#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178687 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079816.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_4079816
loop_
_publ_author_name
'Mechler, Melanie'
'Latendorf, Katja'
'Frey, Wolfgang'
'Peters, René'
_publ_section_title
;
 Homo- and Heterobimetallic Pd--, Ag--, and Ni--Hybrid Salen--Bis-NHC
 Complexes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              112
_journal_paper_doi               10.1021/om3008629
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration rd
_chemical_formula_sum            'C46.88 H53.75 Cl1.75 F12 N6 Ni O2 P2 Pd'
_chemical_formula_weight         1250.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   61.674(4)
_cell_length_b                   12.8551(10)
_cell_length_c                   13.3812(9)
_cell_measurement_reflns_used    16077
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.43
_cell_measurement_theta_min      2.15
_cell_volume                     10609.0(13)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53537
_diffrn_reflns_theta_full        65.43
_diffrn_reflns_theta_max         65.43
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             5078
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         16720
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+180.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2253
_reflns_number_gt                16077
_reflns_number_total             16720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3008629_si_003.cif
_cod_data_source_block           s1865lc2
_cod_database_code               4079816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
Pd1A Pd 0.076887(14) 0.55625(8) 0.44131(7) 0.0317(2) Uani 1 1 d .
Ni1A Ni 0.05433(3) 0.39934(18) 0.57787(16) 0.0309(5) Uani 1 1 d .
O1A O 0.06056(14) 0.4135(7) 0.4416(7) 0.038(2) Uani 1 1 d .
N1A N 0.04862(19) 0.2571(9) 0.5687(9) 0.041(3) Uani 1 1 d .
C1A C 0.0444(3) 0.2142(13) 0.6710(11) 0.048(4) Uani 1 1 d .
H1A H 0.0583 0.2131 0.7093 0.058 Uiso 1 1 calc R
O2A O 0.06543(14) 0.5358(8) 0.5902(6) 0.037(2) Uani 1 1 d .
N2A N 0.04159(18) 0.3955(8) 0.7030(9) 0.033(3) Uani 1 1 d .
C2A C 0.0343(3) 0.1083(11) 0.6748(12) 0.054(5) Uani 1 1 d .
H2A1 H 0.0448 0.0556 0.6507 0.065 Uiso 1 1 calc R
H2A2 H 0.0214 0.1062 0.6310 0.065 Uiso 1 1 calc R
N3A N 0.07496(17) 0.5236(10) 0.2292(8) 0.038(3) Uani 1 1 d .
C3A C 0.0279(4) 0.0847(17) 0.7809(16) 0.079(6) Uani 1 1 d U
H3A1 H 0.0409 0.0877 0.8244 0.094 Uiso 1 1 calc R
H3A2 H 0.0218 0.0134 0.7847 0.094 Uiso 1 1 calc R
C4A C 0.0110(3) 0.1629(16) 0.8178(15) 0.072(5) Uani 1 1 d U
H4A1 H 0.0054 0.1428 0.8845 0.086 Uiso 1 1 calc R
H4A2 H -0.0013 0.1674 0.7706 0.086 Uiso 1 1 calc R
N4A N 0.10800(16) 0.5551(10) 0.2702(8) 0.038(3) Uani 1 1 d .
N5A N 0.09686(16) 0.7362(8) 0.5327(7) 0.028(2) Uani 1 1 d .
C5A C 0.0234(4) 0.2679(14) 0.8230(12) 0.075(7) Uani 1 1 d .
H5A1 H 0.0141 0.3227 0.8523 0.090 Uiso 1 1 calc R
H5A2 H 0.0366 0.2607 0.8645 0.090 Uiso 1 1 calc R
N6A N 0.08311(17) 0.7807(9) 0.3910(8) 0.034(3) Uani 1 1 d .
C6A C 0.0294(2) 0.2949(12) 0.7170(11) 0.040(3) Uani 1 1 d .
H6A H 0.0158 0.2980 0.6764 0.049 Uiso 1 1 calc R
C7A C 0.04897(19) 0.2038(11) 0.4907(10) 0.035(3) Uani 1 1 d .
H7A H 0.0486 0.1304 0.4985 0.042 Uiso 1 1 calc R
C8A C 0.04991(19) 0.2426(9) 0.3911(8) 0.023(3) Uani 1 1 d U
C9A C 0.0537(2) 0.3500(11) 0.3704(10) 0.034(3) Uani 1 1 d .
C10A C 0.0494(2) 0.3795(12) 0.2740(12) 0.039(3) Uani 1 1 d .
C11A C 0.0438(2) 0.3098(12) 0.1995(11) 0.042(4) Uani 1 1 d .
H11A H 0.0414 0.3345 0.1335 0.050 Uiso 1 1 calc R
C12A C 0.0415(3) 0.2019(14) 0.2201(12) 0.052(4) Uani 1 1 d .
C13A C 0.0444(2) 0.1735(11) 0.3149(9) 0.032(3) Uani 1 1 d .
H13A H 0.0427 0.1021 0.3315 0.039 Uiso 1 1 calc R
C14A C 0.0346(3) 0.1256(16) 0.1357(15) 0.070(5) Uani 1 1 d U
C15A C 0.0368(4) 0.0175(17) 0.1680(17) 0.082(6) Uani 1 1 d U
H15A H 0.0377 -0.0279 0.1092 0.123 Uiso 1 1 calc R
H15B H 0.0241 -0.0020 0.2081 0.123 Uiso 1 1 calc R
H15C H 0.0500 0.0098 0.2082 0.123 Uiso 1 1 calc R
C16A C 0.0506(3) 0.1398(15) 0.0509(15) 0.070(5) Uani 1 1 d U
H16A H 0.0653 0.1272 0.0752 0.105 Uiso 1 1 calc R
H16B H 0.0495 0.2111 0.0252 0.105 Uiso 1 1 calc R
H16C H 0.0472 0.0905 -0.0028 0.105 Uiso 1 1 calc R
C17A C 0.0121(4) 0.1499(15) 0.1074(16) 0.089(8) Uani 1 1 d .
H17A H 0.0055 0.0885 0.0767 0.133 Uiso 1 1 calc R
H17B H 0.0121 0.2076 0.0595 0.133 Uiso 1 1 calc R
H17C H 0.0039 0.1697 0.1671 0.133 Uiso 1 1 calc R
C18A C 0.0518(2) 0.4936(11) 0.2425(9) 0.034(3) Uani 1 1 d .
H18A H 0.0440 0.5050 0.1789 0.041 Uiso 1 1 calc R
H18B H 0.0452 0.5388 0.2939 0.041 Uiso 1 1 calc R
C19A C 0.0880(2) 0.5473(12) 0.3030(10) 0.038(3) Uani 1 1 d .
C20A C 0.1083(2) 0.5301(11) 0.1694(10) 0.035(3) Uani 1 1 d U
C21A C 0.0869(2) 0.5073(14) 0.1426(11) 0.046(4) Uani 1 1 d .
C22A C 0.0816(2) 0.4794(14) 0.0464(13) 0.057(5) Uani 1 1 d .
H22A H 0.0673 0.4597 0.0291 0.068 Uiso 1 1 calc R
C23A C 0.0977(2) 0.4810(13) -0.0232(9) 0.045(4) Uani 1 1 d .
H23A H 0.0940 0.4703 -0.0913 0.054 Uiso 1 1 calc R
C24A C 0.1192(2) 0.4973(15) 0.0007(12) 0.054(5) Uani 1 1 d .
H24A H 0.1301 0.4890 -0.0489 0.065 Uiso 1 1 calc R
C25A C 0.1252(2) 0.5272(15) 0.1013(11) 0.054(5) Uani 1 1 d .
H25A H 0.1397 0.5436 0.1193 0.064 Uiso 1 1 calc R
C26A C 0.1274(2) 0.5709(14) 0.3311(11) 0.045(4) Uani 1 1 d .
H26A H 0.1337 0.6391 0.3158 0.068 Uiso 1 1 calc R
H26B H 0.1380 0.5163 0.3163 0.068 Uiso 1 1 calc R
H26C H 0.1235 0.5681 0.4020 0.068 Uiso 1 1 calc R
C27A C 0.0409(2) 0.4706(11) 0.7629(11) 0.037(3) Uani 1 1 d .
H27A H 0.0311 0.4652 0.8174 0.045 Uiso 1 1 calc R
C28A C 0.0539(2) 0.5664(10) 0.7559(10) 0.030(3) Uani 1 1 d .
C29A C 0.06735(18) 0.5865(9) 0.6797(9) 0.024(3) Uani 1 1 d U
C30A C 0.0842(2) 0.6593(9) 0.6912(9) 0.029(3) Uani 1 1 d .
C31A C 0.0845(2) 0.7148(9) 0.7768(10) 0.031(3) Uani 1 1 d .
H31A H 0.0963 0.7605 0.7877 0.038 Uiso 1 1 calc R
C32A C 0.0685(2) 0.7097(11) 0.8501(10) 0.034(3) Uani 1 1 d U
C33A C 0.0542(2) 0.6296(11) 0.8408(10) 0.038(3) Uani 1 1 d .
H33A H 0.0442 0.6164 0.8933 0.045 Uiso 1 1 calc R
C34A C 0.0690(3) 0.7814(13) 0.9431(14) 0.058(4) Uani 1 1 d U
C35A C 0.0522(3) 0.7529(15) 1.0203(12) 0.070(6) Uani 1 1 d .
H35A H 0.0541 0.7966 1.0797 0.104 Uiso 1 1 calc R
H35B H 0.0539 0.6796 1.0389 0.104 Uiso 1 1 calc R
H35C H 0.0377 0.7639 0.9925 0.104 Uiso 1 1 calc R
C36A C 0.0695(4) 0.8878(17) 0.9090(17) 0.083(6) Uani 1 1 d U
H36A H 0.0552 0.9064 0.8817 0.124 Uiso 1 1 calc R
H36B H 0.0805 0.8955 0.8569 0.124 Uiso 1 1 calc R
H36C H 0.0729 0.9337 0.9652 0.124 Uiso 1 1 calc R
C37A C 0.0912(3) 0.7619(17) 1.0006(15) 0.072(5) Uani 1 1 d U
H37A H 0.1033 0.7629 0.9527 0.108 Uiso 1 1 calc R
H37B H 0.0907 0.6941 1.0340 0.108 Uiso 1 1 calc R
H37C H 0.0934 0.8167 1.0505 0.108 Uiso 1 1 calc R
C38A C 0.10266(18) 0.6714(11) 0.6179(9) 0.027(3) Uani 1 1 d .
