#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:33:43 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705005.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_7705005
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         'C80 H56 Cl6 F6 Fe2 P4 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H60 Cl10 F6 Fe2 P4 Pd2'
_chemical_formula_weight         1962.18
_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                102.276(6)
_cell_angle_beta                 104.322(6)
_cell_angle_gamma                114.833(7)
_cell_formula_units_Z            1
_cell_length_a                   12.1035(8)
_cell_length_b                   13.6408(11)
_cell_length_c                   14.2807(9)
_cell_measurement_reflns_used    2071
_cell_measurement_temperature    294
_cell_measurement_theta_max      23.1860
_cell_measurement_theta_min      3.4110
_cell_volume                     1934.3(3)
_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      294.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  62.00   1.00   63.38    --  -10.56  57.00 -60.00   98
  2  ω    -76.00  16.00   1.00   63.38    --  -10.56 -57.00 150.00   92
  3  ω     34.00  99.00   1.00   63.38    --   12.20-178.00 150.00   65
;
_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      -0.0118012000
_diffrn_orient_matrix_UB_12      0.0453101000
_diffrn_orient_matrix_UB_13      -0.0065169000
_diffrn_orient_matrix_UB_21      0.0514174000
_diffrn_orient_matrix_UB_22      0.0386200000
_diffrn_orient_matrix_UB_23      0.0486926000
_diffrn_orient_matrix_UB_31      0.0457046000
_diffrn_orient_matrix_UB_32      0.0150650000
_diffrn_orient_matrix_UB_33      -0.0246057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.1868
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13550
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.623
_diffrn_reflns_theta_min         3.306
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.684
_exptl_crystal_description       irregular
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.800
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_gt           0.0882
_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)+(0.0184P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4223
_reflns_number_total             8808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02335c2.cif
_cod_data_source_block           2b-dim
_cod_depositor_comments
'Adding full bibliography for 7705001--7705006.cif.'
_cod_database_code               7705005
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C80 H56 Cl3 F3 Fe2 P4 Pd2'
_chemical_oxdiff_usercomment     orange
_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 98.56
_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
2.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B)
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), C46(H46),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
 C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70)
;
_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 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.796
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
Cl1 Cl 0.68778(19) 0.55481(16) 0.64457(18) 0.0429(6) Uani 1 1 d . . . . .
Fe1 Fe 0.30794(10) 0.37423(9) 0.62404(9) 0.0338(3) Uani 1 1 d . . . . .
P1 P 0.15897(18) 0.17731(16) 0.36509(18) 0.0316(5) Uani 1 1 d . . . . .
Pd1 Pd 0.70949(6) 0.73410(5) 0.72254(5) 0.03278(19) Uani 1 1 d . . . . .
P2 P 0.57963(18) 0.64534(16) 0.80732(17) 0.0310(5) Uani 1 1 d . . . . .
C11 C 0.7127(7) 0.8824(6) 0.7867(7) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.7909(8) 0.9540(7) 0.8901(8) 0.043(2) Uani 1 1 d . . . . .
F12 F 0.8622(4) 0.9209(4) 0.9497(4) 0.0595(15) Uani 1 1 d . . . . .
C13 C 0.8010(8) 1.0588(8) 0.9347(8) 0.052(3) Uani 1 1 d . . . . .
Cl13 Cl 0.8932(3) 1.1419(2) 1.0633(2) 0.0846(10) Uani 1 1 d . . . . .
C14 C 0.7353(10) 1.0959(8) 0.8735(10) 0.061(3) Uani 1 1 d . . . . .
F14 F 0.7465(6) 1.2012(4) 0.9121(6) 0.090(2) Uani 1 1 d . . . . .
C15 C 0.6522(9) 1.0298(8) 0.7712(9) 0.053(3) Uani 1 1 d . . . . .
Cl15 Cl 0.5702(3) 1.0769(3) 0.6942(3) 0.0897(11) Uani 1 1 d . . . . .
C16 C 0.6442(8) 0.9221(8) 0.7325(8) 0.048(3) Uani 1 1 d . . . . .
F16 F 0.5647(5) 0.8575(4) 0.6313(5) 0.0596(15) Uani 1 1 d . . . . .
C21 C 0.0976(7) 0.0220(6) 0.3252(7) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.1477(8) -0.0255(6) 0.3876(7) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.2104 0.0217 0.4541 0.053 Uiso 1 1 calc R . . . .
