C21 C -0.2014(3) -0.5596(3) -0.0109(3) 0.0213(8) Uani 1 1 d . . .
C22 C -0.2355(4) -0.6063(4) 0.1256(3) 0.0307(10) Uani 1 1 d . . .
H22 H -0.2708 -0.5959 0.1714 0.037 Uiso 1 1 calc R . .
C23 C -0.1693(4) -0.6777(4) 0.1386(3) 0.0332(11) Uani 1 1 d . . .
H23 H -0.1567 -0.7142 0.1943 0.040 Uiso 1 1 calc R . .
C24 C -0.1208(4) -0.6972(3) 0.0717(3) 0.0282(9) Uani 1 1 d . . .
H24 H -0.0769 -0.7489 0.0770 0.034 Uiso 1 1 calc R . .
C25 C -0.1384(4) -0.6390(3) -0.0027(3) 0.0239(9) Uani 1 1 d . . .
C26 C -0.1032(4) -0.6592(3) -0.0833(3) 0.0243(9) Uani 1 1 d . . .
H26 H -0.0597 -0.7101 -0.0853 0.029 Uiso 1 1 calc R . .
C27 C -0.1910(4) -0.3593(3) -0.2858(3) 0.0258(9) Uani 1 1 d . . .
C28 C -0.2060(5) -0.3045(4) -0.3681(4) 0.0381(11) Uani 1 1 d . . .
H28A H -0.2208 -0.3533 -0.4337 0.057 Uiso 1 1 calc R . .
H28B H -0.1358 -0.2503 -0.3456 0.057 Uiso 1 1 calc R . .
H28C H -0.2720 -0.2718 -0.3819 0.057 Uiso 1 1 calc R . .
C29 C -0.3374(4) -0.4830(4) 0.0399(4) 0.0312(10) Uani 1 1 d . . .
H29A H -0.2969 -0.4145 0.0889 0.047 Uiso 1 1 calc R . .
H29B H -0.3971 -0.5160 0.0573 0.047 Uiso 1 1 calc R . .
H29C H -0.3736 -0.4744 -0.0340 0.047 Uiso 1 1 calc R . .
C31 C -0.1003(4) -0.6200(3) -0.2348(3) 0.0218(8) Uani 1 1 d . . .
C32 C -0.1763(4) -0.6123(3) -0.3335(3) 0.0218(8) Uani 1 1 d . . .
H32 H -0.2500 -0.5993 -0.3463 0.026 Uiso 1 1 calc R . .
C33 C -0.1450(4) -0.6237(3) -0.4130(3) 0.0239(9) Uani 1 1 d . . .
H33 H -0.1972 -0.6195 -0.4830 0.029 Uiso 1 1 calc R . .
C34 C -0.0364(4) -0.6416(3) -0.3928(3) 0.0265(9) Uani 1 1 d . . .
C35 C 0.0390(4) -0.6500(4) -0.2943(4) 0.0315(10) Uani 1 1 d . . .
H35 H 0.1126 -0.6631 -0.2814 0.038 Uiso 1 1 calc R . .
C36 C 0.0077(4) -0.6395(3) -0.2154(3) 0.0258(9) Uani 1 1 d . . .
H36 H 0.0594 -0.6453 -0.1459 0.031 Uiso 1 1 calc R . .
C37 C -0.0650(4) -0.6380(4) -0.5643(4) 0.0382(11) Uani 1 1 d . . .
H37A H -0.1354 -0.6941 -0.6001 0.057 Uiso 1 1 calc R . .
H37B H -0.0229 -0.6388 -0.6074 0.057 Uiso 1 1 calc R . .
H37C H -0.0859 -0.5705 -0.5564 0.057 Uiso 1 1 calc R . .
N7 N -0.1083(4) 0.0892(3) -0.0884(3) 0.0421(11) Uani 1 1 d . . .
C41 C -0.1266(4) 0.0013(4) -0.1007(3) 0.0288(10) Uani 1 1 d . . .