H38A H 0.1152 0.7028 0.6527 0.033 Uiso 1 1 calc R
H38B H 0.1071 0.6018 0.5936 0.033 Uiso 1 1 calc R
C39A C 0.0872(2) 0.6999(10) 0.4508(10) 0.033(3) Uani 1 1 d U
C40A C 0.0900(2) 0.8719(11) 0.4393(9) 0.036(3) Uani 1 1 d .
C41A C 0.09885(19) 0.8468(10) 0.5290(8) 0.026(3) Uani 1 1 d .
C42A C 0.0888(2) 0.9755(12) 0.4112(10) 0.040(3) Uani 1 1 d .
H42A H 0.0824 0.9955 0.3495 0.048 Uiso 1 1 calc R
C43A C 0.0973(2) 1.0489(15) 0.4764(12) 0.054(4) Uani 1 1 d .
H43A H 0.0974 1.1202 0.4579 0.064 Uiso 1 1 calc R
C44A C 0.1055(2) 1.0196(11) 0.5676(10) 0.040(3) Uani 1 1 d .
H44A H 0.1107 1.0716 0.6122 0.047 Uiso 1 1 calc R
C45A C 0.1064(2) 0.9170(10) 0.5957(9) 0.032(3) Uani 1 1 d .
H45A H 0.1121 0.8964 0.6586 0.039 Uiso 1 1 calc R
C46A C 0.0717(2) 0.7831(15) 0.2942(11) 0.053(4) Uani 1 1 d .
H46A H 0.0824 0.7825 0.2398 0.080 Uiso 1 1 calc R
H46B H 0.0629 0.8465 0.2899 0.080 Uiso 1 1 calc R
H46C H 0.0623 0.7220 0.2885 0.080 Uiso 1 1 calc R
Pd1B Pd 0.180639(14) 0.16794(7) 0.95376(7) 0.0254(2) Uani 1 1 d .
Ni1B Ni 0.20871(3) -0.02859(14) 0.94807(16) 0.0256(4) Uani 1 1 d .
O1B O 0.20367(12) 0.0873(6) 0.8628(6) 0.0204(17) Uani 1 1 d U
N1B N 0.23058(16) -0.0849(8) 0.8707(7) 0.027(2) Uani 1 1 d .
C1B C 0.2395(2) -0.1821(9) 0.9170(11) 0.033(3) Uani 1 1 d .
H1B H 0.2496 -0.1625 0.9722 0.039 Uiso 1 1 calc R
O2B O 0.19226(13) 0.0439(6) 1.0421(6) 0.0266(17) Uani 1 1 d .
N2B N 0.20929(16) -0.1523(8) 1.0181(8) 0.031(2) Uani 1 1 d .
C2B C 0.2514(2) -0.2530(10) 0.8437(10) 0.033(3) Uani 1 1 d .
H2B1 H 0.2644 -0.2170 0.8171 0.040 Uiso 1 1 calc R
H2B2 H 0.2418 -0.2706 0.7869 0.040 Uiso 1 1 calc R
N3B N 0.17554(17) 0.2888(9) 0.7741(8) 0.031(2) Uani 1 1 d .
C3B C 0.2582(3) -0.3522(10) 0.8986(11) 0.044(4) Uani 1 1 d .
H3B1 H 0.2653 -0.4002 0.8509 0.053 Uiso 1 1 calc R
H3B2 H 0.2689 -0.3344 0.9511 0.053 Uiso 1 1 calc R
N4B N 0.17670(17) 0.3940(7) 0.8970(8) 0.028(2) Uani 1 1 d U
C4B C 0.2390(2) -0.4058(10) 0.9458(11) 0.038(3) Uani 1 1 d .
H4B1 H 0.2442 -0.4670 0.9839 0.045 Uiso 1 1 calc R
H4B2 H 0.2293 -0.4313 0.8924 0.045 Uiso 1 1 calc R
N5B N 0.16248(16) 0.2293(7) 1.1421(8) 0.025(2) Uani 1 1 d .
C5B C 0.22615(19) -0.3343(9) 1.0162(9) 0.027(3) Uani 1 1 d .
H5B1 H 0.2128 -0.3700 1.0389 0.032 Uiso 1 1 calc R
H5B2 H 0.2350 -0.3172 1.0757 0.032 Uiso 1 1 calc R
C6B C 0.2202(2) -0.2348(10) 0.9603(10) 0.034(3) Uani 1 1 d .
H6B H 0.2105 -0.2545 0.9038 0.041 Uiso 1 1 calc R
N6B N 0.13657(18) 0.2241(9) 1.0303(8) 0.038(3) Uani 1 1 d .
C7B C 0.2391(2) -0.0402(9) 0.7935(9) 0.025(3) Uani 1 1 d .
H7B H 0.2526 -0.0666 0.7711 0.031 Uiso 1 1 calc R
C8B C 0.2301(2) 0.0446(10) 0.7388(9) 0.027(3) Uani 1 1 d .
C9B C 0.2105(2) 0.0951(10) 0.7688(10) 0.032(3) Uani 1 1 d .
C10B C 0.19983(19) 0.1559(9) 0.6977(8) 0.023(2) Uani 1 1 d .
C11B C 0.2097(2) 0.1751(9) 0.6063(9) 0.029(3) Uani 1 1 d .
H11B H 0.2021 0.2147 0.5579 0.035 Uiso 1 1 calc R
C12B C 0.2301(2) 0.1394(9) 0.5825(9) 0.027(3) Uani 1 1 d .
C13B C 0.23984(18) 0.0729(9) 0.6473(9) 0.026(3) Uani 1 1 d .
H13B H 0.2536 0.0446 0.6306 0.032 Uiso 1 1 calc R
C14B C 0.2411(2) 0.1693(11) 0.4812(8) 0.032(3) Uani 1 1 d .
C15B C 0.2454(3) 0.2944(13) 0.4823(15) 0.064(5) Uani 1 1 d .
H15D H 0.2556 0.3115 0.5361 0.096 Uiso 1 1 calc R
H15E H 0.2317 0.3310 0.4935 0.096 Uiso 1 1 calc R
H15F H 0.2516 0.3159 0.4180 0.096 Uiso 1 1 calc R
C16B C 0.2254(3) 0.1536(18) 0.3985(12) 0.070(6) Uani 1 1 d .
H16D H 0.2328 0.1203 0.3421 0.106 Uiso 1 1 calc R
H16E H 0.2196 0.2211 0.3773 0.106 Uiso 1 1 calc R
H16F H 0.2135 0.1092 0.4215 0.106 Uiso 1 1 calc R
C17B C 0.2622(3) 0.1161(12) 0.4668(12) 0.051(4) Uani 1 1 d .
H17D H 0.2597 0.0419 0.4545 0.076 Uiso 1 1 calc R
H17E H 0.2711 0.1246 0.5269 0.076 Uiso 1 1 calc R
H17F H 0.2697 0.1468 0.4094 0.076 Uiso 1 1 calc R
C18B C 0.1770(2) 0.1889(10) 0.7172(9) 0.030(3) Uani 1 1 d U
H18C H 0.1696 0.1336 0.7554 0.036 Uiso 1 1 calc R
H18D H 0.1694 0.1970 0.6525 0.036 Uiso 1 1 calc R
C19B C 0.17586(19) 0.2947(8) 0.8701(8) 0.019(2) Uani 1 1 d U
C20B C 0.1770(2) 0.3864(10) 0.7297(10) 0.030(3) Uani 1 1 d U
C21B C 0.1772(2) 0.4536(11) 0.8105(11) 0.038(3) Uani 1 1 d .
C22B C 0.1784(3) 0.5611(10) 0.7965(11) 0.042(3) Uani 1 1 d .
H22B H 0.1785 0.6073 0.8519 0.051 Uiso 1 1 calc R
C23B C 0.1795(3) 0.5975(11) 0.7016(12) 0.050(4) Uani 1 1 d .
H23B H 0.1804 0.6704 0.6910 0.060 Uiso 1 1 calc R
C24B C 0.1795(3) 0.5293(12) 0.6165(12) 0.048(4) Uani 1 1 d .
H24B H 0.1806 0.5566 0.5507 0.057 Uiso 1 1 calc R
C25B C 0.1778(3) 0.4230(9) 0.6322(11) 0.040(3) Uani 1 1 d .
H25B H 0.1771 0.3762 0.5774 0.048 Uiso 1 1 calc R
C26B C 0.1791(2) 0.4392(9) 0.9951(10) 0.034(3) Uani 1 1 d .
H26D H 0.1683 0.4085 1.0404 0.051 Uiso 1 1 calc R
H26E H 0.1767 0.5145 0.9911 0.051 Uiso 1 1 calc R
H26F H 0.1937 0.4253 1.0203 0.051 Uiso 1 1 calc R
C27B C 0.2004(2) -0.1687(9) 1.1026(9) 0.027(3) Uani 1 1 d .
H27B H 0.1997 -0.2388 1.1247 0.033 Uiso 1 1 calc R
C28B C 0.19113(18) -0.0903(9) 1.1683(9) 0.022(2) Uani 1 1 d U
C29B C 0.18894(18) 0.0142(9) 1.1376(8) 0.021(2) Uani 1 1 d .
C30B C 0.1832(2) 0.0835(8) 1.2139(10) 0.028(3) Uani 1 1 d .
C31B C 0.1783(2) 0.0510(10) 1.3095(9) 0.031(3) Uani 1 1 d .
H31B H 0.1743 0.1012 1.3583 0.037 Uiso 1 1 calc R
C32B C 0.17893(19) -0.0539(9) 1.3361(9) 0.025(2) Uani 1 1 d .
C33B C 0.1855(2) -0.1241(10) 1.2656(10) 0.032(3) Uani 1 1 d .
H33B H 0.1863 -0.1959 1.2819 0.038 Uiso 1 1 calc R
C34B C 0.1723(2) -0.0900(9) 1.4407(10) 0.032(3) Uani 1 1 d .
C35B C 0.1544(2) -0.1721(10) 1.4361(10) 0.037(3) Uani 1 1 d .
H35D H 0.1496 -0.1891 1.5040 0.056 Uiso 1 1 calc R
H35E H 0.1599 -0.2350 1.4036 0.056 Uiso 1 1 calc R
H35F H 0.1421 -0.1449 1.3977 0.056 Uiso 1 1 calc R
C36B C 0.1927(3) -0.1407(14) 1.4911(15) 0.061(5) Uani 1 1 d .
