#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:33:43 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705003.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_7705003
loop_
_publ_author_name
'Gallego, Ana M.'
'Peñas-Defrutos, Marconi N'
'Marcos-Ayuso, Guillermo'
'Martin-Alvarez, Jose M'
'Martínez-Ilarduya, Jesús M'
'Espinet, Pablo'
_publ_section_title
;
 Experimental study of speciation and mechanistic implications when using
 chelating ligands in aryl-alkynyl Stille coupling.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11336
_journal_page_last               11345
_journal_paper_doi               10.1039/d0dt02335c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C27 H22 Cl2 F3 I N P Pd, C4 H8 O'
_chemical_formula_sum            'C31 H30 Cl2 F3 I N O P Pd'
_chemical_formula_weight         824.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                118.557(5)
_cell_angle_beta                 100.420(5)
_cell_angle_gamma                96.292(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9025(7)
_cell_length_b                   13.2759(7)
_cell_length_c                   13.4660(6)
_cell_measurement_reflns_used    3514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3620
_cell_measurement_theta_min      3.5650
_cell_volume                     1639.79(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  30.00   1.00    4.18    --  -10.80 -99.00-120.00   38
  2  ω      3.00  53.00   1.00    4.18    --   12.36 -99.00-150.00   50
  3  ω    -12.00  87.00   1.00    4.18    --   12.36  37.00 120.00   99
  4  ω      3.00  29.00   1.00    4.18    --   12.36 -37.00-150.00   26
  5  ω    -67.00  32.00   1.00    4.18    --   12.36 -19.00 -60.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0526826000
_diffrn_orient_matrix_UB_12      0.0240641000
_diffrn_orient_matrix_UB_13      -0.0099260000
_diffrn_orient_matrix_UB_21      -0.0339976000
_diffrn_orient_matrix_UB_22      -0.0563660000
_diffrn_orient_matrix_UB_23      -0.0476359000
_diffrn_orient_matrix_UB_31      -0.0261165000
_diffrn_orient_matrix_UB_32      -0.0120311000
_diffrn_orient_matrix_UB_33      0.0387945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14069
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.757
_diffrn_reflns_theta_min         3.337
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+0.9041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5089
_reflns_number_total             7736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02335c2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7705001--7705006.cif.'
_cod_original_cell_volume        1639.79(17)
_cod_database_code               7705003
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C40 H40 Cl2 F3 I N P Pd'
_chemical_oxdiff_usercomment     Yellow
_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.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.866
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I1 I 0.53838(4) 0.36398(4) 0.10118(3) 0.07018(16) Uani 1 1 d . . . . .
N1 N 0.2171(4) 0.4030(4) 0.0723(3) 0.0542(11) Uani 1 1 d . . . . .
P1 P 0.29756(13) 0.65169(11) 0.31050(10) 0.0436(3) Uani 1 1 d . . . . .
Pd1 Pd 0.39848(4) 0.51643(3) 0.20164(3) 0.04314(13) Uani 1 1 d . . . . .
C11 C 0.5654(5) 0.6220(4) 0.3194(4) 0.0434(11) Uani 1 1 d . . . . .
C12 C 0.6183(5) 0.6057(4) 0.4105(4) 0.0465(12) Uani 1 1 d . . . . .
F12 F 0.5571(3) 0.5155(3) 0.4171(3) 0.0644(9) Uani 1 1 d . . . . .
C13 C 0.7278(6) 0.6765(5) 0.4962(4) 0.0534(13) Uani 1 1 d . . . . .
Cl13 Cl 0.78363(18) 0.65356(18) 0.61085(13) 0.0858(5) Uani 1 1 d . . . . .
C14 C 0.7927(6) 0.7668(5) 0.4896(4) 0.0610(15) Uani 1 1 d . . . . .
F14 F 0.9026(4) 0.8360(3) 0.5713(3) 0.0890(12) Uani 1 1 d . . . . .
C15 C 0.7467(6) 0.7859(5) 0.4001(5) 0.0584(14) Uani 1 1 d . . . . .
