#------------------------------------------------------------------------------
#$Date: 2017-02-04 03:18:51 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/69/4086994.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_4086994
loop_
_publ_author_name
'Goutierre, Anne-Sophie'
'Trinh, Huu Vinh'
'Larini, Paolo'
'Jazzar, Rodolphe'
'Baudoin, Olivier'
_publ_section_title
;
 Comparative Structural Analysis of Biarylphosphine Ligands in
 Arylpalladium Bromide and Malonate Complexes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              129
_journal_paper_doi               10.1021/acs.organomet.6b00535
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C36 H44 Br F6 N2 P Pd, 0.5(C6 H6)'
_chemical_formula_sum            'C39 H47 Br F6 N2 P Pd'
_chemical_formula_weight         875.08
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 112.788(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7599(8)
_cell_length_b                   17.7990(5)
_cell_length_c                   9.2601(3)
_cell_measurement_reflns_used    16082
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5900
_cell_measurement_theta_min      3.8360
_cell_volume                     3762.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4678
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            47080
_diffrn_reflns_theta_full        25.167
_diffrn_reflns_theta_max         29.608
_diffrn_reflns_theta_min         2.902
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.199
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.0012773
_refine_ls_shift/su_mean         0.0000221
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 603. 806. 441. 120. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0655
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0655
_reflns_limit_h_max              30
_reflns_limit_h_min              -34
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                8093
_reflns_number_total             9575
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0464
_oxford_refine_ls_scale          1.876(4)
_oxford_reflns_number_all        9559
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om6b00535_si_002.cif
_cod_data_source_block           ComplexA4
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C39 H47 Br1 F6 N2 P1 Pd1'
_cod_database_code               4086994
_iucr_refine_instruction_details_constraints
;
#
# Punched on 24/05/13 at 11:27:50
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  52,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  72,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  92,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 203,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  26,X'S) H   ( 263,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 292,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 332,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 24/05/13 at 11:27:50
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Pd1 Pd 0.289809(8) 0.273760(11) 0.39688(2) 0.0192 1.0000 Uani .
Br2 Br 0.312063(13) 0.142141(16) 0.48461(4) 0.0329 1.0000 Uani .
P3 P 0.26339(3) 0.39567(4) 0.33013(8) 0.0179 1.0000 Uani .
C4 C 0.27117(11) 0.45854(15) 0.4963(3) 0.0218 1.0000 Uani .
C5 C 0.24444(13) 0.42669(18) 0.6077(3) 0.0306 1.0000 Uani .
C6 C 0.25775(16) 0.4779(2) 0.7498(4) 0.0409 1.0000 Uani .
C7 C 0.23951(16) 0.5583(2) 0.7051(4) 0.0447 1.0000 Uani .
C8 C 0.26761(16) 0.58854(19) 0.5977(4) 0.0389 1.0000 Uani .
C9 C 0.25224(13) 0.54007(16) 0.4511(3) 0.0294 1.0000 Uani .
H92 H 0.2703 0.5597 0.3876 0.0346 1.0000 Uiso R
H91 H 0.2110 0.5420 0.3920 0.0346 1.0000 Uiso R
H81 H 0.2553 0.6394 0.5665 0.0468 1.0000 Uiso R
H82 H 0.3090 0.5883 0.6532 0.0467 1.0000 Uiso R
H72 H 0.2499 0.5882 0.7979 0.0537 1.0000 Uiso R
H71 H 0.1969 0.5610 0.6509 0.0536 1.0000 Uiso R
H61 H 0.2997 0.4771 0.8095 0.0489 1.0000 Uiso R
H62 H 0.2381 0.4590 0.8139 0.0489 1.0000 Uiso R
H52 H 0.2612 0.3775 0.6433 0.0369 1.0000 Uiso R
H51 H 0.2025 0.4223 0.5539 0.0370 1.0000 Uiso R
H41 H 0.3119 0.4605 0.5570 0.0258 1.0000 Uiso R
C10 C 0.31843(11) 0.43080(14) 0.2611(3) 0.0182 1.0000 Uani .
C11 C 0.31098(12) 0.49853(14) 0.1778(3) 0.0218 1.0000 Uani .
C12 C 0.35298(12) 0.52237(15) 0.1236(3) 0.0253 1.0000 Uani .