H36D H 0.1936 -0.1184 1.5610 0.092 Uiso 1 1 calc R
H36E H 0.2058 -0.1188 1.4555 0.092 Uiso 1 1 calc R
H36F H 0.1914 -0.2167 1.4883 0.092 Uiso 1 1 calc R
C37B C 0.1640(2) -0.0002(11) 1.5080(11) 0.043(4) Uani 1 1 d .
H37D H 0.1747 0.0559 1.5091 0.065 Uiso 1 1 calc R
H37E H 0.1617 -0.0262 1.5760 0.065 Uiso 1 1 calc R
H37F H 0.1503 0.0264 1.4813 0.065 Uiso 1 1 calc R
C38B C 0.18286(19) 0.2022(9) 1.1917(8) 0.020(2) Uani 1 1 d U
H38C H 0.1842 0.2417 1.2549 0.024 Uiso 1 1 calc R
H38D H 0.1953 0.2208 1.1481 0.024 Uiso 1 1 calc R
C39B C 0.15791(19) 0.2144(8) 1.0444(9) 0.024(2) Uani 1 1 d .
C40B C 0.1270(2) 0.2445(14) 1.1237(11) 0.048(4) Uani 1 1 d .
C41B C 0.1431(2) 0.2480(11) 1.1953(11) 0.038(3) Uani 1 1 d .
C42B C 0.1387(3) 0.2647(11) 1.2955(12) 0.044(4) Uani 1 1 d .
H42B H 0.1500 0.2659 1.3439 0.053 Uiso 1 1 calc R
C43B C 0.1178(3) 0.2792(13) 1.3217(14) 0.061(5) Uani 1 1 d .
H43B H 0.1142 0.2927 1.3895 0.074 Uiso 1 1 calc R
C44B C 0.1018(4) 0.2747(18) 1.2512(17) 0.079(6) Uani 1 1 d U
H44B H 0.0873 0.2853 1.2726 0.094 Uiso 1 1 calc R
C45B C 0.1054(3) 0.2550(17) 1.1471(14) 0.068(6) Uani 1 1 d .
H45B H 0.0941 0.2497 1.0992 0.081 Uiso 1 1 calc R
C46B C 0.1256(2) 0.2104(13) 0.9351(12) 0.050(4) Uani 1 1 d .
H46D H 0.1363 0.2085 0.8812 0.074 Uiso 1 1 calc R
H46E H 0.1156 0.2686 0.9241 0.074 Uiso 1 1 calc R
H46F H 0.1174 0.1450 0.9360 0.074 Uiso 1 1 calc R
P1A P 0.11362(6) 0.3316(3) 0.6600(3) 0.0466(9) Uani 1 1 d .
F1A F 0.09803(15) 0.2898(9) 0.5728(8) 0.068(3) Uani 1 1 d U
F2A F 0.12916(16) 0.3702(8) 0.7501(8) 0.067(3) Uani 1 1 d U
F3A F 0.09389(18) 0.3933(11) 0.7097(9) 0.088(4) Uani 1 1 d U
F4A F 0.1194(2) 0.4293(9) 0.5959(10) 0.097(4) Uani 1 1 d U
F5A F 0.1075(2) 0.2305(9) 0.7245(8) 0.081(3) Uani 1 1 d U
F6A F 0.13301(15) 0.2704(8) 0.6103(9) 0.067(3) Uani 1 1 d U
P1B P 0.19447(6) 0.5239(3) 1.2699(3) 0.0352(8) Uani 1 1 d .
F1B F 0.18114(15) 0.5816(7) 1.1810(7) 0.054(2) Uani 1 1 d U
F2B F 0.20768(15) 0.4658(7) 1.3540(7) 0.057(2) Uani 1 1 d U
F3B F 0.18129(15) 0.5846(7) 1.3516(6) 0.050(2) Uani 1 1 d U
F4B F 0.20808(14) 0.4620(8) 1.1870(7) 0.059(3) Uani 1 1 d U
F5B F 0.21211(13) 0.6135(7) 1.2664(7) 0.048(2) Uani 1 1 d U
F6B F 0.17679(14) 0.4336(7) 1.2662(8) 0.062(3) Uani 1 1 d U
P1C P 0.0000 0.5000 0.0236(4) 0.0360(12) Uani 1 2 d S
F1C F 0.02448(12) 0.4611(7) 0.0218(6) 0.045(2) Uani 1 1 d U
F2C F 0.0000 0.5000 -0.0967(9) 0.058(4) Uani 1 2 d SU
F3C F 0.0000 0.5000 0.1385(9) 0.080(5) Uani 1 2 d SU
F4C F 0.00807(17) 0.6168(8) 0.0230(10) 0.083(3) Uani 1 1 d U
P1D P 0.15406(7) 0.8728(3) 0.8252(3) 0.0480(10) Uani 1 1 d .
F1D F 0.16005(16) 0.9473(9) 0.9161(7) 0.068(3) Uani 1 1 d U
F2D F 0.14829(15) 0.8015(8) 0.7325(7) 0.063(3) Uani 1 1 d U
F3D F 0.1787(2) 0.8646(14) 0.7988(11) 0.119(5) Uani 1 1 d U
F4D F 0.12968(16) 0.8834(9) 0.8532(8) 0.072(3) Uani 1 1 d U
F5D F 0.1512(2) 0.9716(9) 0.7555(9) 0.092(4) Uani 1 1 d U
F6D F 0.1571(3) 0.7805(11) 0.8951(11) 0.116(5) Uani 1 1 d U
C1S C 0.2651(4) -0.114(2) 1.258(2) 0.100(8) Uani 1 1 d U
H1S1 H 0.2697 -0.1608 1.3128 0.120 Uiso 1 1 calc R
H1S2 H 0.2728 -0.0467 1.2674 0.120 Uiso 1 1 calc R
Cl1S Cl 0.27303(9) -0.1682(4) 1.1433(4) 0.0767(13) Uani 1 1 d .
Cl2S Cl 0.23819(10) -0.0922(6) 1.2693(5) 0.101(2) Uani 1 1 d .
C2S C -0.0059(18) 0.435(4) 0.4658(9) 0.12(4) Uani 0.25 1 d PDU
H2S1 H 0.0024 0.3666 0.4667 0.146 Uiso 0.25 1 d P
H2S2 H -0.0215 0.4148 0.4667 0.146 Uiso 0.25 1 d P
Cl3S Cl 0.0000 0.5000 0.3586(8) 0.078(5) Uani 0.50 2 d SPD
Cl4S Cl 0.0000 0.5000 0.5727(8) 0.082(5) Uani 0.50 2 d SPD
C3S C 0.1344(4) 0.907(2) 0.112(2) 0.039(7) Uani 0.50 1 d PU
H3S1 H 0.1491 0.9384 0.1140 0.047 Uiso 0.50 1 calc PR
H3S2 H 0.1299 0.9025 0.0414 0.047 Uiso 0.50 1 calc PR
Cl5S Cl 0.13569(18) 0.7831(7) 0.1617(8) 0.077(3) Uani 0.50 1 d PU
Cl6S Cl 0.11739(18) 0.9853(8) 0.1722(9) 0.083(3) Uani 0.50 1 d PU
P1E P 0.02029(14) 0.8724(7) 0.4667(8) 0.057(2) Uani 0.50 1 d P
F1E F 0.0345(3) 0.7847(15) 0.4900(18) 0.070(6) Uani 0.50 1 d PU
F2E F 0.0013(3) 0.7987(16) 0.4778(15) 0.066(5) Uani 0.50 1 d PU
F3E F 0.0386(3) 0.9430(15) 0.4503(17) 0.070(5) Uani 0.50 1 d PU
F4E F 0.0223(5) 0.887(2) 0.578(2) 0.111(9) Uani 0.50 1 d PU
F5E F 0.0173(6) 0.847(3) 0.353(3) 0.138(12) Uani 0.50 1 d PU
F6E F 0.0030(10) 0.953(4) 0.456(4) 0.21(2) Uani 0.50 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
C39A Pd1A C19A 90.2(6) . .
C39A Pd1A O1A 169.6(4) . .
C19A Pd1A O1A 96.7(5) . .
C39A Pd1A O2A 99.4(5) . .
C19A Pd1A O2A 169.6(5) . .
O1A Pd1A O2A 74.4(4) . .
C39A Pd1A Ni1A 137.0(4) . .
C19A Pd1A Ni1A 132.7(4) . .
O1A Pd1A Ni1A 37.0(2) . .
O2A Pd1A Ni1A 37.7(3) . .
N2A Ni1A N1A 87.3(5) . .
N2A Ni1A O1A 166.2(5) . .
N1A Ni1A O1A 94.0(5) . .
N2A Ni1A O2A 95.7(4) . .
N1A Ni1A O2A 169.5(5) . .
O1A Ni1A O2A 85.4(4) . .
N2A Ni1A Pd1A 138.8(3) . .
N1A Ni1A Pd1A 133.9(4) . .
O1A Ni1A Pd1A 42.3(3) . .
O2A Ni1A Pd1A 43.5(3) . .
C9A O1A Ni1A 125.1(9) . .
C9A O1A Pd1A 133.9(9) . .
Ni1A O1A Pd1A 100.7(4) . .
C7A N1A C1A 124.4(14) . .
C7A N1A Ni1A 126.1(12) . .
C1A N1A Ni1A 109.4(9) . .
N1A C1A C2A 115.9(13) . .
N1A C1A C6A 103.0(12) . .
C2A C1A C6A 110.6(14) . .
N1A C1A H1A 109.0 . .
C2A C1A H1A 109.0 . .
C6A C1A H1A 109.0 . .
C29A O2A Ni1A 123.3(8) . .
C29A O2A Pd1A 137.0(8) . .
Ni1A O2A Pd1A 98.8(4) . .
C27A N2A C6A 124.2(12) . .
C27A N2A Ni1A 124.9(10) . .
C6A N2A Ni1A 110.4(9) . .
C1A C2A C3A 109.0(14) . .
C1A C2A H2A1 109.9 . .
C3A C2A H2A1 109.9 . .
C1A C2A H2A2 109.9 . .
C3A C2A H2A2 109.9 . .
H2A1 C2A H2A2 108.3 . .
C19A N3A C21A 110.0(11) . .
C19A N3A C18A 123.8(11) . .
C21A N3A C18A 124.6(11) . .
C2A C3A C4A 110.6(17) . .
C2A C3A H3A1 109.5 . .
C4A C3A H3A1 109.5 . .
C2A C3A H3A2 109.5 . .