C42 C -0.1492(4) -0.1123(4) -0.1165(4) 0.0354(11) Uani 1 1 d . . .
H42A H -0.1150 -0.1408 -0.1610 0.053 Uiso 1 1 calc R . .
H42B H -0.2329 -0.1415 -0.1523 0.053 Uiso 1 1 calc R . .
H42C H -0.1146 -0.1309 -0.0468 0.053 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 S1 O1 115.4(3) . . ?
O2 S1 O3 115.2(2) . . ?
O1 S1 O3 113.6(3) . . ?
O2 S1 C10 101.3(3) . . ?
O1 S1 C10 105.9(3) . . ?
O3 S1 C10 103.3(3) . . ?
F2 C10 F1 106.7(5) . . ?
F2 C10 F3 108.7(5) . . ?
F1 C10 F3 108.1(6) . . ?
F2 C10 S1 110.0(4) . . ?
F1 C10 S1 112.8(4) . . ?
F3 C10 S1 110.4(4) . . ?
O4 S2 O6 114.8 . . ?
O4 S2 O5 114.8 . . ?
O6 S2 O5 114.8 . . ?
O4 S2 C20 103.4 . . ?
O6 S2 C20 103.3 . . ?
O5 S2 C20 103.4 . . ?
F4 C20 F6 105.2 . . ?
F4 C20 F5 105.2 . . ?
F6 C20 F5 105.1 . . ?
F4 C20 S2 113.5 . . ?
F6 C20 S2 113.5 . . ?
F5 C20 S2 113.5 . . ?
O5' S2' O4' 114.8 . . ?
O5' S2' O6' 114.9 . . ?
O4' S2' O6' 114.8 . . ?
O5' S2' C20' 103.3 . . ?
O4' S2' C20' 103.3 . . ?
O6' S2' C20' 103.3 . . ?
F4' C20' F5' 105.2 . . ?
F4' C20' F6' 105.2 . . ?
F5' C20' F6' 105.1 . . ?
F4' C20' S2' 113.5 . . ?
F5' C20' S2' 113.5 . . ?
F6' C20' S2' 113.5 . . ?
N2 Pd1 C1 79.60(15) . . ?
N2 Pd1 N3 94.56(13) . . ?
C1 Pd1 N3 173.73(14) . . ?
N2 Pd1 Cl1 174.02(10) . . ?
C1 Pd1 Cl1 101.71(12) . . ?
N3 Pd1 Cl1 83.87(10) . . ?
N1 C1 C5 113.2(4) . . ?
N1 C1 Pd1 133.6(3) . . ?
C5 C1 Pd1 113.1(3) . . ?
C1 N1 C2 122.8(4) . . ?
C1 N1 C9 120.6(4) . . ?
C2 N1 C9 116.6(3) . . ?
C21 Pd2 N6 176.53(16) . . ?
C21 Pd2 N4 79.94(16) . . ?
N6 Pd2 N4 96.61(14) . . ?
C21 Pd2 Cl2 98.51(13) . . ?
N6 Pd2 Cl2 84.93(11) . . ?
N4 Pd2 Cl2 166.21(10) . . ?
C6 N2 C11 120.2(3) . . ?
C6 N2 Pd1 114.4(3) . . ?
C11 N2 Pd1 124.6(3) . . ?
C3 C2 N1 123.9(4) . . ?
C3 C2 H2 118.0 . . ?
N1 C2 H2 118.0 . . ?
C7 N3 Pd1 176.1(4) . . ?
C2 C3 C4 116.4(4) . . ?
C2 C3 H3 121.8 . . ?
C4 C3 H3 121.8 . . ?
C26 N4 C31 118.5(4) . . ?
C26 N4 Pd2 114.2(3) . . ?
C31 N4 Pd2 125.5(3) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C21 N5 C22 119.9(4) . . ?
C21 N5 C29 123.5(4) . . ?
C22 N5 C29 116.5(4) . . ?
C4 C5 C1 124.5(4) . . ?
C4 C5 C6 123.1(4) . . ?
C1 C5 C6 112.2(4) . . ?