C13 C 0.40262(12) 0.48005(16) 0.1514(3) 0.0263 1.0000 Uani .
C14 C 0.41037(12) 0.41304(16) 0.2328(3) 0.0248 1.0000 Uani .
C15 C 0.36867(11) 0.38758(15) 0.2893(3) 0.0208 1.0000 Uani .
C16 C 0.38179(11) 0.31311(15) 0.3744(3) 0.0222 1.0000 Uani .
C17 C 0.40483(11) 0.31168(16) 0.5420(3) 0.0251 1.0000 Uani .
N18 N 0.39736(10) 0.37626(14) 0.6246(3) 0.0270 1.0000 Uani .
C19 C 0.39453(16) 0.3591(2) 0.7752(4) 0.0426 1.0000 Uani .
H192 H 0.3806 0.4019 0.8125 0.0636 1.0000 Uiso R
H191 H 0.4331 0.3464 0.8522 0.0635 1.0000 Uiso R
H193 H 0.3686 0.3176 0.7653 0.0635 1.0000 Uiso R
C20 C 0.43948(13) 0.43617(17) 0.6423(4) 0.0343 1.0000 Uani .
H203 H 0.4281 0.4800 0.6829 0.0506 1.0000 Uiso R
H201 H 0.4774 0.4212 0.7124 0.0506 1.0000 Uiso R
H202 H 0.4410 0.4478 0.5435 0.0504 1.0000 Uiso R
C21 C 0.43680(12) 0.24970(17) 0.6225(4) 0.0318 1.0000 Uani .
C22 C 0.44917(13) 0.19174(18) 0.5427(4) 0.0400 1.0000 Uani .
C23 C 0.42893(13) 0.19134(17) 0.3824(4) 0.0360 1.0000 Uani .
C24 C 0.39416(12) 0.25021(16) 0.2939(4) 0.0280 1.0000 Uani .
N25 N 0.37452(12) 0.24939(14) 0.1323(3) 0.0328 1.0000 Uani .
C26 C 0.31760(14) 0.28023(19) 0.0358(4) 0.0350 1.0000 Uani .
H263 H 0.2999 0.2503 -0.0564 0.0528 1.0000 Uiso R
H261 H 0.3221 0.3296 0.0028 0.0531 1.0000 Uiso R
H262 H 0.2922 0.2818 0.0905 0.0532 1.0000 Uiso R
C27 C 0.39641(18) 0.1921(2) 0.0572(5) 0.0511 1.0000 Uani .
H271 H 0.3838 0.2042 -0.0520 0.0764 1.0000 Uiso R
H272 H 0.4377 0.1917 0.1044 0.0767 1.0000 Uiso R
H273 H 0.3812 0.1444 0.0691 0.0764 1.0000 Uiso R
H231 H 0.4378 0.1517 0.3304 0.0433 1.0000 Uiso R
H221 H 0.4712 0.1519 0.5971 0.0476 1.0000 Uiso R
H211 H 0.4494 0.2481 0.7301 0.0377 1.0000 Uiso R
H141 H 0.4436 0.3853 0.2494 0.0293 1.0000 Uiso R
H131 H 0.4299 0.4955 0.1152 0.0319 1.0000 Uiso R
H121 H 0.3478 0.5665 0.0675 0.0305 1.0000 Uiso R
H111 H 0.2773 0.5273 0.1562 0.0254 1.0000 Uiso R
C28 C 0.19343(11) 0.42338(15) 0.1718(3) 0.0206 1.0000 Uani .
C29 C 0.18394(13) 0.38494(16) 0.0165(3) 0.0263 1.0000 Uani .
C30 C 0.13106(13) 0.41946(18) -0.1156(3) 0.0323 1.0000 Uani .
C31 C 0.07635(13) 0.41530(19) -0.0806(4) 0.0383 1.0000 Uani .
C32 C 0.08600(12) 0.45207(18) 0.0752(4) 0.0345 1.0000 Uani .
C33 C 0.13814(11) 0.41675(17) 0.2083(3) 0.0266 1.0000 Uani .