C4A C3A H3A2 109.5 . .
H3A1 C3A H3A2 108.1 . .
C3A C4A C5A 104.4(17) . .
C3A C4A H4A1 110.9 . .
C5A C4A H4A1 110.9 . .
C3A C4A H4A2 110.9 . .
C5A C4A H4A2 110.9 . .
H4A1 C4A H4A2 108.9 . .
C19A N4A C20A 108.8(11) . .
C19A N4A C26A 126.4(11) . .
C20A N4A C26A 124.2(11) . .
C39A N5A C41A 111.1(10) . .
C39A N5A C38A 123.6(11) . .
C41A N5A C38A 125.1(10) . .
C6A C5A C4A 106.2(14) . .
C6A C5A H5A1 110.5 . .
C4A C5A H5A1 110.5 . .
C6A C5A H5A2 110.5 . .
C4A C5A H5A2 110.5 . .
H5A1 C5A H5A2 108.7 . .
C39A N6A C40A 108.4(11) . .
C39A N6A C46A 129.3(13) . .
C40A N6A C46A 122.1(12) . .
C5A C6A N2A 115.9(13) . .
C5A C6A C1A 111.8(15) . .
N2A C6A C1A 103.2(11) . .
C5A C6A H6A 108.5 . .
N2A C6A H6A 108.5 . .
C1A C6A H6A 108.5 . .
N1A C7A C8A 126.2(14) . .
N1A C7A H7A 116.9 . .
C8A C7A H7A 116.9 . .
C13A C8A C7A 116.8(11) . .
C13A C8A C9A 121.0(11) . .
C7A C8A C9A 121.8(11) . .
O1A C9A C10A 124.6(13) . .
O1A C9A C8A 120.7(12) . .
C10A C9A C8A 114.7(12) . .
C9A C10A C11A 123.2(14) . .
C9A C10A C18A 120.3(13) . .
C11A C10A C18A 116.5(14) . .
C10A C11A C12A 121.1(15) . .
C10A C11A H11A 119.5 . .
C12A C11A H11A 119.5 . .
C13A C12A C11A 116.1(14) . .
C13A C12A C14A 123.7(17) . .
C11A C12A C14A 120.0(15) . .
C12A C13A C8A 123.6(14) . .
C12A C13A H13A 118.2 . .
C8A C13A H13A 118.2 . .
C15A C14A C17A 111(2) . .
C15A C14A C16A 106.1(18) . .
C17A C14A C16A 113.2(18) . .
C15A C14A C12A 111.1(17) . .
C17A C14A C12A 108.1(15) . .
C16A C14A C12A 106.9(17) . .
C14A C15A H15A 109.5 . .
C14A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C14A C16A H16A 109.5 . .
C14A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C14A C17A H17A 109.5 . .
C14A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C14A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
N3A C18A C10A 112.1(11) . .
N3A C18A H18A 109.2 . .
C10A C18A H18A 109.2 . .
N3A C18A H18B 109.2 . .
C10A C18A H18B 109.2 . .
H18A C18A H18B 107.9 . .
N3A C19A N4A 109.9(12) . .
N3A C19A Pd1A 120.6(10) . .
N4A C19A Pd1A 129.3(9) . .
C25A C20A N4A 131.2(13) . .
C25A C20A C21A 122.4(13) . .
N4A C20A C21A 106.4(12) . .
C22A C21A N3A 134.3(13) . .
C22A C21A C20A 121.0(13) . .
N3A C21A C20A 104.7(11) . .
C23A C22A C21A 117.8(13) . .
C23A C22A H22A 121.1 . .
C21A C22A H22A 121.1 . .
C22A C23A C24A 122.9(13) . .
C22A C23A H23A 118.5 . .
C24A C23A H23A 118.5 . .
C23A C24A C25A 120.3(13) . .
C23A C24A H24A 119.9 . .
C25A C24A H24A 119.9 . .
C20A C25A C24A 115.2(12) . .
C20A C25A H25A 122.4 . .
C24A C25A H25A 122.4 . .
N4A C26A H26A 109.5 . .
N4A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
N4A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
N2A C27A C28A 125.7(13) . .
N2A C27A H27A 117.1 . .
C28A C27A H27A 117.1 . .
C29A C28A C33A 119.9(12) . .
C29A C28A C27A 123.1(12) . .
C33A C28A C27A 116.3(12) . .
C28A C29A O2A 121.4(11) . .
C28A C29A C30A 120.1(11) . .
O2A C29A C30A 118.4(10) . .
C31A C30A C29A 117.1(12) . .
C31A C30A C38A 119.1(12) . .
C29A C30A C38A 123.7(11) . .
C30A C31A C32A 124.3(13) . .
C30A C31A H31A 117.8 . .
C32A C31A H31A 117.8 . .
C33A C32A C31A 115.4(12) . .
C33A C32A C34A 122.5(13) . .
C31A C32A C34A 121.6(13) . .
C32A C33A C28A 121.6(13) . .
C32A C33A H33A 119.2 . .
C28A C33A H33A 119.2 . .
C36A C34A C35A 117.3(17) . .
C36A C34A C32A 108.1(16) . .
C35A C34A C32A 113.0(13) . .
C36A C34A C37A 106.6(16) . .
C35A C34A C37A 102.9(16) . .
C32A C34A C37A 108.2(14) . .
C34A C35A H35A 109.5 . .
C34A C35A H35B 109.5 . .
H35A C35A H35B 109.5 . .
C34A C35A H35C 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
C34A C36A H36A 109.5 . .
C34A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C34A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C34A C37A H37A 109.5 . .
C34A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C34A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
N5A C38A C30A 112.4(10) . .
N5A C38A H38A 109.1 . .
C30A C38A H38A 109.1 . .
N5A C38A H38B 109.1 . .
C30A C38A H38B 109.1 . .
H38A C38A H38B 107.9 . .
N5A C39A N6A 107.8(12) . .
N5A C39A Pd1A 122.0(10) . .
N6A C39A Pd1A 129.3(10) . .
C41A C40A C42A 119.4(13) . .
C41A C40A N6A 109.3(12) . .
C42A C40A N6A 131.3(12) . .
C45A C41A C40A 124.3(13) . .
C45A C41A N5A 132.2(11) . .
C40A C41A N5A 103.5(11) . .
C40A C42A C43A 117.6(13) . .
C40A C42A H42A 121.2 . .
C43A C42A H42A 121.2 . .
C44A C43A C42A 120.8(16) . .
C44A C43A H43A 119.6 . .
C42A C43A H43A 119.6 . .
C43A C44A C45A 121.4(14) . .
C43A C44A H44A 119.3 . .
C45A C44A H44A 119.3 . .
C41A C45A C44A 116.5(13) . .
C41A C45A H45A 121.8 . .
C44A C45A H45A 121.8 . .
N6A C46A H46A 109.5 . .
N6A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
N6A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C39B Pd1B C19B 89.6(4) . .
C39B Pd1B O2B 97.3(4) . .
C19B Pd1B O2B 168.4(4) . .
C39B Pd1B O1B 168.9(4) . .
C19B Pd1B O1B 100.0(4) . .
O2B Pd1B O1B 74.1(3) . .
C39B Pd1B Ni1B 132.5(3) . .
C19B Pd1B Ni1B 137.9(3) . .
O2B Pd1B Ni1B 36.8(2) . .
O1B Pd1B Ni1B 37.9(2) . .
N2B Ni1B N1B 86.1(4) . .
N2B Ni1B O2B 95.6(4) . .
N1B Ni1B O2B 166.0(4) . .
N2B Ni1B O1B 169.2(4) . .
N1B Ni1B O1B 95.2(4) . .
O2B Ni1B O1B 85.7(3) . .
N2B Ni1B Pd1B 135.1(3) . .
N1B Ni1B Pd1B 138.6(3) . .
O2B Ni1B Pd1B 42.6(3) . .
O1B Ni1B Pd1B 43.7(2) . .
C9B O1B Ni1B 125.1(7) . .
C9B O1B Pd1B 135.4(7) . .
Ni1B O1B Pd1B 98.4(3) . .
C7B N1B C1B 123.5(10) . .
C7B N1B Ni1B 124.6(9) . .
C1B N1B Ni1B 111.3(8) . .
C6B C1B N1B 104.4(10) . .
C6B C1B C2B 111.3(11) . .
N1B C1B C2B 114.2(11) . .
C6B C1B H1B 108.9 . .
N1B C1B H1B 108.9 . .
C2B C1B H1B 108.9 . .
C29B O2B Ni1B 125.5(7) . .
C29B O2B Pd1B 133.8(7) . .
Ni1B O2B Pd1B 100.6(4) . .
C27B N2B C6B 122.9(11) . .
C27B N2B Ni1B 125.7(9) . .
C6B N2B Ni1B 111.2(8) . .
C1B C2B C3B 108.7(11) . .
C1B C2B H2B1 110.0 . .
C3B C2B H2B1 110.0 . .
C1B C2B H2B2 110.0 . .
C3B C2B H2B2 110.0 . .
H2B1 C2B H2B2 108.3 . .
C19B N3B C20B 111.9(11) . .
C19B N3B C18B 123.9(11) . .
C20B N3B C18B 123.5(10) . .
C4B C3B C2B 111.6(11) . .
C4B C3B H3B1 109.3 . .
C2B C3B H3B1 109.3 . .
C4B C3B H3B2 109.3 . .
C2B C3B H3B2 109.3 . .
H3B1 C3B H3B2 108.0 . .
C19B N4B C21B 107.8(11) . .
C19B N4B C26B 129.6(10) . .
C21B N4B C26B 122.3(10) . .
C3B C4B C5B 112.9(11) . .
C3B C4B H4B1 109.0 . .
C5B C4B H4B1 109.0 . .
C3B C4B H4B2 109.0 . .
C5B C4B H4B2 109.0 . .
H4B1 C4B H4B2 107.8 . .
C39B N5B C41B 109.6(11) . .
C39B N5B C38B 125.7(10) . .
C41B N5B C38B 122.7(11) . .
C6B C5B C4B 109.0(10) . .
C6B C5B H5B1 109.9 . .
C4B C5B H5B1 109.9 . .
C6B C5B H5B2 109.9 . .
C4B C5B H5B2 109.9 . .
H5B1 C5B H5B2 108.3 . .
N2B C6B C1B 104.0(10) . .
N2B C6B C5B 117.1(11) . .
C1B C6B C5B 112.5(10) . .
N2B C6B H6B 107.6 . .
