#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/98/2229887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229887
loop_
_publ_author_name
'Rizzoli, Corrado'
'Karami, Kazem'
'Borzooie, Farzaneh'
_publ_section_title
;
 [1,2-Bis(diphenylphosphanyl)ethane-κ²P,P']{2-[(4-nitrobenzoylmethyl)diphenylphosphanyl]phenyl-κ²C,C'}palladium(II)
 trifluoromethanesulfonate--dichloromethane--n-hexane (1/1/0.5)
;
_journal_coeditor_code           ZJ2004
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m416
_journal_page_last               m417
_journal_paper_doi               10.1107/S1600536811008075
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Pd (C26 H19 N O3 P) (C26 H24 P2)] C F3 O3 S, C H2 Cl2, 0.5C6 H14'
_chemical_formula_moiety
'C52 H43 N O3 P3 Pd +, C F3 O3 S -, C H2 Cl2, 0.5(C6 H14)'
_chemical_formula_sum            'C57 H52 Cl2 F3 N O6 P3 Pd S'
_chemical_formula_weight         1206.27
_chemical_name_systematic
;
[1,2-Bis(diphenylphosphanyl)ethane-κ²P,P']{2-[(4-
nitrobenzoylmethyl)diphenylphosphanyl]phenyl-
κ²C,C'}palladium(II)
trifluoromethanesulfonate--dichloromethane--n-hexane (1/1/0.5)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6675(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4063(7)
_cell_length_b                   14.2445(8)
_cell_length_c                   31.3633(17)
_cell_measurement_reflns_used    1226
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      6.25
_cell_volume                     5540.2(5)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
SCHAKAL97 (Keller, 1997)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PARST95 (Nardelli,
1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            62924
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10529
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0291
_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)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                8106
_reflns_number_total             10529
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zj2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229887
_cod_database_fobs_code          2229887
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.756229(11) 0.147230(10) 0.131977(5) 0.03814(6) Uani d . 1 . .
S S1 0.90642(7) 0.50943(6) 0.15555(3) 0.0883(2) Uani d . 1 . .
P P1 0.81951(4) 0.14269(4) 0.039724(17) 0.04289(13) Uani d . 1 . .
P P3 0.57524(4) 0.14972(4) 0.152637(18) 0.04526(13) Uani d . 1 . .
P P2 0.78566(4) 0.07474(4) 0.196011(17) 0.04514(14) Uani d . 1 . .
O O1 0.57447(13) 0.19304(12) 0.03587(6) 0.0709(5) Uani d . 1 . .
O O2 0.5578(3) 0.68752(18) 0.07768(10) 0.1340(10) Uani d . 1 . .
O O3 0.4015(3) 0.6445(2) 0.06026(13) 0.1685(14) Uani d . 1 . .
O O4 0.8765(2) 0.57210(17) 0.12237(9) 0.1226(8) Uani d . 1 . .
O O5 0.82523(18) 0.44856(18) 0.17003(8) 0.1183(8) Uani d . 1 . .
O O6 0.9700(3) 0.5548(2) 0.18984(9) 0.1499(11) Uani d . 1 . .
F F1 0.9555(2) 0.3873(2) 0.09940(9) 0.1675(11) Uani d . 1 . .
F F2 1.0418(2) 0.37281(17) 0.16085(10) 0.1651(11) Uani d . 1 . .
F F3 1.08767(16) 0.47955(15) 0.11854(7) 0.1293(7) Uani d . 1 . .
N N1 0.4919(3) 0.6307(2) 0.06826(9) 0.0947(9) Uani d . 1 . .
C C1 0.74213(16) 0.21915(14) 0.07104(6) 0.0428(5) Uani d . 1 . .
H H1 0.7844 0.2770 0.0742 0.051 Uiso calc R 1 . .
C C2 0.63523(17) 0.24779(16) 0.05422(7) 0.0487(5) Uani d . 1 . .
C C3 0.60121(18) 0.34836(15) 0.05941(7) 0.0524(5) Uani d . 1 . .
C C4 0.6672(2) 0.41801(17) 0.07639(9) 0.0697(7) Uani d . 1 . .
H H4 0.7363 0.4030 0.0865 0.084 Uiso calc R 1 . .
C C5 0.6311(3) 0.51037(18) 0.07854(10) 0.0794(8) Uani d . 1 . .
H H5 0.6762 0.5574 0.0893 0.095 Uiso calc R 1 . .