H332 H 0.1439 0.4419 0.3043 0.0319 1.0000 Uiso R
H331 H 0.1297 0.3653 0.2161 0.0319 1.0000 Uiso R
H321 H 0.0943 0.5049 0.0692 0.0404 1.0000 Uiso R
H322 H 0.0516 0.4472 0.0976 0.0411 1.0000 Uiso R
H312 H 0.0450 0.4395 -0.1617 0.0460 1.0000 Uiso R
H311 H 0.0666 0.3637 -0.0757 0.0459 1.0000 Uiso R
H302 H 0.1398 0.4706 -0.1267 0.0384 1.0000 Uiso R
H301 H 0.1257 0.3941 -0.2108 0.0390 1.0000 Uiso R
H292 H 0.2187 0.3915 -0.0058 0.0316 1.0000 Uiso R
H291 H 0.1771 0.3328 0.0246 0.0322 1.0000 Uiso R
H281 H 0.1967 0.4762 0.1563 0.0248 1.0000 Uiso R
C34 C 0.20752(11) 0.24560(14) 0.3563(3) 0.0216 1.0000 Uani .
C35 C 0.17357(11) 0.21543(15) 0.2104(3) 0.0219 1.0000 Uani .
C36 C 0.11599(11) 0.19354(15) 0.1744(3) 0.0223 1.0000 Uani .
C37 C 0.09138(12) 0.19992(15) 0.2852(3) 0.0245 1.0000 Uani .
C38 C 0.12563(11) 0.22591(15) 0.4331(3) 0.0236 1.0000 Uani .
C39 C 0.18323(11) 0.24855(15) 0.4693(3) 0.0230 1.0000 Uani .
H391 H 0.2051 0.2645 0.5696 0.0279 1.0000 Uiso R
C40 C 0.10043(13) 0.22614(18) 0.5563(4) 0.0311 1.0000 Uani .
F41 F 0.13736(10) 0.24864(15) 0.6949(3) 0.0624 1.0000 Uani .
F42 F 0.08426(13) 0.15778(14) 0.5805(3) 0.0726 1.0000 Uani .
F43 F 0.05297(11) 0.26787(18) 0.5188(3) 0.0804 1.0000 Uani .
H371 H 0.0526 0.1869 0.2604 0.0288 1.0000 Uiso R
C44 C 0.08112(12) 0.16207(17) 0.0166(4) 0.0295 1.0000 Uani .
F45 F 0.11182(10) 0.11901(17) -0.0377(3) 0.0814 1.0000 Uani .
F46 F 0.03734(12) 0.11952(19) 0.0134(3) 0.0906 1.0000 Uani .
F47 F 0.05832(16) 0.21262(15) -0.0904(3) 0.0999 1.0000 Uani .
H351 H 0.1893 0.2085 0.1359 0.0258 1.0000 Uiso R
C48 C 0.46226(19) 0.0530(2) 0.9079(5) 0.0549 1.0000 Uani .
C49 C 0.5194(2) 0.0523(2) 0.9244(5) 0.0547 1.0000 Uani .
C50 C 0.55711(17) -0.0006(3) 1.0164(5) 0.0551 1.0000 Uani .