Cl15 Cl 0.8291(2) 0.90029(17) 0.39269(18) 0.0961(6) Uani 1 1 d . . . . .
C16 C 0.6347(5) 0.7136(5) 0.3177(4) 0.0481(12) Uani 1 1 d . . . . .
F16 F 0.5896(3) 0.7369(3) 0.2321(3) 0.0702(9) Uani 1 1 d . . . . .
C21 C 0.3810(5) 0.7475(4) 0.4654(4) 0.0471(12) Uani 1 1 d . . . . .
C22 C 0.4041(5) 0.6964(5) 0.5346(4) 0.0549(13) Uani 1 1 d . . . . .
H22 H 0.3694 0.6170 0.5037 0.066 Uiso 1 1 calc R . . . .
C23 C 0.4787(6) 0.7645(6) 0.6494(5) 0.0661(16) Uani 1 1 d . . . . .
H23 H 0.4946 0.7306 0.6955 0.079 Uiso 1 1 calc R . . . .
C24 C 0.5288(7) 0.8810(6) 0.6949(5) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.5784 0.9263 0.7723 0.101 Uiso 1 1 calc R . . . .
C25 C 0.5067(8) 0.9323(6) 0.6271(5) 0.101(3) Uani 1 1 d . . . . .
H25 H 0.5424 1.0115 0.6582 0.121 Uiso 1 1 calc R . . . .
C26 C 0.4308(7) 0.8648(5) 0.5124(5) 0.078(2) Uani 1 1 d . . . . .
H26 H 0.4137 0.8996 0.4672 0.094 Uiso 1 1 calc R . . . .
C31 C 0.2511(5) 0.7474(4) 0.2557(4) 0.0480(12) Uani 1 1 d . . . . .
C32 C 0.1656(6) 0.8157(5) 0.2986(5) 0.0641(16) Uani 1 1 d . . . . .
H32 H 0.1342 0.8157 0.3584 0.077 Uiso 1 1 calc R . . . .
C33 C 0.1271(7) 0.8835(6) 0.2532(6) 0.0732(18) Uani 1 1 d . . . . .
H33 H 0.0699 0.9297 0.2828 0.088 Uiso 1 1 calc R . . . .
C34 C 0.1718(7) 0.8840(5) 0.1649(5) 0.0684(17) Uani 1 1 d . . . . .
H34 H 0.1439 0.9295 0.1341 0.082 Uiso 1 1 calc R . . . .
C35 C 0.2575(6) 0.8179(5) 0.1217(5) 0.0613(16) Uani 1 1 d . . . . .
H35 H 0.2890 0.8199 0.0628 0.074 Uiso 1 1 calc R . . . .
C36 C 0.2979(5) 0.7473(5) 0.1659(4) 0.0521(13) Uani 1 1 d . . . . .
H36 H 0.3549 0.7011 0.1358 0.063 Uiso 1 1 calc R . . . .
C41 C 0.1446(5) 0.5793(5) 0.3069(4) 0.0506(12) Uani 1 1 d . . . . .
C42 C 0.1016(6) 0.6110(5) 0.4064(5) 0.0586(14) Uani 1 1 d . . . . .
H42 H 0.1539 0.6704 0.4790 0.070 Uiso 1 1 calc R . . . .
C43 C -0.0168(7) 0.5564(7) 0.3999(6) 0.0749(18) Uani 1 1 d . . . . .
H43 H -0.0438 0.5779 0.4675 0.090 Uiso 1 1 calc R . . . .
C44 C -0.0947(7) 0.4697(7) 0.2923(8) 0.090(2) Uani 1 1 d . . . . .
H44 H -0.1757 0.4332 0.2865 0.109 Uiso 1 1 calc R . . . .
C45 C -0.0522(6) 0.4372(6) 0.1934(7) 0.0792(19) Uani 1 1 d . . . . .
H45 H -0.1054 0.3775 0.1214 0.095 Uiso 1 1 calc R . . . .