C C6 0.5308(3) 0.53044(19) 0.06495(9) 0.0731(7) Uani d . 1 . .
C C7 0.4620(2) 0.4644(2) 0.04858(9) 0.0828(9) Uani d . 1 . .
H H7 0.3923 0.4807 0.0397 0.099 Uiso calc R 1 . .
C C8 0.4971(2) 0.37316(19) 0.04537(8) 0.0694(7) Uani d . 1 . .
H H8 0.4513 0.3276 0.0338 0.083 Uiso calc R 1 . .
C C9 0.91717(15) 0.13543(13) 0.11614(6) 0.0398(5) Uani d . 1 . .
C C10 1.00786(17) 0.12915(15) 0.14348(7) 0.0502(5) Uani d . 1 . .
H H10 0.9988 0.1295 0.1728 0.060 Uiso calc R 1 . .
C C11 1.11043(17) 0.12245(18) 0.12802(8) 0.0608(6) Uani d . 1 . .
H H11 1.1689 0.1186 0.1472 0.073 Uiso calc R 1 . .
C C12 1.12825(18) 0.12141(18) 0.08535(8) 0.0641(7) Uani d . 1 . .
H H12 1.1981 0.1167 0.0755 0.077 Uiso calc R 1 . .
C C13 1.04155(18) 0.12737(16) 0.05688(7) 0.0545(6) Uani d . 1 . .
H H13 1.0521 0.1268 0.0276 0.065 Uiso calc R 1 . .
C C14 0.93907(16) 0.13423(14) 0.07244(6) 0.0424(5) Uani d . 1 . .
C C15 0.76628(17) 0.02642(16) 0.03113(6) 0.0490(5) Uani d . 1 . .
C C16 0.8100(2) -0.04862(17) 0.05335(8) 0.0621(6) Uani d . 1 . .
H H16 0.8659 -0.0395 0.0733 0.074 Uiso calc R 1 . .
C C17 0.7694(3) -0.13839(18) 0.04549(10) 0.0845(9) Uani d . 1 . .
H H17 0.7980 -0.1894 0.0604 0.101 Uiso calc R 1 . .
C C18 0.6875(3) -0.1518(2) 0.01586(11) 0.0873(10) Uani d . 1 . .
H H18 0.6610 -0.2120 0.0108 0.105 Uiso calc R 1 . .
C C19 0.6445(2) -0.0779(2) -0.00625(9) 0.0789(8) Uani d . 1 . .
H H19 0.5893 -0.0877 -0.0264 0.095 Uiso calc R 1 . .
C C20 0.68299(19) 0.01173(19) 0.00130(7) 0.0618(6) Uani d . 1 . .
H H20 0.6531 0.0623 -0.0136 0.074 Uiso calc R 1 . .
C C21 0.84920(18) 0.18697(18) -0.01227(7) 0.0545(6) Uani d . 1 . .
C C22 0.8883(2) 0.1285(2) -0.04356(8) 0.0712(7) Uani d . 1 . .
H H22 0.8942 0.0643 -0.0384 0.085 Uiso calc R 1 . .
C C23 0.9187(2) 0.1647(3) -0.08236(9) 0.0815(9) Uani d . 1 . .
H H23 0.9486 0.1252 -0.1025 0.098 Uiso calc R 1 . .
C C24 0.9057(3) 0.2541(3) -0.09099(11) 0.1113(12) Uani d . 1 . .
H H24 0.9286 0.2781 -0.1168 0.134 Uiso calc R 1 . .
C C25 0.8589(3) 0.3115(3) -0.06240(12) 0.1215(13) Uani d . 1 . .
H H25 0.8428 0.3732 -0.0699 0.146 Uiso calc R 1 . .
C C26 0.8347(3) 0.2789(2) -0.02164(10) 0.1082(12) Uani d . 1 . .
H H26 0.8090 0.3199 -0.0013 0.130 Uiso calc R 1 . .
C C27 0.85865(19) -0.03586(15) 0.19613(7) 0.0533(6) Uani d . 1 . .
C C28 0.8165(2) -0.10762(19) 0.17098(9) 0.0715(7) Uani d . 1 . .
H H28 0.7543 -0.0974 0.1544 0.086 Uiso calc R 1 . .
C C29 0.8663(3) -0.1941(2) 0.17036(11) 0.0857(9) Uani d . 1 . .