C23 C 0.1059(9) -0.1434(8) 0.3526(9) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.1398 -0.1748 0.3958 0.068 Uiso 1 1 calc R . . . .
C24 C 0.0153(9) -0.2124(8) 0.2551(9) 0.060(3) Uani 1 1 d . . . . .
H24 H -0.0131 -0.2912 0.2311 0.071 Uiso 1 1 calc R . . . .
C25 C -0.0336(8) -0.1653(7) 0.1928(8) 0.059(3) Uani 1 1 d . . . . .
H25 H -0.0956 -0.2127 0.1261 0.070 Uiso 1 1 calc R . . . .
C26 C 0.0071(8) -0.0489(7) 0.2268(8) 0.048(2) Uani 1 1 d . . . . .
H26 H -0.0269 -0.0183 0.1829 0.058 Uiso 1 1 calc R . . . .
C31 C 0.0060(7) 0.1808(6) 0.3485(6) 0.035(2) Uani 1 1 d . . . . .
C32 C -0.0917(7) 0.1006(7) 0.3712(7) 0.044(2) Uani 1 1 d . . . . .
H32 H -0.0800 0.0443 0.3919 0.053 Uiso 1 1 calc R . . . .
C33 C -0.2057(9) 0.1050(9) 0.3627(8) 0.058(3) Uani 1 1 d . . . . .
H33 H -0.2714 0.0506 0.3765 0.070 Uiso 1 1 calc R . . . .
C34 C -0.2219(9) 0.1878(9) 0.3347(8) 0.065(3) Uani 1 1 d . . . . .
H34 H -0.2988 0.1900 0.3299 0.078 Uiso 1 1 calc R . . . .
C35 C -0.1272(9) 0.2693(9) 0.3131(8) 0.065(3) Uani 1 1 d . . . . .
H35 H -0.1391 0.3266 0.2946 0.078 Uiso 1 1 calc R . . . .
C36 C -0.0146(8) 0.2641(7) 0.3193(7) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.0491 0.3178 0.3035 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5565(7) 0.7373(6) 0.9040(7) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.6407(8) 0.7876(7) 1.0072(8) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.7064 0.7694 1.0284 0.054 Uiso 1 1 calc R . . . .
C43 C 0.6294(9) 0.8640(7) 1.0792(8) 0.056(3) Uani 1 1 d . . . . .
H43 H 0.6890 0.8991 1.1475 0.067 Uiso 1 1 calc R . . . .
C44 C 0.5329(10) 0.8870(8) 1.0505(9) 0.062(3) Uani 1 1 d . . . . .
H44 H 0.5240 0.9370 1.0996 0.075 Uiso 1 1 calc R . . . .
C45 C 0.4452(9) 0.8379(8) 0.9486(9) 0.053(3) Uani 1 1 d . . . . .
H45 H 0.3775 0.8543 0.9297 0.064 Uiso 1 1 calc R . . . .
C46 C 0.4587(8) 0.7644(7) 0.8752(8) 0.046(2) Uani 1 1 d . . . . .
H46 H 0.4016 0.7331 0.8063 0.055 Uiso 1 1 calc R . . . .
C51 C 0.6499(7) 0.5759(6) 0.8781(6) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.5771(8) 0.4854(7) 0.9058(8) 0.054(3) Uani 1 1 d . . . . .
H52 H 0.4872 0.4571 0.8876 0.065 Uiso 1 1 calc R . . . .
C53 C 0.6369(10) 0.4370(8) 0.9600(8) 0.063(3) Uani 1 1 d . . . . .
H53 H 0.5858 0.3743 0.9754 0.076 Uiso 1 1 calc R . . . .
C54 C 0.7678(10) 0.4783(8) 0.9912(8) 0.063(3) Uani 1 1 d . . . . .
H54 H 0.8069 0.4459 1.0291 0.075 Uiso 1 1 calc R . . . .
C55 C 0.8420(9) 0.5687(9) 0.9664(8) 0.060(3) Uani 1 1 d . . . . .
H55 H 0.9323 0.5976 0.9873 0.072 Uiso 1 1 calc R . . . .
C56 C 0.7842(8) 0.6179(7) 0.9102(7) 0.048(2) Uani 1 1 d . . . . .
H56 H 0.8360 0.6795 0.8940 0.058 Uiso 1 1 calc R . . . .
C61 C 0.2479(7) 0.2293(6) 0.5009(7) 0.032(2) Uani 1 1 d . . . . .
C62 C 0.1985(8) 0.1995(6) 0.5804(7) 0.042(2) Uani 1 1 d . . . . .