C27 N6 Pd2 168.7(4) . . ?
N2 C6 C5 118.3(4) . . ?
N2 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C14 O7 C17 116.6(4) . . ?
N3 C7 C8 179.2(5) . . ?
C34 O8 C37 115.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 C12 121.1(4) . . ?
C16 C11 N2 119.1(4) . . ?
C12 C11 N2 119.8(4) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
O7 C14 C13 113.0(4) . . ?
O7 C14 C15 125.5(4) . . ?
C13 C14 C15 121.5(4) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 118.5(4) . . ?
C15 C16 H16 120.7 . . ?
C11 C16 H16 120.7 . . ?
O7 C17 H17A 109.5 . . ?
O7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C21 C25 117.2(4) . . ?
N5 C21 Pd2 130.7(3) . . ?
C25 C21 Pd2 112.1(3) . . ?
N5 C22 C23 123.0(4) . . ?
N5 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 116.8(4) . . ?
C25 C24 H24 121.6 . . ?
C23 C24 H24 121.6 . . ?
C24 C25 C26 121.9(4) . . ?
C24 C25 C21 122.8(4) . . ?
C26 C25 C21 115.0(4) . . ?
N4 C26 C25 115.4(4) . . ?
N4 C26 H26 122.3 . . ?
C25 C26 H26 122.3 . . ?
N6 C27 C28 179.1(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 121.1(4) . . ?
C32 C31 N4 117.4(4) . . ?
C36 C31 N4 121.6(4) . . ?
C33 C32 C31 118.5(4) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
O8 C34 C35 113.1(4) . . ?
O8 C34 C33 125.8(4) . . ?
C35 C34 C33 121.1(4) . . ?
C36 C35 C34 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C41 C42 179.4(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.394(4) . ?
S1 O1 1.420(4) . ?
S1 O3 1.443(4) . ?
S1 C10 1.784(6) . ?
C10 F2 1.289(7) . ?
C10 F1 1.307(7) . ?
C10 F3 1.328(7) . ?
S2 O4 1.4298 . ?
S2 O6 1.4302 . ?
S2 O5 1.4303 . ?
S2 C20 1.8001 . ?
C20 F4 1.3032 . ?
C20 F6 1.3034 . ?
C20 F5 1.3037 . ?
S2' O5' 1.4299 . ?
S2' O4' 1.4301 . ?
S2' O6' 1.4302 . ?
S2' C20' 1.8002 . ?
C20' F4' 1.3033 . ?
C20' F5' 1.3033 . ?
C20' F6' 1.3036 . ?
Pd1 N2 1.975(3) . ?
Pd1 C1 1.991(4) . ?
Pd1 N3 2.066(4) . ?
Pd1 Cl1 2.2289(14) . ?
C1 N1 1.322(5) . ?
C1 C5 1.385(6) . ?
N1 C2 1.362(6) . ?
N1 C9 1.444(5) . ?
Pd2 C21 1.932(4) . ?
Pd2 N6 2.030(4) . ?
Pd2 N4 2.042(3) . ?
Pd2 Cl2 2.2652(12) . ?
N2 C6 1.281(5) . ?
N2 C11 1.398(5) . ?
C2 C3 1.328(6) . ?
C2 H2 0.9500 . ?
N3 C7 1.134(5) . ?
C3 C4 1.351(6) . ?
C3 H3 0.9500 . ?
N4 C26 1.265(5) . ?
N4 C31 1.399(5) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
N5 C21 1.327(5) . ?
N5 C22 1.336(6) . ?
N5 C29 1.484(6) . ?
C5 C6 1.402(6) . ?
N6 C27 1.106(5) . ?
C6 H6 0.9500 . ?
O7 C14 1.334(5) . ?
O7 C17 1.391(7) . ?
C7 C8 1.445(6) . ?
O8 C34 1.332(5) . ?
O8 C37 1.386(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.364(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.337(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.359(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(7) . ?
C15 C16 1.353(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C25 1.418(6) . ?