H H29 0.8370 -0.2422 0.1537 0.103 Uiso calc R 1 . .
C C30 0.9574(3) -0.2089(2) 0.19399(11) 0.0962(11) Uani d . 1 . .
H H30 0.9903 -0.2675 0.1937 0.115 Uiso calc R 1 . .
C C31 1.0012(3) -0.1393(3) 0.21797(11) 0.1123(13) Uani d . 1 . .
H H31 1.0649 -0.1501 0.2336 0.135 Uiso calc R 1 . .
C C32 0.9523(2) -0.0517(2) 0.21953(9) 0.0830(8) Uani d . 1 . .
H H32 0.9827 -0.0042 0.2363 0.100 Uiso calc R 1 . .
C C33 0.84562(17) 0.15069(15) 0.23661(7) 0.0498(5) Uani d . 1 . .
C C34 0.8534(2) 0.1220(2) 0.27935(8) 0.0698(7) Uani d . 1 . .
H H34 0.8303 0.0625 0.2871 0.084 Uiso calc R 1 . .
C C35 0.8953(2) 0.1821(3) 0.30950(9) 0.0839(9) Uani d . 1 . .
H H35 0.8999 0.1634 0.3379 0.101 Uiso calc R 1 . .
C C36 0.9302(2) 0.2687(3) 0.29844(10) 0.0884(9) Uani d . 1 . .
H H36 0.9601 0.3082 0.3192 0.106 Uiso calc R 1 . .
C C37 0.9221(2) 0.2985(2) 0.25752(10) 0.0777(8) Uani d . 1 . .
H H37 0.9457 0.3583 0.2504 0.093 Uiso calc R 1 . .
C C38 0.87898(18) 0.24007(17) 0.22645(8) 0.0581(6) Uani d . 1 . .
H H38 0.8723 0.2611 0.1984 0.070 Uiso calc R 1 . .
C C39 0.65511(18) 0.04531(17) 0.21851(7) 0.0572(6) Uani d . 1 . .
H H39A 0.6257 -0.0108 0.2050 0.069 Uiso calc R 1 . .
H H39B 0.6635 0.0338 0.2489 0.069 Uiso calc R 1 . .
C C40 0.58024(18) 0.12801(17) 0.21030(7) 0.0556(6) Uani d . 1 . .
H H40A 0.6071 0.1831 0.2254 0.067 Uiso calc R 1 . .
H H40B 0.5087 0.1138 0.2202 0.067 Uiso calc R 1 . .
C C41 0.48826(17) 0.25194(16) 0.14711(7) 0.0513(5) Uani d . 1 . .
C C42 0.5253(2) 0.33604(18) 0.16386(9) 0.0713(7) Uani d . 1 . .
H H42 0.5942 0.3398 0.1762 0.086 Uiso calc R 1 . .
C C43 0.4591(3) 0.4154(2) 0.16227(9) 0.0848(9) Uani d . 1 . .
H H43 0.4840 0.4720 0.1736 0.102 Uiso calc R 1 . .
C C44 0.3585(3) 0.4099(2) 0.14422(11) 0.0940(10) Uani d . 1 . .
H H44 0.3141 0.4625 0.1439 0.113 Uiso calc R 1 . .
C C45 0.3215(2) 0.3273(2) 0.12634(12) 0.0943(10) Uani d . 1 . .
H H45 0.2533 0.3243 0.1133 0.113 Uiso calc R 1 . .
C C46 0.38683(19) 0.24915(19) 0.12800(9) 0.0733(7) Uani d . 1 . .
H H46 0.3620 0.1932 0.1160 0.088 Uiso calc R 1 . .
C C47 0.49623(16) 0.04970(15) 0.13374(7) 0.0484(5) Uani d . 1 . .
C C48 0.40033(18) 0.02404(18) 0.15241(9) 0.0669(7) Uani d . 1 . .
H H48 0.3732 0.0610 0.1741 0.080 Uiso calc R 1 . .
C C49 0.3453(2) -0.05461(19) 0.13946(9) 0.0732(7) Uani d . 1 . .
H H49 0.2799 -0.0693 0.1516 0.088 Uiso calc R 1 . .
C C50 0.3860(2) -0.11248(18) 0.10840(9) 0.0661(7) Uani d . 1 . .
H H50 0.3497 -0.1669 0.1001 0.079 Uiso calc R 1 . .
C C51 0.4797(2) -0.08836(18) 0.09037(8) 0.0662(7) Uani d . 1 . .