H501 H 0.5962 -0.0006 1.0271 0.0659 1.0000 Uiso R
H491 H 0.5328 0.0871 0.8740 0.0658 1.0000 Uiso R
H481 H 0.4367 0.0882 0.8452 0.0657 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br2 . Pd1 P3 . 174.19(2) yes
Br2 . Pd1 C16 . 101.61(6) yes
P3 . Pd1 C16 . 83.36(6) yes
Br2 . Pd1 C34 . 84.54(7) yes
P3 . Pd1 C34 . 91.33(8) yes
C16 . Pd1 C34 . 165.40(10) yes
Pd1 . P3 C4 . 115.03(9) yes
Pd1 . P3 C10 . 104.24(8) yes
C4 . P3 C10 . 103.46(12) yes
Pd1 . P3 C28 . 123.38(9) yes
C4 . P3 C28 . 105.16(12) yes
C10 . P3 C28 . 103.17(11) yes
P3 . C4 C5 . 113.74(19) yes
P3 . C4 C9 . 115.02(19) yes
C5 . C4 C9 . 111.6(2) yes
P3 . C4 H41 . 105.1 no
C5 . C4 H41 . 104.6 no
C9 . C4 H41 . 105.7 no
C4 . C5 C6 . 110.7(3) yes
C4 . C5 H52 . 108.8 no
C6 . C5 H52 . 109.0 no
C4 . C5 H51 . 109.9 no
C6 . C5 H51 . 108.8 no
H52 . C5 H51 . 109.6 no
C5 . C6 C7 . 112.8(3) yes
C5 . C6 H61 . 108.0 no
C7 . C6 H61 . 108.1 no
C5 . C6 H62 . 109.3 no
C7 . C6 H62 . 109.4 no
H61 . C6 H62 . 109.2 no
C6 . C7 C8 . 110.6(3) yes
C6 . C7 H72 . 109.4 no
C8 . C7 H72 . 111.1 no
C6 . C7 H71 . 109.6 no
C8 . C7 H71 . 108.8 no
H72 . C7 H71 . 107.2 no
C7 . C8 C9 . 111.3(3) yes
C7 . C8 H81 . 110.9 no
C9 . C8 H81 . 108.9 no
C7 . C8 H82 . 108.4 no
C9 . C8 H82 . 108.8 no
H81 . C8 H82 . 108.5 no
C4 . C9 C8 . 110.4(2) yes
C4 . C9 H92 . 110.9 no
C8 . C9 H92 . 109.5 no
C4 . C9 H91 . 109.7 no
C8 . C9 H91 . 109.5 no
H92 . C9 H91 . 107.0 no
P3 . C10 C11 . 122.0(2) yes
P3 . C10 C15 . 118.48(19) yes
C11 . C10 C15 . 119.5(2) yes
C10 . C11 C12 . 120.3(3) yes
C10 . C11 H111 . 120.4 no
C12 . C11 H111 . 119.3 no
C11 . C12 C13 . 120.4(3) yes
C11 . C12 H121 . 120.4 no
C13 . C12 H121 . 119.3 no
C12 . C13 C14 . 119.9(2) yes
C12 . C13 H131 . 120.2 no
C14 . C13 H131 . 119.9 no
C13 . C14 C15 . 121.0(3) yes
C13 . C14 H141 . 118.7 no
C15 . C14 H141 . 120.3 no
C14 . C15 C10 . 118.9(2) yes
C14 . C15 C16 . 115.9(2) yes
C10 . C15 C16 . 125.2(2) yes
C15 . C16 Pd1 . 105.89(16) yes
C15 . C16 C17 . 119.7(2) yes
Pd1 . C16 C17 . 84.07(16) yes
C15 . C16 C24 . 117.2(2) yes
Pd1 . C16 C24 . 102.18(17) yes
C17 . C16 C24 . 118.1(2) yes
C16 . C17 N18 . 119.0(2) yes
C16 . C17 C21 . 119.9(3) yes
N18 . C17 C21 . 121.0(3) yes
C17 . N18 C19 . 114.0(3) yes
C17 . N18 C20 . 114.4(2) yes
C19 . N18 C20 . 110.1(3) yes
N18 . C19 H192 . 109.7 no
N18 . C19 H191 . 110.7 no
H192 . C19 H191 . 108.0 no
N18 . C19 H193 . 110.4 no
H192 . C19 H193 . 109.1 no
H191 . C19 H193 . 108.9 no
N18 . C20 H203 . 109.5 no
N18 . C20 H201 . 110.3 no
H203 . C20 H201 . 108.9 no
N18 . C20 H202 . 110.1 no
H203 . C20 H202 . 109.1 no
H201 . C20 H202 . 108.8 no