C22 C23 1.355(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.418(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.356(6) . ?
C31 C36 1.393(6) . ?
C32 C33 1.350(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.355(6) . ?
C35 C36 1.341(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N7 C41 1.130(6) . ?
C41 C42 1.461(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 C10 F2 -178.9(4) . . . . ?
O1 S1 C10 F2 60.3(5) . . . . ?
O3 S1 C10 F2 -59.3(4) . . . . ?
O2 S1 C10 F1 -59.9(5) . . . . ?
O1 S1 C10 F1 179.3(4) . . . . ?
O3 S1 C10 F1 59.7(5) . . . . ?
O2 S1 C10 F3 61.2(5) . . . . ?
O1 S1 C10 F3 -59.6(5) . . . . ?
O3 S1 C10 F3 -179.2(4) . . . . ?
O4 S2 C20 F4 180.0 . . . . ?
O6 S2 C20 F4 60.0 . . . . ?
O5 S2 C20 F4 -60.0 . . . . ?
O4 S2 C20 F6 -60.0 . . . . ?
O6 S2 C20 F6 -180.0 . . . . ?
O5 S2 C20 F6 60.0 . . . . ?
O4 S2 C20 F5 60.0 . . . . ?
O6 S2 C20 F5 -60.0 . . . . ?
O5 S2 C20 F5 180.0 . . . . ?
O5' S2' C20' F4' -60.0 . . . . ?
O4' S2' C20' F4' 180.0 . . . . ?
O6' S2' C20' F4' 60.0 . . . . ?
O5' S2' C20' F5' 180.0 . . . . ?
O4' S2' C20' F5' 60.0 . . . . ?
O6' S2' C20' F5' -60.0 . . . . ?
O5' S2' C20' F6' 60.0 . . . . ?
O4' S2' C20' F6' -60.0 . . . . ?
O6' S2' C20' F6' -180.0 . . . . ?
N2 Pd1 C1 N1 -170.8(4) . . . . ?
N3 Pd1 C1 N1 167.6(11) . . . . ?
Cl1 Pd1 C1 N1 15.2(4) . . . . ?
N2 Pd1 C1 C5 13.1(3) . . . . ?
N3 Pd1 C1 C5 -8.5(15) . . . . ?
Cl1 Pd1 C1 C5 -161.0(3) . . . . ?
C5 C1 N1 C2 4.3(5) . . . . ?
Pd1 C1 N1 C2 -171.8(3) . . . . ?
C5 C1 N1 C9 -172.5(4) . . . . ?
Pd1 C1 N1 C9 11.4(6) . . . . ?
C1 Pd1 N2 C6 -13.1(3) . . . . ?
N3 Pd1 N2 C6 164.6(3) . . . . ?
Cl1 Pd1 N2 C6 90.1(10) . . . . ?
C1 Pd1 N2 C11 176.8(3) . . . . ?
N3 Pd1 N2 C11 -5.5(3) . . . . ?
Cl1 Pd1 N2 C11 -80.0(11) . . . . ?
C1 N1 C2 C3 -1.1(6) . . . . ?
C9 N1 C2 C3 175.8(4) . . . . ?
N2 Pd1 N3 C7 115(5) . . . . ?
C1 Pd1 N3 C7 136(5) . . . . ?
Cl1 Pd1 N3 C7 -71(5) . . . . ?
N1 C2 C3 C4 -2.4(7) . . . . ?
C21 Pd2 N4 C26 -16.4(3) . . . . ?
N6 Pd2 N4 C26 164.0(3) . . . . ?
Cl2 Pd2 N4 C26 68.3(5) . . . . ?
C21 Pd2 N4 C31 179.2(3) . . . . ?
N6 Pd2 N4 C31 -0.4(3) . . . . ?
Cl2 Pd2 N4 C31 -96.1(5) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C3 C4 C5 C1 1.3(6) . . . . ?
C3 C4 C5 C6 -174.6(4) . . . . ?
N1 C1 C5 C4 -4.5(6) . . . . ?
Pd1 C1 C5 C4 172.5(3) . . . . ?