H H51 0.5077 -0.1269 0.0694 0.079 Uiso calc R 1 . .
C C52 0.53468(18) -0.00806(16) 0.10225(7) 0.0554(6) Uani d . 1 . .
H H52 0.5983 0.0074 0.0889 0.067 Uiso calc R 1 . .
C C53 1.0025(3) 0.4339(3) 0.13228(13) 0.1008(10) Uani d . 1 . .
C C54A 0.3163(9) 0.6781(8) 0.2291(3) 0.194(5) Uani d PD 0.50 A 1
H H54A 0.2741 0.7264 0.2427 0.232 Uiso calc PR 0.50 A 1
H H54B 0.3922 0.6927 0.2334 0.232 Uiso calc PR 0.50 A 1
Cl Cl1A 0.2831(3) 0.6713(2) 0.17539(14) 0.1998(15) Uani d PD 0.50 A 1
Cl Cl2A 0.2875(4) 0.5690(5) 0.25025(15) 0.288(3) Uani d PD 0.50 A 1
C C54B 0.2090(16) 0.6089(8) 0.2196(4) 0.141(6) Uiso d PD 0.30 B 2
H H54C 0.2623 0.6138 0.1977 0.170 Uiso calc PR 0.30 B 2
H H54D 0.1382 0.6202 0.2067 0.170 Uiso calc PR 0.30 B 2
Cl Cl1B 0.2144(9) 0.4956(6) 0.2440(3) 0.295(5) Uiso d PD 0.30 B 2
Cl Cl2B 0.2361(6) 0.6898(5) 0.2604(2) 0.198(2) Uiso d PD 0.30 B 2
C C54C 0.2675(17) 0.7357(9) 0.2117(4) 0.107(6) Uiso d PD 0.20 C 3
H H54E 0.3340 0.7619 0.2013 0.129 Uiso calc PR 0.20 C 3
H H54F 0.2060 0.7657 0.1976 0.129 Uiso calc PR 0.20 C 3
Cl Cl1C 0.2632(13) 0.6113(9) 0.2074(5) 0.245(6) Uiso d PD 0.20 C 3
Cl Cl2C 0.2614(9) 0.7397(8) 0.2671(3) 0.207(4) Uiso d PD 0.20 C 3
C C55 0.1874(6) 0.3580(5) 0.0169(3) 0.281(5) Uani d D 1 . .
H H55A 0.2628 0.3594 0.0248 0.421 Uiso calc R 1 . .
H H55B 0.1753 0.3134 -0.0057 0.421 Uiso calc R 1 . .
H H55C 0.1467 0.3400 0.0412 0.421 Uiso calc R 1 . .
C C56 0.1529(5) 0.4517(5) 0.0023(2) 0.220(3) Uani d D 1 . .
H H56A 0.1877 0.4664 -0.0241 0.265 Uiso calc R 1 . .
H H56B 0.1758 0.4980 0.0234 0.265 Uiso calc R 1 . .
C C57 0.0311(5) 0.4582(4) -0.0047(3) 0.221(4) Uani d D 1 . .
H H57A 0.0165 0.4437 -0.0345 0.265 Uiso calc R 1 . .
H H57B 0.0003 0.4074 0.0116 0.265 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 Pd1 C1 . . 83.17(8) ?
C9 Pd1 P2 . . 92.50(6) ?
C1 Pd1 P2 . . 175.31(5) ?
C9 Pd1 P3 . . 175.68(5) ?
C1 Pd1 P3 . . 100.49(5) ?
P2 Pd1 P3 . . 83.91(2) ?
O4 S1 O5 . . 116.71(16) ?
O4 S1 O6 . . 112.71(18) ?
O5 S1 O6 . . 114.10(17) ?
O4 S1 C53 . . 104.18(18) ?
O5 S1 C53 . . 104.67(17) ?
O6 S1 C53 . . 102.43(19) ?
C1 P1 C14 . . 100.26(9) ?
C1 P1 C21 . . 114.63(11) ?
C14 P1 C21 . . 110.91(10) ?
C1 P1 C15 . . 116.56(10) ?
C14 P1 C15 . . 108.63(10) ?
C21 P1 C15 . . 105.72(10) ?
C41 P3 C47 . . 106.47(10) ?
C41 P3 C40 . . 103.43(10) ?
C47 P3 C40 . . 101.05(10) ?