C1B C6B H6B 107.6 . .
C5B C6B H6B 107.6 . .
C39B N6B C40B 107.7(11) . .
C39B N6B C46B 124.9(11) . .
C40B N6B C46B 127.3(12) . .
N1B C7B C8B 126.6(11) . .
N1B C7B H7B 116.7 . .
C8B C7B H7B 116.7 . .
C13B C8B C7B 118.7(11) . .
C13B C8B C9B 119.1(11) . .
C7B C8B C9B 121.9(11) . .
O1B C9B C10B 122.5(11) . .
O1B C9B C8B 119.9(11) . .
C10B C9B C8B 117.5(12) . .
C11B C10B C9B 119.5(12) . .
C11B C10B C18B 121.2(11) . .
C9B C10B C18B 119.0(11) . .
C12B C11B C10B 123.1(12) . .
C12B C11B H11B 118.4 . .
C10B C11B H11B 118.4 . .
C13B C12B C11B 117.8(11) . .
C13B C12B C14B 121.1(11) . .
C11B C12B C14B 121.0(11) . .
C12B C13B C8B 121.9(11) . .
C12B C13B H13B 119.0 . .
C8B C13B H13B 119.0 . .
C16B C14B C17B 114.3(13) . .
C16B C14B C12B 109.4(11) . .
C17B C14B C12B 112.3(11) . .
C16B C14B C15B 104.4(14) . .
C17B C14B C15B 108.2(13) . .
C12B C14B C15B 107.8(11) . .
C14B C15B H15D 109.5 . .
C14B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C14B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
C14B C16B H16D 109.5 . .
C14B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C14B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C14B C17B H17D 109.5 . .
C14B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C14B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C10B C18B N3B 113.1(10) . .
C10B C18B H18C 109.0 . .
N3B C18B H18C 109.0 . .
C10B C18B H18D 109.0 . .
N3B C18B H18D 109.0 . .
H18C C18B H18D 107.8 . .
N3B C19B N4B 109.1(10) . .
N3B C19B Pd1B 120.9(9) . .
N4B C19B Pd1B 128.8(9) . .
C21B C20B C25B 121.5(12) . .
C21B C20B N3B 103.2(11) . .
C25B C20B N3B 135.3(12) . .
C20B C21B N4B 107.8(11) . .
C20B C21B C22B 120.9(13) . .
N4B C21B C22B 131.3(14) . .
C23B C22B C21B 118.1(14) . .
C23B C22B H22B 121.0 . .
C21B C22B H22B 121.0 . .
C22B C23B C24B 122.1(13) . .
C22B C23B H23B 118.9 . .
C24B C23B H23B 118.9 . .
C25B C24B C23B 118.8(14) . .
C25B C24B H24B 120.6 . .
C23B C24B H24B 120.6 . .
C24B C25B C20B 118.7(13) . .
C24B C25B H25B 120.7 . .
C20B C25B H25B 120.7 . .
N4B C26B H26D 109.5 . .
N4B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
N4B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
N2B C27B C28B 126.2(11) . .
N2B C27B H27B 116.9 . .
C28B C27B H27B 116.9 . .
C29B C28B C33B 122.4(11) . .
C29B C28B C27B 121.5(11) . .
C33B C28B C27B 116.1(10) . .
O2B C29B C30B 123.3(10) . .
O2B C29B C28B 122.0(10) . .
C30B C29B C28B 114.7(10) . .
C31B C30B C29B 122.6(11) . .
C31B C30B C38B 118.1(11) . .
C29B C30B C38B 119.3(11) . .
C30B C31B C32B 121.5(11) . .
C30B C31B H31B 119.2 . .
C32B C31B H31B 119.2 . .
C33B C32B C31B 118.0(11) . .
C33B C32B C34B 120.8(11) . .
C31B C32B C34B 121.2(10) . .
C32B C33B C28B 120.4(12) . .
C32B C33B H33B 119.8 . .
C28B C33B H33B 119.8 . .
C35B C34B C32B 111.5(11) . .
C35B C34B C37B 107.4(10) . .
C32B C34B C37B 113.2(10) . .
C35B C34B C36B 108.0(11) . .
C32B C34B C36B 107.6(11) . .
C37B C34B C36B 108.9(13) . .
C34B C35B H35D 109.5 . .
C34B C35B H35E 109.5 . .
H35D C35B H35E 109.5 . .
C34B C35B H35F 109.5 . .
H35D C35B H35F 109.5 . .
H35E C35B H35F 109.5 . .
C34B C36B H36D 109.5 . .
C34B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C34B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C34B C37B H37D 109.5 . .
C34B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C34B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
N5B C38B C30B 109.4(9) . .
N5B C38B H38C 109.8 . .
C30B C38B H38C 109.8 . .
N5B C38B H38D 109.8 . .
C30B C38B H38D 109.8 . .
H38C C38B H38D 108.2 . .
N6B C39B N5B 109.2(11) . .
N6B C39B Pd1B 130.6(9) . .
N5B C39B Pd1B 119.7(9) . .
C45B C40B C41B 122.3(15) . .
C45B C40B N6B 128.7(16) . .
C41B C40B N6B 108.9(12) . .
C40B C41B C42B 122.5(14) . .
C40B C41B N5B 104.6(12) . .
C42B C41B N5B 132.8(15) . .
C43B C42B C41B 117.4(17) . .
C43B C42B H42B 121.3 . .
C41B C42B H42B 121.3 . .
C42B C43B C44B 120.3(18) . .
C42B C43B H43B 119.9 . .
C44B C43B H43B 119.9 . .
C43B C44B C45B 124(2) . .
C43B C44B H44B 117.8 . .
C45B C44B H44B 117.8 . .
C40B C45B C44B 112.9(18) . .
C40B C45B H45B 123.5 . .
C44B C45B H45B 123.5 . .
N6B C46B H46D 109.5 . .
N6B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
N6B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
F4A P1A F6A 89.9(7) . .
F4A P1A F3A 90.1(7) . .
F6A P1A F3A 179.6(7) . .
F4A P1A F5A 179.2(8) . .
F6A P1A F5A 90.0(7) . .
F3A P1A F5A 90.0(7) . .
F4A P1A F1A 90.3(7) . .
F6A P1A F1A 88.9(6) . .
F3A P1A F1A 90.7(6) . .
F5A P1A F1A 88.8(6) . .
F4A P1A F2A 91.6(7) . .
F6A P1A F2A 91.0(6) . .
F3A P1A F2A 89.3(6) . .
F5A P1A F2A 89.2(6) . .
F1A P1A F2A 178.1(7) . .
F3B P1B F2B 90.4(5) . .
F3B P1B F5B 90.8(5) . .
F2B P1B F5B 90.6(5) . .
F3B P1B F6B 91.7(5) . .
F2B P1B F6B 91.7(6) . .
F5B P1B F6B 176.6(6) . .
F3B P1B F4B 179.6(6) . .
F2B P1B F4B 89.3(5) . .
F5B P1B F4B 88.9(5) . .
F6B P1B F4B 88.6(6) . .
F3B P1B F1B 91.1(5) . .
F2B P1B F1B 178.5(6) . .
F5B P1B F1B 89.7(5) . .
F6B P1B F1B 87.9(5) . .
F4B P1B F1B 89.2(5) . .
F3C P1C F4C 90.3(5) . 2_565
F3C P1C F4C 90.3(5) . .
F4C P1C F4C 179.4(11) 2_565 .
F3C P1C F1C 90.9(3) . .
F4C P1C F1C 90.0(5) 2_565 .
F4C P1C F1C 90.0(5) . .
F3C P1C F1C 90.9(3) . 2_565
F4C P1C F1C 90.0(5) 2_565 2_565
F4C P1C F1C 90.0(5) . 2_565
F1C P1C F1C 178.3(7) . 2_565
F3C P1C F2C 180.000(2) . .
F4C P1C F2C 89.7(5) 2_565 .
F4C P1C F2C 89.7(5) . .
F1C P1C F2C 89.1(3) . .
F1C P1C F2C 89.1(3) 2_565 .
F6D P1D F4D 92.2(9) . .
F6D P1D F3D 88.1(10) . .
F4D P1D F3D 178.5(7) . .
F6D P1D F2D 93.3(7) . .
F4D P1D F2D 91.3(6) . .
F3D P1D F2D 90.1(6) . .
F6D P1D F5D 177.9(8) . .
F4D P1D F5D 88.0(7) . .
F3D P1D F5D 91.6(9) . .
F2D P1D F5D 88.7(6) . .
F6D P1D F1D 88.3(7) . .
F4D P1D F1D 89.3(6) . .
F3D P1D F1D 89.3(6) . .
F2D P1D F1D 178.3(7) . .
F5D P1D F1D 89.6(6) . .
Cl2S C1S Cl1S 114.4(16) . .
Cl2S C1S H1S1 108.7 . .
Cl1S C1S H1S1 108.7 . .
Cl2S C1S H1S2 108.7 . .
Cl1S C1S H1S2 108.7 . .
H1S1 C1S H1S2 107.6 . .
Cl4S C2S Cl3S 114.8(12) . .
Cl4S C2S C2S 57.4(6) . 2_565
Cl3S C2S C2S 57.4(6) . 2_565
Cl4S C2S H2S1 108.0 . .
Cl3S C2S H2S1 109.1 . .
C2S C2S H2S1 126.2 2_565 .
Cl4S C2S H2S2 108.9 . .
Cl3S C2S H2S2 110.1 . .
C2S C2S H2S2 128.3 2_565 .
H2S1 C2S H2S2 105.5 . .
C2S Cl3S C2S 65.1(12) 2_565 .
C2S Cl4S C2S 65.3(13) 2_565 .
Cl6S C3S Cl5S 113.7(17) . .
Cl6S C3S H3S1 108.8 . .
Cl5S C3S H3S1 108.8 . .
Cl6S C3S H3S2 108.8 . .
Cl5S C3S H3S2 108.8 . .
H3S1 C3S H3S2 107.7 . .
F1E P1E F3E 92.7(12) . .
F1E P1E F6E 170(2) . .
F3E P1E F6E 96(2) . .
F1E P1E F4E 80.6(16) . .
F3E P1E F4E 90.4(15) . .
F6E P1E F4E 94(2) . .
F1E P1E F2E 87.7(12) . .
F3E P1E F2E 177.0(14) . .
F6E P1E F2E 84(2) . .
F4E P1E F2E 92.7(14) . .
F1E P1E F5E 96.7(18) . .
F3E P1E F5E 94.2(17) . .
