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#$Date: 2022-04-03 22:18:03 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519376.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_4519376
loop_
_publ_author_name
'Alberoni, Chiara'
'D’Alterio, Massimo C.'
'Balducci, Gabriele'
'Immirzi, Barbara'
'Polentarutti, Maurizio'
'Pellecchia, Claudio'
'Milani, Barbara'
_publ_section_title
;
 Tunable “In-Chain” and “At the End of the
 Branches” Methyl Acrylate Incorporation in the Polyolefin Skeleton
 through Pd(II) Catalysis
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              3430
_journal_page_last               3443
_journal_paper_doi               10.1021/acscatal.1c05326
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C32 H36 N3 Pd S, F6 P'
_chemical_formula_sum            'C32 H36 F6 N3 P Pd S'
_chemical_formula_weight         746.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 109.5400(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3000(19)
_cell_length_b                   10.543(3)
_cell_length_c                   15.816(2)
_cell_measurement_reflns_used    23027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      2.097
_cell_volume                     3190.0(10)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics
;
ShelXle (Hubschle et al. 2011)
Coot (Emsley et al., 2010) 
Ortep3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'private software, PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT (Sheldrick, 2015), Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75730
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         2.097
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.138
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       thin_plate
_exptl_crystal_F_000             1520
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CD2Cl2/hexane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Flack x determined using 4072 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.057(2)
_refine_ls_extinction_coef       0.0091(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²+1.6952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8217
_reflns_number_total             8238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05326_si_003.cif
_cod_data_source_block           dmr5-05
_cod_original_cell_volume        3190.0(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4519376
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.869
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.54426(2) 0.30713(2) 0.61048(2) 0.01488(7) Uani 1 1 d . . . . .
C1 C 0.57717(17) 0.1348(3) 0.6666(2) 0.0254(6) Uani 1 1 d . . . . .
H1A H 0.537253 0.087387 0.672063 0.038 Uiso 1 1 calc R U . . .
H1B H 0.597975 0.087398 0.628535 0.038 Uiso 1 1 calc R U . . .
H1C H 0.612117 0.146512 0.726218 0.038 Uiso 1 1 calc R U . . .
N21 N 0.44098(13) 0.2762(3) 0.59149(16) 0.0158(4) Uani 1 1 d . . . . .
N22 N 0.49800(13) 0.4875(2) 0.56164(15) 0.0163(4) Uani 1 1 d . . . . .
C21 C 0.41465(14) 0.1532(3) 0.60424(18) 0.0169(5) Uani 1 1 d . . . . .
C22 C 0.39011(15) 0.0715(3) 0.53045(19) 0.0207(5) Uani 1 1 d . . . . .
C23 C 0.37177(16) -0.0514(3) 0.5462(2) 0.0237(5) Uani 1 1 d . . . . .
H23 H 0.355731 -0.109219 0.497562 0.028 Uiso 1 1 calc R U . . .
C24 C 0.37653(17) -0.0905(3) 0.6316(2) 0.0263(6) Uani 1 1 d . . . . .
H24 H 0.364280 -0.174884 0.641398 0.032 Uiso 1 1 calc R U . . .
C25 C 0.39921(16) -0.0064(3) 0.7028(2) 0.0229(5) Uani 1 1 d . . . . .
H25 H 0.401389 -0.033546 0.760957 0.028 Uiso 1 1 calc R U . . .
C26 C 0.41897(14) 0.1176(3) 0.69101(18) 0.0194(5) Uani 1 1 d . . . . .
C27 C 0.4426(2) 0.2100(3) 0.7680(2) 0.0255(6) Uani 1 1 d . . . . .
H27A H 0.442266 0.168215 0.823165 0.038 Uiso 1 1 calc R U . . .
H27B H 0.490061 0.239092 0.775391 0.038 Uiso 1 1 calc R U . . .
H27C H 0.410822 0.282943 0.755419 0.038 Uiso 1 1 calc R U . . .
C28 C 0.38327(19) 0.1131(3) 0.43657(19) 0.0285(6) Uani 1 1 d . . . . .
H28A H 0.398323 0.201605 0.437697 0.043 Uiso 1 1 calc R U . . .
H28B H 0.412666 0.059247 0.413324 0.043 Uiso 1 1 calc R U . . .
H28C H 0.334399 0.105515 0.397737 0.043 Uiso 1 1 calc R U . . .