C41 P3 Pd1 . . 123.64(7) ?
C47 P3 Pd1 . . 114.05(7) ?
C40 P3 Pd1 . . 105.28(7) ?
C33 P2 C27 . . 108.75(10) ?
C33 P2 C39 . . 102.42(11) ?
C27 P2 C39 . . 104.28(11) ?
C33 P2 Pd1 . . 113.60(7) ?
C27 P2 Pd1 . . 117.51(7) ?
C39 P2 Pd1 . . 108.79(8) ?
O3 N1 O2 . . 126.6(4) ?
O3 N1 C6 . . 117.0(4) ?
O2 N1 C6 . . 116.4(3) ?
C2 C1 P1 . . 118.04(15) ?
C2 C1 Pd1 . . 119.69(14) ?
P1 C1 Pd1 . . 99.62(9) ?
C2 C1 H1 . . 106.1 ?
P1 C1 H1 . . 106.1 ?
Pd1 C1 H1 . . 106.1 ?
O1 C2 C1 . . 122.1(2) ?
O1 C2 C3 . . 119.31(19) ?
C1 C2 C3 . . 118.59(19) ?
C4 C3 C8 . . 118.1(2) ?
C4 C3 C2 . . 124.1(2) ?
C8 C3 C2 . . 117.8(2) ?
C3 C4 C5 . . 120.6(2) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C6 C5 C4 . . 119.0(3) ?
C6 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C5 C6 C7 . . 122.8(3) ?
C5 C6 N1 . . 118.5(3) ?
C7 C6 N1 . . 118.7(3) ?
C6 C7 C8 . . 119.0(3) ?
C6 C7 H7 . . 120.5 ?
C8 C7 H7 . . 120.5 ?
C7 C8 C3 . . 120.5(3) ?
C7 C8 H8 . . 119.7 ?
C3 C8 H8 . . 119.7 ?
C10 C9 C14 . . 115.00(18) ?
C10 C9 Pd1 . . 128.35(16) ?
C14 C9 Pd1 . . 116.65(14) ?
C11 C10 C9 . . 121.6(2) ?
C11 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
C12 C11 C10 . . 121.6(2) ?
C12 C11 H11 . . 119.2 ?
C10 C11 H11 . . 119.2 ?
C11 C12 C13 . . 119.3(2) ?
C11 C12 H12 . . 120.4 ?
C13 C12 H12 . . 120.4 ?
C14 C13 C12 . . 119.0(2) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C13 C14 C9 . . 123.56(19) ?
C13 C14 P1 . . 124.16(16) ?
C9 C14 P1 . . 112.28(14) ?
C16 C15 C20 . . 119.9(2) ?
C16 C15 P1 . . 120.01(17) ?
C20 C15 P1 . . 120.12(19) ?
C15 C16 C17 . . 119.1(2) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C18 C17 C16 . . 120.3(3) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C19 C18 C17 . . 120.6(3) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C18 C19 C20 . . 120.0(3) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C19 C20 C15 . . 120.1(3) ?
C19 C20 H20 . . 120.0 ?
C15 C20 H20 . . 120.0 ?
C26 C21 C22 . . 118.4(2) ?
C26 C21 P1 . . 120.5(2) ?
C22 C21 P1 . . 121.1(2) ?
C23 C22 C21 . . 120.6(3) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C24 C23 C22 . . 120.6(3) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C23 C24 C25 . . 120.1(3) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.6(3) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C21 C26 C25 . . 119.3(3) ?
C21 C26 H26 . . 120.3 ?
C25 C26 H26 . . 120.3 ?
C32 C27 C28 . . 118.8(2) ?
C32 C27 P2 . . 123.8(2) ?
C28 C27 P2 . . 117.34(19) ?
C29 C28 C27 . . 120.4(3) ?
C29 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C30 C29 C28 . . 120.0(3) ?
C30 C29 H29 . . 120.0 ?
C28 C29 H29 . . 120.0 ?
C31 C30 C29 . . 120.6(3) ?
C31 C30 H30 . . 119.7 ?
C29 C30 H30 . . 119.7 ?
C30 C31 C32 . . 120.7(3) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C27 C32 C31 . . 119.5(3) ?
C27 C32 H32 . . 120.3 ?
C31 C32 H32 . . 120.3 ?
C38 C33 C34 . . 118.5(2) ?
C38 C33 P2 . . 120.54(17) ?