F6E P1E F5E 88(2) . .
F4E P1E F5E 175(2) . .
F2E P1E F5E 82.8(16) . .
F6E F6E P1E 151(8) 2_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1A C39A 1.957(14) .
Pd1A C19A 1.975(15) .
Pd1A O1A 2.093(9) .
Pd1A O2A 2.130(8) .
Pd1A Ni1A 3.057(2) .
Ni1A N2A 1.850(11) .
Ni1A N1A 1.867(12) .
Ni1A O1A 1.873(9) .
Ni1A O2A 1.891(10) .
O1A C9A 1.323(15) .
N1A C7A 1.248(17) .
N1A C1A 1.50(2) .
C1A C2A 1.50(2) .
C1A C6A 1.52(2) .
C1A H1A 1.0000 .
O2A C29A 1.369(15) .
N2A C27A 1.256(17) .
N2A C6A 1.508(17) .
C2A C3A 1.51(3) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
N3A C19A 1.309(17) .
N3A C21A 1.387(18) .
N3A C18A 1.488(17) .
C3A C4A 1.53(3) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A C5A 1.55(3) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
N4A C19A 1.316(17) .
N4A C20A 1.387(17) .
N4A C26A 1.460(17) .
N5A C39A 1.332(17) .
N5A C41A 1.428(16) .
N5A C38A 1.457(16) .
C5A C6A 1.51(2) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
N6A C39A 1.336(17) .
N6A C40A 1.406(17) .
N6A C46A 1.473(18) .
C6A H6A 1.0000 .
C7A C8A 1.424(18) .
C7A H7A 0.9500 .
C8A C13A 1.395(17) .
C8A C9A 1.426(19) .
C9A C10A 1.37(2) .
C10A C11A 1.38(2) .
C10A C18A 1.53(2) .
C11A C12A 1.42(2) .
C11A H11A 0.9500 .
C12A C13A 1.33(2) .
C12A C14A 1.56(2) .
C13A H13A 0.9500 .
C14A C15A 1.46(3) .
C14A C17A 1.47(3) .
C14A C16A 1.51(3) .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C20A C25A 1.384(19) .
C20A C21A 1.404(19) .
C21A C22A 1.37(2) .
C22A C23A 1.36(2) .
C22A H22A 0.9500 .
C23A C24A 1.38(2) .
C23A H23A 0.9500 .
C24A C25A 1.45(2) .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C27A C28A 1.474(18) .
C27A H27A 0.9500 .
C28A C29A 1.339(17) .
C28A C33A 1.396(19) .
C29A C30A 1.405(18) .
C30A C31A 1.350(18) .
C30A C38A 1.513(17) .
C31A C32A 1.390(19) .
C31A H31A 0.9500 .
C32A C33A 1.361(19) .
C32A C34A 1.55(2) .
C33A H33A 0.9500 .
C34A C36A 1.44(3) .
C34A C35A 1.51(2) .
C34A C37A 1.59(3) .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C40A C41A 1.357(17) .
C40A C42A 1.39(2) .
C41A C45A 1.352(17) .
C42A C43A 1.39(2) .
C42A H42A 0.9500 .
C43A C44A 1.37(2) .
C43A H43A 0.9500 .
C44A C45A 1.373(19) .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
Pd1B C39B 1.947(12) .
Pd1B C19B 1.998(10) .
Pd1B O2B 2.111(8) .
Pd1B O1B 2.138(7) .
Pd1B Ni1B 3.064(2) .
Ni1B N2B 1.846(11) .
Ni1B N1B 1.848(10) .
Ni1B O2B 1.865(8) .
Ni1B O1B 1.902(7) .
O1B C9B 1.331(16) .
N1B C7B 1.293(15) .
N1B C1B 1.498(15) .
C1B C6B 1.486(18) .
C1B C2B 1.528(18) .
C1B H1B 1.0000 .
O2B C29B 1.349(14) .
N2B C27B 1.275(16) .
N2B C6B 1.476(15) .
C2B C3B 1.530(17) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
N3B C19B 1.287(15) .
N3B C20B 1.391(16) .
N3B C18B 1.496(15) .
C3B C4B 1.51(2) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
N4B C19B 1.328(14) .
N4B C21B 1.388(17) .
N4B C26B 1.443(16) .
C4B C5B 1.538(16) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
N5B C39B 1.352(16) .
N5B C41B 1.412(16) .
N5B C38B 1.463(15) .
C5B C6B 1.525(17) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B H6B 1.0000 .
N6B C39B 1.335(16) .
N6B C40B 1.406(18) .
N6B C46B 1.453(19) .
C7B C8B 1.424(16) .
C7B H7B 0.9500 .
C8B C13B 1.409(17) .
C8B C9B 1.432(17) .
C9B C10B 1.396(17) .
C10B C11B 1.390(17) .
C10B C18B 1.492(17) .
C11B C12B 1.374(18) .
C11B H11B 0.9500 .
C12B C13B 1.359(17) .
C12B C14B 1.563(16) .
C13B H13B 0.9500 .
C14B C16B 1.48(2) .
C14B C17B 1.483(19) .
C14B C15B 1.63(2) .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
C20B C21B 1.39(2) .
C20B C25B 1.387(19) .
C21B C22B 1.396(19) .
C22B C23B 1.36(2) .
C22B H22B 0.9500 .
C23B C24B 1.44(2) .
C23B H23B 0.9500 .
C24B C25B 1.387(19) .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27B C28B 1.453(17) .
C27B H27B 0.9500 .
C28B C29B 1.411(16) .
C28B C33B 1.415(18) .
C29B C30B 1.400(17) .
C30B C31B 1.380(18) .
C30B C38B 1.555(15) .
C31B C32B 1.396(18) .
C31B H31B 0.9500 .
C32B C33B 1.368(17) .
C32B C34B 1.530(17) .
C33B H33B 0.9500 .
C34B C35B 1.529(18) .
C34B C37B 1.550(17) .
C34B C36B 1.57(2) .
C35B H35D 0.9800 .
C35B H35E 0.9800 .
C35B H35F 0.9800 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C40B C45B 1.37(2) .
C40B C41B 1.38(2) .
C41B C42B 1.38(2) .
C42B C43B 1.35(2) .
C42B H42B 0.9500 .
C43B C44B 1.37(3) .
C43B H43B 0.9500 .
C44B C45B 1.43(3) .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
P1A F4A 1.563(12) .
P1A F6A 1.578(10) .
P1A F3A 1.598(12) .
P1A F5A 1.604(12) .
P1A F1A 1.604(11) .
P1A F2A 1.618(10) .
P1B F3B 1.570(8) .
P1B F2B 1.577(9) .
P1B F5B 1.585(9) .
P1B F6B 1.593(9) .
P1B F4B 1.602(9) .
P1B F1B 1.625(9) .
P1C F3C 1.538(14) .
P1C F4C 1.581(11) 2_565
P1C F4C 1.581(11) .
P1C F1C 1.591(7) .
P1C F1C 1.591(7) 2_565
P1C F2C 1.610(13) .
P1D F6D 1.523(14) .
P1D F4D 1.555(11) .
P1D F3D 1.561(14) .
P1D F2D 1.583(10) .
P1D F5D 1.585(13) .
P1D F1D 1.591(10) .
C1S Cl2S 1.69(2) .
C1S Cl1S 1.76(2) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S Cl4S 1.698(11) .
C2S Cl3S 1.703(11) .
C2S C2S 1.83(4) 2_565
C2S H2S1 1.0136 .
C2S H2S2 0.9954 .
Cl3S C2S 1.703(11) 2_565
Cl4S C2S 1.698(11) 2_565
C3S Cl6S 1.66(3) .
C3S Cl5S 1.73(3) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
P1E F1E 1.46(2) .
P1E F3E 1.47(2) .
P1E F6E 1.50(5) .
P1E F4E 1.50(3) .
P1E F2E 1.51(2) .
P1E F5E 1.57(4) .
F6E F6E 1.26(10) 2_575
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_4
C39A Pd1A Ni1A N2A 7.3(8) .
C19A Pd1A Ni1A N2A -175.2(7) .
O1A Pd1A Ni1A N2A -159.3(7) .
O2A Pd1A Ni1A N2A 11.1(7) .
C39A Pd1A Ni1A N1A -169.3(7) .
C19A Pd1A Ni1A N1A 8.2(7) .
O1A Pd1A Ni1A N1A 24.1(6) .
O2A Pd1A Ni1A N1A -165.6(6) .
C39A Pd1A Ni1A O1A 166.6(7) .
C19A Pd1A Ni1A O1A -15.9(7) .
O2A Pd1A Ni1A O1A 170.3(6) .
C39A Pd1A Ni1A O2A -3.7(7) .
C19A Pd1A Ni1A O2A 173.8(7) .
O1A Pd1A Ni1A O2A -170.3(6) .
N2A Ni1A O1A C9A -72(2) .
N1A Ni1A O1A C9A 22.8(10) .
O2A Ni1A O1A C9A -167.7(10) .
Pd1A Ni1A O1A C9A -174.4(12) .
N2A Ni1A O1A Pd1A 102.1(18) .
N1A Ni1A O1A Pd1A -162.8(4) .
O2A Ni1A O1A Pd1A 6.7(4) .
C39A Pd1A O1A C9A 113(3) .
C19A Pd1A O1A C9A -18.1(11) .
O2A Pd1A O1A C9A 167.5(11) .
Ni1A Pd1A O1A C9A 173.6(13) .
C39A Pd1A O1A Ni1A -61(3) .
C19A Pd1A O1A Ni1A 168.3(5) .
O2A Pd1A O1A Ni1A -6.1(4) .
N2A Ni1A N1A C7A 164.2(12) .
O1A Ni1A N1A C7A -2.0(12) .
O2A Ni1A N1A C7A -89(3) .
Pd1A Ni1A N1A C7A -18.0(14) .
N2A Ni1A N1A C1A -18.2(10) .
O1A Ni1A N1A C1A 175.5(9) .
O2A Ni1A N1A C1A 89(3) .
Pd1A Ni1A N1A C1A 159.6(8) .
C7A N1A C1A C2A -17(2) .
Ni1A N1A C1A C2A 165.5(12) .
C7A N1A C1A C6A -137.8(13) .
Ni1A N1A C1A C6A 44.6(13) .
N2A Ni1A O2A C29A 16.4(10) .
N1A Ni1A O2A C29A -90(3) .
O1A Ni1A O2A C29A -177.4(9) .
Pd1A Ni1A O2A C29A -170.9(11) .