C29 C 0.32095(15) 0.3619(3) 0.53497(19) 0.0203(5) Uani 1 1 d . . . . .
H29A H 0.305382 0.425933 0.569082 0.030 Uiso 1 1 calc R U . . .
H29B H 0.307735 0.277381 0.549497 0.030 Uiso 1 1 calc R U . . .
H29C H 0.298819 0.377884 0.470612 0.030 Uiso 1 1 calc R U . . .
C210 C 0.39876(14) 0.3689(3) 0.55901(16) 0.0163(5) Uani 1 1 d . . . . .
C211 C 0.43168(15) 0.4916(3) 0.54570(17) 0.0171(5) Uani 1 1 d . . . . .
C212 C 0.38708(16) 0.6064(3) 0.5167(2) 0.0219(5) Uani 1 1 d . . . . .
H21A H 0.364285 0.625819 0.560854 0.033 Uiso 1 1 calc R U . . .
H21B H 0.351425 0.590569 0.458152 0.033 Uiso 1 1 calc R U . . .
H21C H 0.416177 0.678412 0.511930 0.033 Uiso 1 1 calc R U . . .
C213 C 0.53629(14) 0.6009(2) 0.55739(18) 0.0175(5) Uani 1 1 d . . . . .
C214 C 0.55791(15) 0.6194(3) 0.48327(18) 0.0201(5) Uani 1 1 d . . . . .
C215 C 0.59747(17) 0.7276(3) 0.4822(2) 0.0261(6) Uani 1 1 d . . . . .
H215 H 0.612810 0.742334 0.432511 0.031 Uiso 1 1 calc R U . . .
C216 C 0.6147(2) 0.8138(3) 0.5525(3) 0.0287(7) Uani 1 1 d . . . . .
H216 H 0.641155 0.887272 0.550413 0.034 Uiso 1 1 calc R U . . .
C217 C 0.5933(2) 0.7925(3) 0.6256(2) 0.0270(6) Uani 1 1 d . . . . .
H217 H 0.605655 0.851566 0.673805 0.032 Uiso 1 1 calc R U . . .
C218 C 0.55376(17) 0.6859(2) 0.62989(19) 0.0205(6) Uani 1 1 d . . . . .
C219 C 0.53902(17) 0.5255(3) 0.40715(19) 0.0243(6) Uani 1 1 d . . . . .
H21D H 0.558492 0.553764 0.361373 0.037 Uiso 1 1 calc R U . . .
H21E H 0.558237 0.442126 0.429820 0.037 Uiso 1 1 calc R U . . .
H21F H 0.488037 0.519606 0.380696 0.037 Uiso 1 1 calc R U . . .
C220 C 0.53060(19) 0.6633(3) 0.7102(2) 0.0266(6) Uani 1 1 d . . . . .
H22A H 0.503575 0.584490 0.701524 0.040 Uiso 1 1 calc R U . . .
H22B H 0.571761 0.656507 0.764428 0.040 Uiso 1 1 calc R U . . .
H22C H 0.501458 0.734346 0.716514 0.040 Uiso 1 1 calc R U . . .
N31 N 0.64451(12) 0.3441(3) 0.62028(17) 0.0192(4) Uani 1 1 d . . . . .
S31 S 0.56510(4) 0.15883(9) 0.45200(6) 0.02851(16) Uani 1 1 d . . . . .
C31 C 0.58324(18) 0.0658(3) 0.3745(2) 0.0252(6) Uani 1 1 d . . . . .
H31 H 0.549428 0.016003 0.331102 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6526(2) 0.0714(4) 0.3822(2) 0.0334(7) Uani 1 1 d . . . . .
H32 H 0.671470 0.026820 0.343344 0.040 Uiso 1 1 calc R U . . .
C33 C 0.69386(17) 0.1502(3) 0.4536(2) 0.0271(6) Uani 1 1 d . . . . .
H33 H 0.742882 0.162312 0.469545 0.033 Uiso 1 1 calc R U . . .
C34 C 0.65061(16) 0.2079(3) 0.4976(2) 0.0213(5) Uani 1 1 d . . . . .
C35 C 0.67755(16) 0.2954(3) 0.5711(2) 0.0213(5) Uani 1 1 d . . . . .
H35 H 0.725015 0.320011 0.585017 0.026 Uiso 1 1 calc R U . . .