C34 C33 P2 . . 120.85(19) ?
C35 C34 C33 . . 119.5(3) ?
C35 C34 H34 . . 120.2 ?
C33 C34 H34 . . 120.2 ?
C36 C35 C34 . . 120.7(3) ?
C36 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
C37 C36 C35 . . 120.8(3) ?
C37 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C36 C37 C38 . . 119.9(3) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
C37 C38 C33 . . 120.5(2) ?
C37 C38 H38 . . 119.8 ?
C33 C38 H38 . . 119.8 ?
C40 C39 P2 . . 107.48(15) ?
C40 C39 H39A . . 110.2 ?
P2 C39 H39A . . 110.2 ?
C40 C39 H39B . . 110.2 ?
P2 C39 H39B . . 110.2 ?
H39A C39 H39B . . 108.5 ?
C39 C40 P3 . . 107.53(15) ?
C39 C40 H40A . . 110.2 ?
P3 C40 H40A . . 110.2 ?
C39 C40 H40B . . 110.2 ?
P3 C40 H40B . . 110.2 ?
H40A C40 H40B . . 108.5 ?
C46 C41 C42 . . 118.7(2) ?
C46 C41 P3 . . 123.39(19) ?
C42 C41 P3 . . 117.94(18) ?
C41 C42 C43 . . 120.0(3) ?
C41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C44 C43 C42 . . 120.0(3) ?
C44 C43 H43 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C43 C44 C45 . . 120.7(3) ?
C43 C44 H44 . . 119.6 ?
C45 C44 H44 . . 119.6 ?
C44 C45 C46 . . 119.1(3) ?
C44 C45 H45 . . 120.4 ?
C46 C45 H45 . . 120.4 ?
C45 C46 C41 . . 121.5(3) ?
C45 C46 H46 . . 119.3 ?
C41 C46 H46 . . 119.3 ?
C52 C47 C48 . . 117.5(2) ?
C52 C47 P3 . . 120.37(16) ?
C48 C47 P3 . . 121.90(17) ?
C49 C48 C47 . . 121.1(2) ?
C49 C48 H48 . . 119.4 ?
C47 C48 H48 . . 119.4 ?
C48 C49 C50 . . 120.5(2) ?
C48 C49 H49 . . 119.8 ?
C50 C49 H49 . . 119.8 ?
C51 C50 C49 . . 118.7(2) ?
C51 C50 H50 . . 120.7 ?
C49 C50 H50 . . 120.7 ?
C50 C51 C52 . . 121.5(2) ?
C50 C51 H51 . . 119.2 ?
C52 C51 H51 . . 119.2 ?
C51 C52 C47 . . 120.6(2) ?
C51 C52 H52 . . 119.7 ?
C47 C52 H52 . . 119.7 ?
F3 C53 F2 . . 105.1(3) ?
F3 C53 F1 . . 109.0(3) ?
F2 C53 F1 . . 109.5(3) ?
F3 C53 S1 . . 112.8(3) ?
F2 C53 S1 . . 110.9(3) ?
F1 C53 S1 . . 109.4(3) ?
Cl1A C54A Cl2A . . 106.1(6) ?
Cl1A C54A H54A . . 110.5 ?
Cl2A C54A H54A . . 110.5 ?
Cl1A C54A H54B . . 110.5 ?
Cl2A C54A H54B . . 110.5 ?
H54A C54A H54B . . 108.7 ?
Cl2B C54B Cl1B . . 106.2(8) ?
Cl2B C54B H54C . . 110.5 ?
Cl1B C54B H54C . . 110.5 ?
Cl2B C54B H54D . . 110.5 ?
Cl1B C54B H54D . . 110.5 ?
H54C C54B H54D . . 108.7 ?
Cl2C C54C Cl1C . . 96.1(7) ?
Cl2C C54C H54E . . 112.5 ?
Cl1C C54C H54E . . 112.5 ?
Cl2C C54C H54F . . 112.5 ?
Cl1C C54C H54F . . 112.5 ?
H54E C54C H54F . . 110.1 ?
C56 C55 H55A . . 109.5 ?
C56 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C56 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C55 C56 C57 . . 112.2(6) ?
C55 C56 H56A . . 109.2 ?
C57 C56 H56A . . 109.2 ?
C55 C56 H56B . . 109.2 ?
C57 C56 H56B . . 109.2 ?
H56A C56 H56B . . 107.9 ?