N2A Ni1A O2A Pd1A -172.7(4) .
N1A Ni1A O2A Pd1A 81(3) .
O1A Ni1A O2A Pd1A -6.5(4) .
C39A Pd1A O2A C29A -13.8(12) .
C19A Pd1A O2A C29A 143(2) .
O1A Pd1A O2A C29A 174.8(12) .
Ni1A Pd1A O2A C29A 168.8(14) .
C39A Pd1A O2A Ni1A 177.4(5) .
C19A Pd1A O2A Ni1A -26(3) .
O1A Pd1A O2A Ni1A 6.0(4) .
N1A Ni1A N2A C27A 174.5(12) .
O1A Ni1A N2A C27A -90(2) .
O2A Ni1A N2A C27A 4.5(13) .
Pd1A Ni1A N2A C27A -3.1(15) .
N1A Ni1A N2A C6A -13.8(9) .
O1A Ni1A N2A C6A 82(2) .
O2A Ni1A N2A C6A 176.3(9) .
Pd1A Ni1A N2A C6A 168.6(7) .
N1A C1A C2A C3A -170.8(15) .
C6A C1A C2A C3A -54(2) .
C1A C2A C3A C4A 62(2) .
C2A C3A C4A C5A -67(2) .
C3A C4A C5A C6A 65(2) .
C4A C5A C6A N2A 179.7(15) .
C4A C5A C6A C1A -62(2) .
C27A N2A C6A C5A -24(2) .
Ni1A N2A C6A C5A 163.9(14) .
C27A N2A C6A C1A -147.0(14) .
Ni1A N2A C6A C1A 41.2(13) .
N1A C1A C6A C5A -178.6(14) .
C2A C1A C6A C5A 56.9(18) .
N1A C1A C6A N2A -53.3(14) .
C2A C1A C6A N2A -177.8(12) .
C1A N1A C7A C8A 170.7(13) .
Ni1A N1A C7A C8A -12(2) .
N1A C7A C8A C13A -163.5(13) .
N1A C7A C8A C9A 9(2) .
Ni1A O1A C9A C10A 148.8(11) .
Pd1A O1A C9A C10A -23.4(18) .
Ni1A O1A C9A C8A -30.0(16) .
Pd1A O1A C9A C8A 157.8(9) .
C13A C8A C9A O1A -174.6(11) .
C7A C8A C9A O1A 12.9(18) .
C13A C8A C9A C10A 6.4(17) .
C7A C8A C9A C10A -166.0(12) .
O1A C9A C10A C11A 175.1(12) .
C8A C9A C10A C11A -6.0(19) .
O1A C9A C10A C18A -1.4(19) .
C8A C9A C10A C18A 177.5(11) .
C9A C10A C11A C12A 2(2) .
C18A C10A C11A C12A 178.5(13) .
C10A C11A C12A C13A 2(2) .
C10A C11A C12A C14A 178.4(15) .
C11A C12A C13A C8A -2(2) .
C14A C12A C13A C8A -177.8(15) .
C7A C8A C13A C12A 170.0(14) .
C9A C8A C13A C12A -3(2) .
C13A C12A C14A C15A -13(3) .
C11A C12A C14A C15A 170.6(17) .
C13A C12A C14A C17A 109(2) .
C11A C12A C14A C17A -67(2) .
C13A C12A C14A C16A -128.8(18) .
C11A C12A C14A C16A 55(2) .
C19A N3A C18A C10A -80.0(17) .
C21A N3A C18A C10A 84.3(17) .
C9A C10A C18A N3A 76.1(15) .
C11A C10A C18A N3A -100.6(13) .
C21A N3A C19A N4A 4.3(19) .
C18A N3A C19A N4A 170.6(13) .
C21A N3A C19A Pd1A -171.4(11) .
C18A N3A C19A Pd1A -5(2) .
C20A N4A C19A N3A -3.0(18) .
C26A N4A C19A N3A -174.0(14) .
C20A N4A C19A Pd1A 172.2(11) .
C26A N4A C19A Pd1A 1(2) .
C39A Pd1A C19A N3A -122.8(13) .
O1A Pd1A C19A N3A 49.3(13) .
O2A Pd1A C19A N3A 80(3) .
Ni1A Pd1A C19A N3A 58.9(14) .
C39A Pd1A C19A N4A 62.4(15) .
O1A Pd1A C19A N4A -125.4(14) .
O2A Pd1A C19A N4A -94(3) .
Ni1A Pd1A C19A N4A -115.9(13) .
C19A N4A C20A C25A 179.6(18) .
C26A N4A C20A C25A -9(3) .
C19A N4A C20A C21A 0.6(18) .
C26A N4A C20A C21A 171.8(15) .
C19A N3A C21A C22A 179(2) .
C18A N3A C21A C22A 12(3) .
C19A N3A C21A C20A -3.8(18) .
C18A N3A C21A C20A -169.9(13) .
C25A C20A C21A C22A 1(3) .
N4A C20A C21A C22A 179.9(16) .
C25A C20A C21A N3A -177.2(16) .
N4A C20A C21A N3A 1.9(17) .
N3A C21A C22A C23A 173.4(18) .
C20A C21A C22A C23A -4(3) .
C21A C22A C23A C24A 8(3) .
C22A C23A C24A C25A -8(3) .
N4A C20A C25A C24A -179.8(16) .
C21A C20A C25A C24A -1(3) .
C23A C24A C25A C20A 4(3) .
C6A N2A C27A C28A 174.8(13) .
Ni1A N2A C27A C28A -15(2) .
N2A C27A C28A C29A 4(2) .
N2A C27A C28A C33A -166.4(14) .
C33A C28A C29A O2A -170.7(12) .
C27A C28A C29A O2A 19(2) .
C33A C28A C29A C30A 10.8(19) .
C27A C28A C29A C30A -159.3(12) .
Ni1A O2A C29A C28A -29.1(16) .
Pd1A O2A C29A C28A 164.2(10) .
Ni1A O2A C29A C30A 149.5(9) .
Pd1A O2A C29A C30A -17.2(17) .
C28A C29A C30A C31A -7.3(18) .
O2A C29A C30A C31A 174.1(11) .
C28A C29A C30A C38A 167.3(12) .
O2A C29A C30A C38A -11.3(18) .
C29A C30A C31A C32A -5(2) .
C38A C30A C31A C32A -179.5(12) .
C30A C31A C32A C33A 12(2) .
C30A C31A C32A C34A -175.6(14) .
C31A C32A C33A C28A -9(2) .
C34A C32A C33A C28A 179.4(14) .
C29A C28A C33A C32A -3(2) .
C27A C28A C33A C32A 168.2(13) .
C33A C32A C34A C36A -131.7(17) .
C31A C32A C34A C36A 57(2) .
C33A C32A C34A C35A 0(2) .
C31A C32A C34A C35A -171.7(15) .
C33A C32A C34A C37A 113.1(17) .
C31A C32A C34A C37A -58.4(19) .
C39A N5A C38A C30A -86.2(14) .
C41A N5A C38A C30A 87.8(14) .
C31A C30A C38A N5A -102.8(13) .
C29A C30A C38A N5A 82.7(15) .
C41A N5A C39A N6A 1.6(13) .
C38A N5A C39A N6A 176.3(10) .
C41A N5A C39A Pd1A -168.2(8) .
C38A N5A C39A Pd1A 6.6(16) .
C40A N6A C39A N5A -1.6(14) .
C46A N6A C39A N5A -176.6(12) .
C40A N6A C39A Pd1A 167.1(9) .
C46A N6A C39A Pd1A -8(2) .
C19A Pd1A C39A N5A -138.5(10) .
O1A Pd1A C39A N5A 90(3) .
O2A Pd1A C39A N5A 37.4(10) .
Ni1A Pd1A C39A N5A 39.7(13) .
C19A Pd1A C39A N6A 54.2(12) .
O1A Pd1A C39A N6A -77(3) .
O2A Pd1A C39A N6A -129.9(11) .
Ni1A Pd1A C39A N6A -127.6(10) .
C39A N6A C40A C41A 1.1(14) .
C46A N6A C40A C41A 176.6(12) .
C39A N6A C40A C42A -177.5(14) .
C46A N6A C40A C42A -2(2) .
C42A C40A C41A C45A 1(2) .
N6A C40A C41A C45A -177.7(12) .
C42A C40A C41A N5A 178.7(12) .
N6A C40A C41A N5A -0.2(13) .
C39A N5A C41A C45A 176.4(13) .
C38A N5A C41A C45A 2(2) .
C39A N5A C41A C40A -0.8(13) .
C38A N5A C41A C40A -175.5(11) .
C41A C40A C42A C43A 1(2) .
N6A C40A C42A C43A 180.0(14) .
C40A C42A C43A C44A -3(2) .
C42A C43A C44A C45A 3(2) .
C40A C41A C45A C44A -2(2) .
N5A C41A C45A C44A -178.6(13) .
C43A C44A C45A C41A 0(2) .
C39B Pd1B Ni1B N2B 7.1(7) .
C19B Pd1B Ni1B N2B -168.5(7) .
O2B Pd1B Ni1B N2B 27.7(6) .
O1B Pd1B Ni1B N2B -164.6(6) .
C39B Pd1B Ni1B N1B -179.6(7) .
C19B Pd1B Ni1B N1B 4.7(7) .
O2B Pd1B Ni1B N1B -159.1(6) .
O1B Pd1B Ni1B N1B 8.6(6) .
C39B Pd1B Ni1B O2B -20.5(6) .
C19B Pd1B Ni1B O2B 163.8(6) .
O1B Pd1B Ni1B O2B 167.7(5) .
C39B Pd1B Ni1B O1B 171.7(6) .
C19B Pd1B Ni1B O1B -3.9(6) .
O2B Pd1B Ni1B O1B -167.7(5) .
N2B Ni1B O1B C9B -80(2) .
N1B Ni1B O1B C9B 16.2(10) .
O2B Ni1B O1B C9B -177.8(9) .
Pd1B Ni1B O1B C9B -169.5(11) .
N2B Ni1B O1B Pd1B 89(2) .
N1B Ni1B O1B Pd1B -174.3(4) .
O2B Ni1B O1B Pd1B -8.3(4) .
C39B Pd1B O1B C9B 134(2) .
C19B Pd1B O1B C9B -14.9(11) .
O2B Pd1B O1B C9B 175.4(11) .
Ni1B Pd1B O1B C9B 167.8(12) .
C39B Pd1B O1B Ni1B -33(2) .