C46 C 0.0653(5) 0.4891(5) 0.1964(5) 0.0566(14) Uani 1 1 d . . . . .
C47 C 0.1036(5) 0.4566(5) 0.0861(4) 0.0597(15) Uani 1 1 d . . . . .
H47A H 0.1208 0.5270 0.0809 0.072 Uiso 1 1 calc R . . . .
H47B H 0.0312 0.4018 0.0204 0.072 Uiso 1 1 calc R . . . .
C48 C 0.1894(7) 0.2934(5) 0.0751(6) 0.0707(17) Uani 1 1 d . . . . .
H48A H 0.2593 0.2550 0.0610 0.106 Uiso 1 1 calc GR . . . .
H48B H 0.1123 0.2422 0.0155 0.106 Uiso 1 1 calc GR . . . .
H48C H 0.1786 0.3116 0.1507 0.106 Uiso 1 1 calc GR . . . .
C49 C 0.2327(7) 0.3726(6) -0.0465(4) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.2479 0.4431 -0.0505 0.118 Uiso 1 1 calc GR . . . .
H49B H 0.1562 0.3192 -0.1056 0.118 Uiso 1 1 calc GR . . . .
H49C H 0.3040 0.3361 -0.0597 0.118 Uiso 1 1 calc GR . . . .
O51 O 0.2083(18) 0.9711(13) 0.9679(13) 0.271(6) Uiso 1 1 d . . . . .
C52 C 0.314(2) 0.9650(18) 0.9336(18) 0.263(9) Uiso 1 1 d . . . . .
H52A H 0.3279 0.8858 0.8997 0.315 Uiso 1 1 calc R . . . .
H52B H 0.3877 1.0192 0.9977 0.315 Uiso 1 1 calc R . . . .
C53 C 0.2843(19) 1.0002(16) 0.8435(16) 0.238(8) Uiso 1 1 d . . . . .
H53A H 0.2718 1.0799 0.8757 0.286 Uiso 1 1 calc R . . . .
H53B H 0.3469 0.9887 0.7985 0.286 Uiso 1 1 calc R . . . .
C54 C 0.166(2) 0.9120(19) 0.7796(19) 0.290(10) Uiso 1 1 d . . . . .
H54A H 0.1075 0.9380 0.7386 0.348 Uiso 1 1 calc R . . . .
H54B H 0.1831 0.8394 0.7218 0.348 Uiso 1 1 calc R . . . .
C55 C 0.110(2) 0.891(2) 0.858(2) 0.311(11) Uiso 1 1 d . . . . .
H55A H 0.1000 0.8097 0.8385 0.373 Uiso 1 1 calc R . . . .
H55B H 0.0278 0.9126 0.8594 0.373 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 N1 Pd1 115.5(3) . . ?
C47 N1 C49 106.8(4) . . ?
C48 N1 Pd1 109.7(3) . . ?
C48 N1 C47 108.4(5) . . ?
C48 N1 C49 108.6(5) . . ?
C49 N1 Pd1 107.6(3) . . ?
C21 P1 Pd1 116.10(18) . . ?
C21 P1 C31 106.6(2) . . ?
C31 P1 Pd1 115.07(17) . . ?
C41 P1 Pd1 110.01(18) . . ?
C41 P1 C21 105.6(2) . . ?
C41 P1 C31 102.2(2) . . ?
N1 Pd1 I1 94.56(13) . . ?
N1 Pd1 P1 91.68(13) . . ?
P1 Pd1 I1 172.14(4) . . ?
C11 Pd1 I1 85.60(14) . . ?
C11 Pd1 N1 179.17(17) . . ?
C11 Pd1 P1 88.24(15) . . ?
C12 C11 Pd1 120.6(4) . . ?
C16 C11 Pd1 124.6(4) . . ?
C16 C11 C12 114.8(4) . . ?
F12 C12 C11 118.5(4) . . ?
F12 C12 C13 117.5(4) . . ?
C13 C12 C11 123.9(5) . . ?
C12 C13 Cl13 120.9(4) . . ?