C57 C57 C56 3_565 . 123.4(9) ?
C57 C57 H57A 3_565 . 106.5 ?
C56 C57 H57A . . 106.5 ?
C57 C57 H57B 3_565 . 106.5 ?
C56 C57 H57B . . 106.5 ?
H57A C57 H57B . . 106.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C9 . 2.0783(19) ?
Pd1 C1 . 2.1711(19) ?
Pd1 P2 . 2.2783(6) ?
Pd1 P3 . 2.3554(6) ?
S1 O4 . 1.413(2) ?
S1 O5 . 1.414(2) ?
S1 O6 . 1.466(3) ?
S1 C53 . 1.777(4) ?
P1 C1 . 1.768(2) ?
P1 C14 . 1.783(2) ?
P1 C21 . 1.797(2) ?
P1 C15 . 1.800(2) ?
P3 C41 . 1.818(2) ?
P3 C47 . 1.819(2) ?
P3 C40 . 1.834(2) ?
P2 C33 . 1.814(2) ?
P2 C27 . 1.817(2) ?
P2 C39 . 1.834(2) ?
O1 C2 . 1.218(2) ?
O2 N1 . 1.182(4) ?
O3 N1 . 1.159(4) ?
F1 C53 . 1.346(4) ?
F2 C53 . 1.332(4) ?
F3 C53 . 1.324(4) ?
N1 C6 . 1.512(4) ?
C1 C2 . 1.471(3) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.504(3) ?
C3 C4 . 1.383(3) ?
C3 C8 . 1.397(3) ?
C4 C5 . 1.392(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.334(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.361(4) ?
C7 C8 . 1.375(4) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.397(3) ?
C9 C14 . 1.405(3) ?
C10 C11 . 1.378(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.363(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.380(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.378(3) ?
C13 H13 . 0.9300 ?
C15 C16 . 1.379(3) ?
C15 C20 . 1.389(3) ?
C16 C17 . 1.394(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.370(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.361(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.381(3) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C26 . 1.352(4) ?
C21 C22 . 1.386(3) ?
C22 C23 . 1.384(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.310(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.357(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.401(4) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C32 . 1.375(3) ?
C27 C28 . 1.384(3) ?
C28 C29 . 1.378(4) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.351(4) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.348(5) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.389(4) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 C38 . 1.379(3) ?
C33 C34 . 1.402(3) ?
C34 C35 . 1.367(4) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.356(4) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.352(4) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.378(3) ?
C37 H37 . 0.9300 ?
C38 H38 . 0.9300 ?
C39 C40 . 1.517(3) ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C40 H40A . 0.9700 ?
C40 H40B . 0.9700 ?
C41 C46 . 1.378(3) ?
C41 C42 . 1.381(3) ?
C42 C43 . 1.397(4) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.358(4) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.376(4) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.377(4) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C47 C52 . 1.381(3) ?
C47 C48 . 1.390(3) ?
C48 C49 . 1.368(3) ?
C48 H48 . 0.9300 ?
C49 C50 . 1.383(4) ?
C49 H49 . 0.9300 ?
C50 C51 . 1.352(3) ?
C50 H50 . 0.9300 ?
C51 C52 . 1.378(3) ?
C51 H51 . 0.9300 ?
C52 H52 . 0.9300 ?
C54A Cl1A . 1.726(8) ?
C54A Cl2A . 1.730(8) ?
C54A H54A . 0.9700 ?
C54A H54B . 0.9700 ?
C54B Cl2B . 1.746(9) ?
C54B Cl1B . 1.787(9) ?
C54B H54C . 0.9700 ?
C54B H54D . 0.9700 ?
C54C Cl2C . 1.744(10) ?
C54C Cl1C . 1.778(10) ?
C54C H54E . 0.9700 ?
C54C H54F . 0.9700 ?
C55 C56 . 1.472(6) ?
C55 H55A . 0.9600 ?
C55 H55B . 0.9600 ?
C55 H55C . 0.9600 ?
C56 C57 . 1.523(7) ?
C56 H56A . 0.9700 ?
C56 H56B . 0.9700 ?
C57 C57 3_565 1.455(8) ?
C57 H57A . 0.9700 ?
C57 H57B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C19 H19 O1 3_655 0.93 2.54 3.284(3) 138
C30 H30 O6 1_545 0.93 2.55 3.372(4) 148
C39 H39B O6 2_645 0.97 2.59 3.309(4) 131