C17 . C21 C22 . 120.5(3) yes
C17 . C21 H211 . 119.2 no
C22 . C21 H211 . 120.4 no
C21 . C22 C23 . 121.6(3) yes
C21 . C22 H221 . 119.7 no
C23 . C22 H221 . 118.8 no
C22 . C23 C24 . 120.9(3) yes
C22 . C23 H231 . 120.4 no
C24 . C23 H231 . 118.7 no
C16 . C24 C23 . 118.9(3) yes
C16 . C24 N25 . 120.8(3) yes
C23 . C24 N25 . 120.2(3) yes
C24 . N25 C26 . 120.8(2) yes
C24 . N25 C27 . 119.1(3) yes
C26 . N25 C27 . 115.1(3) yes
N25 . C26 H263 . 109.8 no
N25 . C26 H261 . 109.9 no
H263 . C26 H261 . 107.3 no
N25 . C26 H262 . 111.6 no
H263 . C26 H262 . 108.9 no
H261 . C26 H262 . 109.2 no
N25 . C27 H271 . 108.5 no
N25 . C27 H272 . 108.8 no
H271 . C27 H272 . 109.9 no
N25 . C27 H273 . 109.5 no
H271 . C27 H273 . 109.9 no
H272 . C27 H273 . 110.1 no
P3 . C28 C29 . 112.47(18) yes
P3 . C28 C33 . 116.47(18) yes
C29 . C28 C33 . 110.3(2) yes
P3 . C28 H281 . 105.8 no
C29 . C28 H281 . 106.8 no
C33 . C28 H281 . 104.0 no
C28 . C29 C30 . 110.1(2) yes
C28 . C29 H292 . 108.8 no
C30 . C29 H292 . 109.7 no
C28 . C29 H291 . 109.2 no
C30 . C29 H291 . 109.3 no
H292 . C29 H291 . 109.6 no
C29 . C30 C31 . 111.6(2) yes
C29 . C30 H302 . 108.1 no
C31 . C30 H302 . 109.2 no
C29 . C30 H301 . 108.5 no
C31 . C30 H301 . 111.2 no
H302 . C30 H301 . 108.0 no
C30 . C31 C32 . 111.0(3) yes
C30 . C31 H312 . 109.5 no
C32 . C31 H312 . 109.6 no
C30 . C31 H311 . 108.8 no
C32 . C31 H311 . 108.6 no
H312 . C31 H311 . 109.3 no
C31 . C32 C33 . 111.2(3) yes
C31 . C32 H321 . 108.8 no
C33 . C32 H321 . 108.3 no
C31 . C32 H322 . 110.0 no
C33 . C32 H322 . 109.4 no
H321 . C32 H322 . 109.0 no
C28 . C33 C32 . 109.7(2) yes
C28 . C33 H332 . 110.1 no
C32 . C33 H332 . 109.4 no
C28 . C33 H331 . 109.5 no
C32 . C33 H331 . 108.4 no
H332 . C33 H331 . 109.8 no
Pd1 . C34 C35 . 118.04(19) yes
Pd1 . C34 C39 . 123.8(2) yes
C35 . C34 C39 . 117.9(2) yes
C34 . C35 C36 . 121.3(2) yes
C34 . C35 H351 . 120.4 no
C36 . C35 H351 . 118.3 no
C35 . C36 C37 . 120.3(3) yes
C35 . C36 C44 . 119.5(2) yes
C37 . C36 C44 . 120.2(2) yes
C36 . C37 C38 . 118.9(2) yes
C36 . C37 H371 . 120.5 no
C38 . C37 H371 . 120.6 no
C37 . C38 C39 . 120.9(2) yes
C37 . C38 C40 . 118.6(2) yes
C39 . C38 C40 . 120.4(3) yes
C34 . C39 C38 . 120.5(2) yes
C34 . C39 H391 . 120.8 no
C38 . C39 H391 . 118.7 no
C38 . C40 F41 . 114.0(2) yes
C38 . C40 F42 . 111.6(3) yes
F41 . C40 F42 . 104.8(3) yes
C38 . C40 F43 . 113.1(3) yes
F41 . C40 F43 . 107.3(3) yes
F42 . C40 F43 . 105.3(3) yes
C36 . C44 F45 . 113.3(2) yes
C36 . C44 F46 . 113.5(3) yes
F45 . C44 F46 . 104.5(3) yes
C36 . C44 F47 . 113.9(3) yes
F45 . C44 F47 . 105.0(3) yes
F46 . C44 F47 . 105.8(3) yes
C50 2_657 C48 C49 . 119.6(4) yes