C36 C 0.67994(13) 0.4392(3) 0.68455(19) 0.0212(6) Uani 1 1 d . . . . .
C37 C 0.71526(16) 0.5381(3) 0.6595(2) 0.0266(6) Uani 1 1 d . . . . .
H37 H 0.717896 0.540833 0.600641 0.032 Uiso 1 1 calc R U . . .
C38 C 0.74654(17) 0.6325(3) 0.7212(3) 0.0322(7) Uani 1 1 d . . . . .
H38 H 0.770122 0.700405 0.703990 0.039 Uiso 1 1 calc R U . . .
C39 C 0.74371(19) 0.6286(4) 0.8068(3) 0.0364(8) Uani 1 1 d . . . . .
H39 H 0.765827 0.692817 0.848898 0.044 Uiso 1 1 calc R U . . .
C310 C 0.7080(2) 0.5293(4) 0.8318(2) 0.0381(8) Uani 1 1 d . . . . .
H310 H 0.705384 0.526932 0.890613 0.046 Uiso 1 1 calc R U . . .
C311 C 0.67634(18) 0.4345(4) 0.7707(2) 0.0304(6) Uani 1 1 d . . . . .
H311 H 0.652443 0.366868 0.787675 0.037 Uiso 1 1 calc R U . . .
P1 P 0.31334(4) 0.43166(7) 0.26237(4) 0.01915(14) Uani 1 1 d . . . . .
F1 F 0.25522(12) 0.3948(3) 0.30523(15) 0.0417(6) Uani 1 1 d . . . . .
F2 F 0.3176(2) 0.2865(3) 0.2373(2) 0.0549(8) Uani 1 1 d . . . . .
F3 F 0.37173(13) 0.4682(4) 0.21987(16) 0.0533(8) Uani 1 1 d . . . . .
F4 F 0.30869(18) 0.5767(2) 0.28858(18) 0.0517(7) Uani 1 1 d . . . . .
F5 F 0.37290(10) 0.4076(2) 0.35754(12) 0.0270(4) Uani 1 1 d . . . . .
F6 F 0.25372(12) 0.4556(3) 0.16731(14) 0.0395(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -1.0218 0.9968 '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'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1015 0.0932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0174 0.0103 '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
N31 Pd1 C1 87.91(12) . . ?
N31 Pd1 N21 175.76(11) . . ?
C1 Pd1 N21 95.31(12) . . ?
N31 Pd1 N22 99.47(10) . . ?
C1 Pd1 N22 171.23(11) . . ?
N21 Pd1 N22 77.57(10) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C210 N21 C21 120.7(2) . . ?
C210 N21 Pd1 116.8(2) . . ?
C21 N21 Pd1 122.23(19) . . ?
C211 N22 C213 120.7(2) . . ?
C211 N22 Pd1 113.80(18) . . ?
C213 N22 Pd1 125.04(18) . . ?
C26 C21 C22 122.8(3) . . ?
C26 C21 N21 118.3(2) . . ?
C22 C21 N21 118.8(2) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C28 120.3(3) . . ?
C21 C22 C28 122.1(3) . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 121.5(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 117.1(3) . . ?
C21 C26 C27 121.2(3) . . ?
C25 C26 C27 121.7(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C210 C29 H29A 109.5 . . ?
C210 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C210 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N21 C210 C29 124.6(3) . . ?
N21 C210 C211 116.2(2) . . ?
C29 C210 C211 119.2(2) . . ?
N22 C211 C212 125.2(3) . . ?
N22 C211 C210 115.5(2) . . ?
C212 C211 C210 119.3(2) . . ?
C211 C212 H21A 109.5 . . ?
C211 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C214 C213 C218 122.1(3) . . ?
C214 C213 N22 118.8(2) . . ?
C218 C213 N22 119.0(2) . . ?
C213 C214 C215 117.8(3) . . ?
C213 C214 C219 120.8(3) . . ?
C215 C214 C219 121.3(3) . . ?
C216 C215 C214 121.1(3) . . ?
C216 C215 H215 119.5 . . ?
C214 C215 H215 119.5 . . ?
C215 C216 C217 119.9(3) . . ?
C215 C216 H216 120.0 . . ?
C217 C216 H216 120.0 . . ?
C216 C217 C218 121.1(3) . . ?
C216 C217 H217 119.4 . . ?
C218 C217 H217 119.4 . . ?