N1 C1 C5 C6 171.8(3) . . . . ?
Pd1 C1 C5 C6 -11.2(4) . . . . ?
C21 Pd2 N6 C27 128(3) . . . . ?
N4 Pd2 N6 C27 134.0(18) . . . . ?
Cl2 Pd2 N6 C27 -59.8(18) . . . . ?
C11 N2 C6 C5 -178.5(4) . . . . ?
Pd1 N2 C6 C5 10.9(5) . . . . ?
C4 C5 C6 N2 176.7(4) . . . . ?
C1 C5 C6 N2 0.3(5) . . . . ?
Pd1 N3 C7 C8 -6(40) . . . . ?
C6 N2 C11 C16 -41.9(6) . . . . ?
Pd1 N2 C11 C16 127.6(4) . . . . ?
C6 N2 C11 C12 137.7(4) . . . . ?
Pd1 N2 C11 C12 -52.7(5) . . . . ?
C16 C11 C12 C13 1.2(6) . . . . ?
N2 C11 C12 C13 -178.4(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C17 O7 C14 C13 175.9(4) . . . . ?
C17 O7 C14 C15 -4.8(7) . . . . ?
C12 C13 C14 O7 178.5(4) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
O7 C14 C15 C16 -178.7(4) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C11 0.5(7) . . . . ?
C12 C11 C16 C15 -1.4(6) . . . . ?
N2 C11 C16 C15 178.2(4) . . . . ?
C22 N5 C21 C25 6.7(6) . . . . ?
C29 N5 C21 C25 -169.7(4) . . . . ?
C22 N5 C21 Pd2 -171.4(3) . . . . ?
C29 N5 C21 Pd2 12.2(6) . . . . ?
N6 Pd2 C21 N5 -161(2) . . . . ?
N4 Pd2 C21 N5 -167.0(4) . . . . ?
Cl2 Pd2 C21 N5 26.9(4) . . . . ?
N6 Pd2 C21 C25 21(3) . . . . ?
N4 Pd2 C21 C25 14.9(3) . . . . ?
Cl2 Pd2 C21 C25 -151.3(3) . . . . ?
C21 N5 C22 C23 -2.7(6) . . . . ?
C29 N5 C22 C23 173.9(4) . . . . ?
N5 C22 C23 C24 -2.4(7) . . . . ?
C22 C23 C24 C25 2.8(7) . . . . ?
C23 C24 C25 C26 -173.2(4) . . . . ?
C23 C24 C25 C21 1.5(6) . . . . ?
N5 C21 C25 C24 -6.3(6) . . . . ?
Pd2 C21 C25 C24 172.2(3) . . . . ?
N5 C21 C25 C26 168.7(4) . . . . ?
Pd2 C21 C25 C26 -12.8(4) . . . . ?
C31 N4 C26 C25 179.2(3) . . . . ?
Pd2 N4 C26 C25 13.6(5) . . . . ?
C24 C25 C26 N4 174.2(4) . . . . ?
C21 C25 C26 N4 -0.8(5) . . . . ?
Pd2 N6 C27 C28 -67(36) . . . . ?
C26 N4 C31 C32 144.0(4) . . . . ?
Pd2 N4 C31 C32 -52.2(5) . . . . ?
C26 N4 C31 C36 -37.6(6) . . . . ?
Pd2 N4 C31 C36 126.3(4) . . . . ?
C36 C31 C32 C33 -0.2(6) . . . . ?
N4 C31 C32 C33 178.2(4) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C37 O8 C34 C35 -175.6(4) . . . . ?
C37 O8 C34 C33 4.9(7) . . . . ?
C32 C33 C34 O8 -179.3(4) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
O8 C34 C35 C36 179.7(4) . . . . ?
C33 C34 C35 C36 -0.8(7) . . . . ?
C34 C35 C36 C31 -0.2(7) . . . . ?
C32 C31 C36 C35 0.7(7) . . . . ?
N4 C31 C36 C35 -177.7(4) . . . . ?