C12 C13 C14 118.3(5) . . ?
C14 C13 Cl13 120.7(4) . . ?
F14 C14 C13 119.5(5) . . ?
F14 C14 C15 120.0(5) . . ?
C15 C14 C13 120.4(5) . . ?
C14 C15 Cl15 120.1(5) . . ?
C14 C15 C16 118.8(5) . . ?
C16 C15 Cl15 121.1(4) . . ?
C15 C16 C11 123.6(5) . . ?
F16 C16 C11 118.9(4) . . ?
F16 C16 C15 117.4(4) . . ?
C22 C21 P1 118.3(4) . . ?
C26 C21 P1 121.9(4) . . ?
C26 C21 C22 119.5(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.4(6) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C31 P1 120.4(4) . . ?
C32 C31 C36 120.0(5) . . ?
C36 C31 P1 119.5(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 118.8(6) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C42 C41 P1 122.9(4) . . ?
C42 C41 C46 119.5(5) . . ?
C46 C41 P1 117.6(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(6) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(6) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 118.6 . . ?
C46 C45 C44 122.8(7) . . ?
C46 C45 H45 118.6 . . ?
C41 C46 C47 121.6(5) . . ?
C45 C46 C41 117.5(6) . . ?
C45 C46 C47 120.8(5) . . ?
N1 C47 H47A 108.2 . . ?
N1 C47 H47B 108.2 . . ?
C46 C47 N1 116.6(4) . . ?
C46 C47 H47A 108.2 . . ?
C46 C47 H47B 108.2 . . ?
H47A C47 H47B 107.3 . . ?
N1 C48 H48A 109.5 . . ?
N1 C48 H48B 109.5 . . ?
N1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 O51 C55 102.3(17) . . ?
O51 C52 H52A 111.6 . . ?
O51 C52 H52B 111.6 . . ?
O51 C52 C53 101.1(18) . . ?
H52A C52 H52B 109.4 . . ?
C53 C52 H52A 111.6 . . ?
C53 C52 H52B 111.6 . . ?
C52 C53 H53A 113.1 . . ?
C52 C53 H53B 113.1 . . ?
H53A C53 H53B 110.5 . . ?
C54 C53 C52 93.0(15) . . ?
C54 C53 H53A 113.1 . . ?
C54 C53 H53B 113.1 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 C53 110(2) . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
O51 C55 H55A 111.9 . . ?
O51 C55 H55B 111.9 . . ?
C54 C55 O51 99.1(19) . . ?
C54 C55 H55A 111.9 . . ?
C54 C55 H55B 111.9 . . ?
H55A C55 H55B 109.6 . . ?
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
I1 Pd1 2.6567(6) . ?
N1 Pd1 2.192(4) . ?
N1 C47 1.490(7) . ?
N1 C48 1.474(7) . ?
N1 C49 1.500(7) . ?
P1 Pd1 2.2547(14) . ?
P1 C21 1.822(5) . ?
P1 C31 1.822(5) . ?
P1 C41 1.812(5) . ?
Pd1 C11 2.015(5) . ?
C11 C12 1.383(6) . ?
C11 C16 1.372(7) . ?
C12 F12 1.355(5) . ?
C12 C13 1.364(7) . ?
C13 Cl13 1.731(5) . ?
C13 C14 1.373(8) . ?
C14 F14 1.344(6) . ?
C14 C15 1.367(8) . ?
C15 Cl15 1.733(5) . ?
C15 C16 1.371(7) . ?
C16 F16 1.354(5) . ?
C21 C22 1.396(7) . ?
C21 C26 1.367(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(8) . ?
C26 H26 0.9300 . ?
C31 C32 1.379(8) . ?
C31 C36 1.394(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(7) . ?
C36 H36 0.9300 . ?
C41 C42 1.386(7) . ?
C41 C46 1.414(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.371(8) . ?
C46 C47 1.489(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O51 C52 1.31(2) . ?
O51 C55 1.47(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.49(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.44(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.43(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