C217 C218 C213 117.9(3) . . ?
C217 C218 C220 120.8(3) . . ?
C213 C218 C220 121.3(3) . . ?
C214 C219 H21D 109.5 . . ?
C214 C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
C214 C219 H21F 109.5 . . ?
H21D C219 H21F 109.5 . . ?
H21E C219 H21F 109.5 . . ?
C218 C220 H22A 109.5 . . ?
C218 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C218 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C35 N31 C36 117.7(3) . . ?
C35 N31 Pd1 126.0(2) . . ?
C36 N31 Pd1 116.12(18) . . ?
C31 S31 C34 92.53(17) . . ?
C32 C31 S31 111.9(2) . . ?
C32 C31 H31 124.0 . . ?
S31 C31 H31 124.0 . . ?
C31 C32 C33 114.1(3) . . ?
C31 C32 H32 122.9 . . ?
C33 C32 H32 122.9 . . ?
C32 C33 C34 109.9(3) . . ?
C32 C33 H33 125.0 . . ?
C34 C33 H33 125.0 . . ?
C33 C34 C35 122.5(3) . . ?
C33 C34 S31 111.5(3) . . ?
C35 C34 S31 126.0(2) . . ?
N31 C35 C34 127.4(3) . . ?
N31 C35 H35 116.3 . . ?
C34 C35 H35 116.3 . . ?
C311 C36 C37 120.4(3) . . ?
C311 C36 N31 119.3(3) . . ?
C37 C36 N31 120.2(3) . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C310 119.6(3) . . ?
C38 C39 H39 120.2 . . ?
C310 C39 H39 120.2 . . ?
C311 C310 C39 120.3(3) . . ?
C311 C310 H310 119.9 . . ?
C39 C310 H310 119.9 . . ?
C36 C311 C310 119.5(3) . . ?
C36 C311 H311 120.3 . . ?
C310 C311 H311 120.3 . . ?
F2 P1 F3 91.0(2) . . ?
F2 P1 F1 88.90(18) . . ?
F3 P1 F1 179.74(15) . . ?
F2 P1 F4 179.2(2) . . ?
F3 P1 F4 89.7(2) . . ?
F1 P1 F4 90.39(18) . . ?
F2 P1 F6 90.27(16) . . ?
F3 P1 F6 90.05(12) . . ?
F1 P1 F6 90.20(12) . . ?
F4 P1 F6 90.05(15) . . ?
F2 P1 F5 89.74(14) . . ?
F3 P1 F5 90.02(11) . . ?
F1 P1 F5 89.73(11) . . ?
F4 P1 F5 89.94(13) . . ?
F6 P1 F5 179.92(13) . . ?
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
Pd1 N31 2.026(2) . ?
Pd1 C1 2.035(3) . ?
Pd1 N21 2.042(2) . ?
Pd1 N22 2.147(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N21 C210 1.288(4) . ?
N21 C21 1.442(4) . ?
N22 C211 1.285(4) . ?
N22 C213 1.439(3) . ?
C21 C26 1.397(4) . ?
C21 C22 1.401(4) . ?
C22 C23 1.393(4) . ?
C22 C28 1.510(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.507(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C210 1.498(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C210 C211 1.503(4) . ?
C211 C212 1.489(4) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 C214 1.396(4) . ?
C213 C218 1.404(4) . ?
C214 C215 1.399(4) . ?
C214 C219 1.506(4) . ?
C215 C216 1.387(5) . ?
C215 H215 0.9500 . ?
C216 C217 1.384(5) . ?
C216 H216 0.9500 . ?
C217 C218 1.395(4) . ?
C217 H217 0.9500 . ?
C218 C220 1.513(5) . ?
C219 H21D 0.9800 . ?
C219 H21E 0.9800 . ?
C219 H21F 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
N31 C35 1.291(4) . ?
N31 C36 1.438(4) . ?
S31 C31 1.704(3) . ?
S31 C34 1.721(3) . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.426(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.426(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.441(5) . ?
C35 H35 0.9500 . ?
C36 C311 1.389(4) . ?
C36 C37 1.396(4) . ?
C37 C38 1.390(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C310 1.403(6) . ?
C39 H39 0.9500 . ?
C310 C311 1.390(5) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
P1 F2 1.590(3) . ?
P1 F3 1.593(2) . ?
P1 F1 1.593(2) . ?