C19B Pd1B O1B Ni1B 177.4(4) .
O2B Pd1B O1B Ni1B 7.6(3) .
N2B Ni1B N1B C7B 176.4(11) .
O2B Ni1B N1B C7B -85.8(19) .
O1B Ni1B N1B C7B 7.1(11) .
Pd1B Ni1B N1B C7B 1.2(14) .
N2B Ni1B N1B C1B -11.7(8) .
O2B Ni1B N1B C1B 86.1(19) .
O1B Ni1B N1B C1B 179.0(8) .
Pd1B Ni1B N1B C1B 173.1(6) .
C7B N1B C1B C6B -150.3(12) .
Ni1B N1B C1B C6B 37.7(12) .
C7B N1B C1B C2B -28.5(17) .
Ni1B N1B C1B C2B 159.5(9) .
N2B Ni1B O2B C29B 16.2(9) .
N1B Ni1B O2B C29B -80.4(19) .
O1B Ni1B O2B C29B -174.6(9) .
Pd1B Ni1B O2B C29B 177.0(11) .
N2B Ni1B O2B Pd1B -160.8(4) .
N1B Ni1B O2B Pd1B 102.6(17) .
O1B Ni1B O2B Pd1B 8.5(4) .
C39B Pd1B O2B C29B -11.7(10) .
C19B Pd1B O2B C29B 115(2) .
O1B Pd1B O2B C29B 175.6(10) .
Ni1B Pd1B O2B C29B -176.6(12) .
C39B Pd1B O2B Ni1B 164.9(4) .
C19B Pd1B O2B Ni1B -69(2) .
O1B Pd1B O2B Ni1B -7.8(3) .
N1B Ni1B N2B C27B 166.2(11) .
O2B Ni1B N2B C27B 0.1(11) .
O1B Ni1B N2B C27B -96(2) .
Pd1B Ni1B N2B C27B -18.3(13) .
N1B Ni1B N2B C6B -18.0(9) .
O2B Ni1B N2B C6B 175.9(8) .
O1B Ni1B N2B C6B 79(2) .
Pd1B Ni1B N2B C6B 157.5(7) .
C6B C1B C2B C3B -58.1(15) .
N1B C1B C2B C3B -175.9(11) .
C1B C2B C3B C4B 56.0(16) .
C2B C3B C4B C5B -55.3(16) .
C3B C4B C5B C6B 52.8(15) .
C27B N2B C6B C1B -141.3(12) .
Ni1B N2B C6B C1B 42.8(12) .
C27B N2B C6B C5B -16.4(18) .
Ni1B N2B C6B C5B 167.6(9) .
N1B C1B C6B N2B -49.5(13) .
C2B C1B C6B N2B -173.1(10) .
N1B C1B C6B C5B -177.2(10) .
C2B C1B C6B C5B 59.2(15) .
C4B C5B C6B N2B -175.2(11) .
C4B C5B C6B C1B -54.8(14) .
C1B N1B C7B C8B 172.2(12) .
Ni1B N1B C7B C8B -16.9(19) .
N1B C7B C8B C13B -170.0(13) .
N1B C7B C8B C9B 4(2) .
Ni1B O1B C9B C10B 153.1(9) .
Pd1B O1B C9B C10B -12.0(18) .
Ni1B O1B C9B C8B -30.5(15) .
Pd1B O1B C9B C8B 164.3(8) .
C13B C8B C9B O1B -165.1(11) .
C7B C8B C9B O1B 21.1(19) .
C13B C8B C9B C10B 11.5(18) .
C7B C8B C9B C10B -162.3(12) .
O1B C9B C10B C11B 169.0(11) .
C8B C9B C10B C11B -7.5(17) .
O1B C9B C10B C18B -17.8(18) .
C8B C9B C10B C18B 165.7(11) .
C9B C10B C11B C12B -2.0(18) .
C18B C10B C11B C12B -175.1(11) .
C10B C11B C12B C13B 7.5(18) .
C10B C11B C12B C14B -176.0(11) .
C11B C12B C13B C8B -3.2(19) .
C14B C12B C13B C8B -179.6(11) .
C7B C8B C13B C12B 167.7(12) .
C9B C8B C13B C12B -6.3(19) .
C13B C12B C14B C16B 128.9(15) .
C11B C12B C14B C16B -47.4(18) .
C13B C12B C14B C17B 0.9(18) .
C11B C12B C14B C17B -175.4(13) .
C13B C12B C14B C15B -118.1(14) .
C11B C12B C14B C15B 65.5(16) .
C11B C10B C18B N3B -98.8(13) .
C9B C10B C18B N3B 88.1(14) .
C19B N3B C18B C10B -86.8(15) .
C20B N3B C18B C10B 83.0(15) .
C20B N3B C19B N4B 2.2(15) .
C18B N3B C19B N4B 173.1(11) .
C20B N3B C19B Pd1B -166.4(9) .
C18B N3B C19B Pd1B 4.4(16) .
C21B N4B C19B N3B -0.9(15) .
C26B N4B C19B N3B -174.5(12) .
C21B N4B C19B Pd1B 166.6(9) .
C26B N4B C19B Pd1B -7(2) .
C39B Pd1B C19B N3B -137.4(10) .
O2B Pd1B C19B N3B 96(2) .
O1B Pd1B C19B N3B 36.9(10) .
Ni1B Pd1B C19B N3B 39.3(13) .
C39B Pd1B C19B N4B 56.4(11) .
O2B Pd1B C19B N4B -70(2) .
O1B Pd1B C19B N4B -129.2(11) .
Ni1B Pd1B C19B N4B -126.8(9) .
C19B N3B C20B C21B -2.6(15) .
C18B N3B C20B C21B -173.5(11) .
C19B N3B C20B C25B 178.3(16) .
C18B N3B C20B C25B 7(2) .
C25B C20B C21B N4B -178.8(13) .
N3B C20B C21B N4B 2.0(14) .
C25B C20B C21B C22B 0(2) .
N3B C20B C21B C22B -179.7(13) .
C19B N4B C21B C20B -0.8(15) .
C26B N4B C21B C20B 173.4(12) .
C19B N4B C21B C22B -179(100) .
C26B N4B C21B C22B -5(2) .
C20B C21B C22B C23B 0(2) .
N4B C21B C22B C23B 177.4(15) .
C21B C22B C23B C24B 0(3) .
C22B C23B C24B C25B 2(3) .
C23B C24B C25B C20B -2(2) .
C21B C20B C25B C24B 2(2) .
N3B C20B C25B C24B -179(100) .
C6B N2B C27B C28B 173.7(12) .
Ni1B N2B C27B C28B -11.0(18) .
N2B C27B C28B C29B 7.7(19) .
N2B C27B C28B C33B -169.4(12) .
Ni1B O2B C29B C30B 157.4(9) .
Pd1B O2B C29B C30B -26.7(17) .
Ni1B O2B C29B C28B -22.3(15) .
Pd1B O2B C29B C28B 153.5(9) .
C33B C28B C29B O2B -173.3(11) .
C27B C28B C29B O2B 9.9(18) .
C33B C28B C29B C30B 7.0(17) .
C27B C28B C29B C30B -169.9(11) .
O2B C29B C30B C31B 175.0(12) .
C28B C29B C30B C31B -5.2(18) .
O2B C29B C30B C38B -6.6(17) .
C28B C29B C30B C38B 173.1(10) .
C29B C30B C31B C32B 1(2) .
C38B C30B C31B C32B -177.8(11) .
C30B C31B C32B C33B 2.6(19) .
C30B C31B C32B C34B -176.7(12) .
C31B C32B C33B C28B -0.9(19) .
C34B C32B C33B C28B 178.4(11) .
C29B C28B C33B C32B -4.1(19) .
C27B C28B C33B C32B 172.9(11) .
C33B C32B C34B C35B -55.2(15) .
C31B C32B C34B C35B 124.1(13) .
C33B C32B C34B C37B -176.5(12) .
C31B C32B C34B C37B 2.8(18) .
C33B C32B C34B C36B 63.1(16) .
C31B C32B C34B C36B -117.6(14) .
C39B N5B C38B C30B -79.1(13) .
C41B N5B C38B C30B 83.0(13) .
C31B C30B C38B N5B -100.1(13) .
C29B C30B C38B N5B 81.4(13) .
C40B N6B C39B N5B -0.9(15) .
C46B N6B C39B N5B -178.3(12) .
C40B N6B C39B Pd1B 170.6(11) .
C46B N6B C39B Pd1B -7(2) .
C41B N5B C39B N6B 1.0(14) .
C38B N5B C39B N6B 165.0(10) .
C41B N5B C39B Pd1B -171.6(8) .
C38B N5B C39B Pd1B -7.5(15) .
C19B Pd1B C39B N6B 67.2(12) .
O2B Pd1B C39B N6B -122.1(11) .
O1B Pd1B C39B N6B -83(2) .
Ni1B Pd1B C39B N6B -109.9(11) .
C19B Pd1B C39B N5B -122.1(9) .
O2B Pd1B C39B N5B 48.6(9) .
O1B Pd1B C39B N5B 88(2) .
Ni1B Pd1B C39B N5B 60.9(11) .
C39B N6B C40B C45B -176.4(19) .
C46B N6B C40B C45B 1(3) .
C39B N6B C40B C41B 0.5(17) .
C46B N6B C40B C41B 177.7(14) .
C45B C40B C41B C42B -2(3) .
N6B C40B C41B C42B -178.6(14) .
C45B C40B C41B N5B 177.2(17) .
N6B C40B C41B N5B 0.1(17) .
C39B N5B C41B C40B -0.7(15) .
C38B N5B C41B C40B -165.3(12) .
C39B N5B C41B C42B 177.9(15) .
C38B N5B C41B C42B 13(2) .
C40B C41B C42B C43B -1(2) .
N5B C41B C42B C43B -179.3(14) .
C41B C42B C43B C44B 2(3) .
C42B C43B C44B C45B 0(3) .
C41B C40B C45B C44B 3(3) .
N6B C40B C45B C44B 179.4(18) .
C43B C44B C45B C40B -2(3) .
Cl4S C2S Cl3S C2S -0.004(18) 2_565
Cl3S C2S Cl4S C2S 0.004(17) 2_565
F1E P1E F6E F6E 128(13) 2_575
F3E P1E F6E F6E -19(5) 2_575
F4E P1E F6E F6E 72(5) 2_575
F2E P1E F6E F6E 164(5) 2_575
F5E P1E F6E F6E -113(5) 2_575