C50 2_657 C48 H481 . 119.9 no
C49 . C48 H481 . 120.6 no
C48 . C49 C50 . 120.3(4) yes
C48 . C49 H491 . 120.2 no
C50 . C49 H491 . 119.5 no
C49 . C50 C48 2_657 120.1(4) yes
C49 . C50 H501 . 119.7 no
C48 2_657 C50 H501 . 120.1 no
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 Br2 . 2.4708(4) yes
Pd1 P3 . 2.2814(7) yes
Pd1 C16 . 2.467(3) yes
Pd1 C34 . 1.988(3) yes
P3 C4 . 1.851(3) yes
P3 C10 . 1.826(3) yes
P3 C28 . 1.851(3) yes
C4 C5 . 1.534(4) yes
C4 C9 . 1.533(4) yes
C4 H41 . 0.946 no
C5 C6 . 1.529(4) yes
C5 H52 . 0.971 no
C5 H51 . 0.966 no
C6 C7 . 1.509(5) yes
C6 H61 . 0.970 no
C6 H62 . 0.961 no
C7 C8 . 1.517(5) yes
C7 H72 . 0.957 no
C7 H71 . 0.978 no
C8 C9 . 1.527(4) yes
C8 H81 . 0.963 no
C8 H82 . 0.953 no
C9 H92 . 0.933 no
C9 H91 . 0.954 no
C10 C11 . 1.404(3) yes
C10 C15 . 1.398(4) yes
C11 C12 . 1.384(4) yes
C11 H111 . 0.933 no
C12 C13 . 1.378(4) yes
C12 H121 . 0.923 no
C13 C14 . 1.384(4) yes
C13 H131 . 0.905 no
C14 C15 . 1.401(4) yes
C14 H141 . 0.919 no
C15 C16 . 1.512(4) yes
C16 C17 . 1.432(4) yes
C16 C24 . 1.442(4) yes
C17 N18 . 1.432(4) yes
C17 C21 . 1.393(4) yes
N18 C19 . 1.456(4) yes
N18 C20 . 1.456(4) yes
C19 H192 . 0.954 no
C19 H191 . 0.972 no
C19 H193 . 0.959 no
C20 H203 . 0.955 no
C20 H201 . 0.949 no
C20 H202 . 0.953 no
C21 C22 . 1.371(5) yes
C21 H211 . 0.922 no
C22 C23 . 1.371(5) yes
C22 H221 . 0.918 no
C23 C24 . 1.401(4) yes
C23 H231 . 0.926 no
C24 N25 . 1.383(4) yes
N25 C26 . 1.453(4) yes
N25 C27 . 1.452(4) yes
C26 H263 . 0.956 no
C26 H261 . 0.950 no
C26 H262 . 0.948 no
C27 H271 . 0.960 no
C27 H272 . 0.944 no
C27 H273 . 0.952 no
C28 C29 . 1.527(4) yes
C28 C33 . 1.536(4) yes
C28 H281 . 0.960 no
C29 C30 . 1.532(4) yes
C29 H292 . 0.966 no
C29 H291 . 0.951 no
C30 C31 . 1.512(4) yes
C30 H302 . 0.951 no
C30 H301 . 0.953 no
C31 C32 . 1.517(5) yes
C31 H312 . 0.948 no
C31 H311 . 0.955 no
C32 C33 . 1.532(4) yes
C32 H321 . 0.969 no
C32 H322 . 0.955 no
C33 H332 . 0.956 no
C33 H331 . 0.948 no
C34 C35 . 1.393(4) yes
C34 C39 . 1.396(4) yes
C35 C36 . 1.388(3) yes
C35 H351 . 0.922 no
C36 C37 . 1.386(4) yes
C36 C44 . 1.489(4) yes
C37 C38 . 1.381(4) yes
C37 H371 . 0.926 no
C38 C39 . 1.392(4) yes
C38 C40 . 1.498(4) yes
C39 H391 . 0.921 no
C40 F41 . 1.317(4) yes
C40 F42 . 1.327(4) yes
C40 F43 . 1.318(4) yes
C44 F45 . 1.310(4) yes
C44 F46 . 1.313(4) yes
C44 F47 . 1.295(4) yes
C48 C50 2_657 1.362(6) yes
C48 C49 . 1.364(6) yes
C48 H481 . 0.919 no
C49 C50 . 1.366(6) yes
C49 H491 . 0.911 no
C50 H501 . 0.935 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 H41 N18 138.00 0.946 2.469 3.232(5) yes
C20 H202 C15 121.00 0.953 2.575 3.173(5) yes