P1 F4 1.595(3) . ?
P1 F6 1.604(2) . ?
P1 F5 1.6045(19) . ?
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
C210 N21 C21 C26 -102.8(3) . . . . ?
Pd1 N21 C21 C26 84.0(3) . . . . ?
C210 N21 C21 C22 81.2(3) . . . . ?
Pd1 N21 C21 C22 -92.0(3) . . . . ?
C26 C21 C22 C23 -2.3(4) . . . . ?
N21 C21 C22 C23 173.5(3) . . . . ?
C26 C21 C22 C28 177.7(3) . . . . ?
N21 C21 C22 C28 -6.6(4) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C28 C22 C23 C24 -178.9(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C22 C21 C26 C25 1.6(4) . . . . ?
N21 C21 C26 C25 -174.1(3) . . . . ?
C22 C21 C26 C27 -177.2(3) . . . . ?
N21 C21 C26 C27 7.0(4) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C24 C25 C26 C27 179.0(3) . . . . ?
C21 N21 C210 C29 2.4(4) . . . . ?
Pd1 N21 C210 C29 175.95(19) . . . . ?
C21 N21 C210 C211 -178.0(2) . . . . ?
Pd1 N21 C210 C211 -4.5(3) . . . . ?
C213 N22 C211 C212 3.8(4) . . . . ?
Pd1 N22 C211 C212 176.1(2) . . . . ?
C213 N22 C211 C210 -175.6(2) . . . . ?
Pd1 N22 C211 C210 -3.3(3) . . . . ?
N21 C210 C211 N22 5.3(3) . . . . ?
C29 C210 C211 N22 -175.1(2) . . . . ?
N21 C210 C211 C212 -174.2(2) . . . . ?
C29 C210 C211 C212 5.4(4) . . . . ?
C211 N22 C213 C214 -104.4(3) . . . . ?
Pd1 N22 C213 C214 84.2(3) . . . . ?
C211 N22 C213 C218 78.8(3) . . . . ?
Pd1 N22 C213 C218 -92.6(3) . . . . ?
C218 C213 C214 C215 -0.8(4) . . . . ?
N22 C213 C214 C215 -177.5(3) . . . . ?
C218 C213 C214 C219 179.2(3) . . . . ?
N22 C213 C214 C219 2.6(4) . . . . ?
C213 C214 C215 C216 0.0(5) . . . . ?
C219 C214 C215 C216 180.0(3) . . . . ?
C214 C215 C216 C217 0.7(5) . . . . ?
C215 C216 C217 C218 -0.6(5) . . . . ?
C216 C217 C218 C213 -0.1(5) . . . . ?
C216 C217 C218 C220 179.9(3) . . . . ?
C214 C213 C218 C217 0.8(4) . . . . ?
N22 C213 C218 C217 177.5(3) . . . . ?
C214 C213 C218 C220 -179.2(3) . . . . ?
N22 C213 C218 C220 -2.5(4) . . . . ?
C34 S31 C31 C32 -0.2(3) . . . . ?
S31 C31 C32 C33 1.4(4) . . . . ?
C31 C32 C33 C34 -2.2(4) . . . . ?
C32 C33 C34 C35 -178.3(3) . . . . ?
C32 C33 C34 S31 2.0(4) . . . . ?
C31 S31 C34 C33 -1.1(3) . . . . ?
C31 S31 C34 C35 179.3(3) . . . . ?
C36 N31 C35 C34 -174.0(3) . . . . ?
Pd1 N31 C35 C34 1.9(5) . . . . ?
C33 C34 C35 N31 -173.5(3) . . . . ?
S31 C34 C35 N31 6.1(5) . . . . ?
C35 N31 C36 C311 -136.1(3) . . . . ?
Pd1 N31 C36 C311 47.5(4) . . . . ?
C35 N31 C36 C37 46.3(4) . . . . ?
Pd1 N31 C36 C37 -130.0(2) . . . . ?
C311 C36 C37 C38 -0.4(5) . . . . ?
N31 C36 C37 C38 177.1(3) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C37 C38 C39 C310 -1.0(5) . . . . ?
C38 C39 C310 C311 0.8(6) . . . . ?
C37 C36 C311 C310 0.3(5) . . . . ?
N31 C36 C311 C310 -177.2(3) . . . . ?
C39 C310 C311 C36 -0.5(6) . . . . ?