H62 H 0.1105 0.1584 0.5715 0.050 Uiso 1 1 calc R . . . .
C63 C 0.3072(8) 0.2438(7) 0.6723(7) 0.046(2) Uani 1 1 d . . . . .
H63 H 0.3039 0.2369 0.7351 0.056 Uiso 1 1 calc R . . . .
C64 C 0.4210(8) 0.3002(7) 0.6536(8) 0.049(2) Uani 1 1 d . . . . .
H64 H 0.5064 0.3371 0.7023 0.059 Uiso 1 1 calc R . . . .
C65 C 0.3877(7) 0.2930(6) 0.5511(7) 0.039(2) Uani 1 1 d . . . . .
H65 H 0.4467 0.3244 0.5203 0.047 Uiso 1 1 calc R . . . .
C66 C 0.4128(7) 0.5446(6) 0.7179(7) 0.034(2) Uani 1 1 d . . . . .
C67 C 0.2973(7) 0.4845(7) 0.7381(7) 0.044(2) Uani 1 1 d . . . . .
H67 H 0.2960 0.4776 0.8013 0.052 Uiso 1 1 calc R . . . .
C68 C 0.1871(8) 0.4380(7) 0.6474(7) 0.043(2) Uani 1 1 d . . . . .
H68 H 0.1000 0.3946 0.6397 0.052 Uiso 1 1 calc R . . . .
C69 C 0.2307(7) 0.4684(6) 0.5691(7) 0.042(2) Uani 1 1 d . . . . .
H69 H 0.1774 0.4478 0.5009 0.050 Uiso 1 1 calc R . . . .
C70 C 0.3677(7) 0.5345(6) 0.6124(7) 0.038(2) Uani 1 1 d . . . . .
H70 H 0.4210 0.5669 0.5779 0.046 Uiso 1 1 calc R . . . .
C81 C 0.8018(10) 0.3818(10) 0.7178(10) 0.092(4) Uani 1 1 d . . . . .
H81A H 0.7499 0.4165 0.7333 0.111 Uiso 1 1 calc R . . . .
H81B H 0.7854 0.3203 0.7457 0.111 Uiso 1 1 calc R . . . .
Cl82 Cl 0.7556(6) 0.3245(4) 0.5833(4) 0.208(3) Uani 1 1 d . . . . .
Cl83 Cl 0.9672(4) 0.4852(3) 0.7744(4) 0.1293(16) 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
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'
Fe Fe 0.3463 0.8444 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 2 -15 0.0443
-13 -1 15 0.0180
-3 -8 -11 0.0951
5 8 8 0.0563
15 -15 3 0.0213
-15 15 -3 0.0213
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
C61 Fe1 C69 107.4(3) . . ?
C61 Fe1 C70 122.4(3) . . ?
C62 Fe1 C61 42.0(3) . . ?
C62 Fe1 C63 40.2(3) . . ?
C62 Fe1 C65 68.9(3) . . ?
C62 Fe1 C66 158.9(3) . . ?
C62 Fe1 C67 121.8(3) . . ?
C62 Fe1 C68 106.1(3) . . ?
C62 Fe1 C69 121.6(3) . . ?
C62 Fe1 C70 157.7(3) . . ?
C63 Fe1 C61 68.9(3) . . ?
C63 Fe1 C65 67.9(3) . . ?
C63 Fe1 C66 123.8(4) . . ?
C63 Fe1 C67 107.1(4) . . ?
C63 Fe1 C68 120.9(3) . . ?
C63 Fe1 C69 156.6(3) . . ?
C63 Fe1 C70 161.6(3) . . ?
C64 Fe1 C61 68.0(3) . . ?
C64 Fe1 C62 67.7(3) . . ?
C64 Fe1 C63 40.1(3) . . ?
C64 Fe1 C65 39.9(3) . . ?
C64 Fe1 C66 109.0(3) . . ?
C64 Fe1 C67 122.9(4) . . ?
C64 Fe1 C68 156.9(4) . . ?
C64 Fe1 C69 161.8(3) . . ?
C64 Fe1 C70 126.6(3) . . ?
C65 Fe1 C61 40.8(3) . . ?
C65 Fe1 C66 122.9(3) . . ?
C65 Fe1 C67 158.4(3) . . ?
C65 Fe1 C68 160.9(4) . . ?
C65 Fe1 C69 125.3(4) . . ?
C65 Fe1 C70 110.0(3) . . ?
C66 Fe1 C61 158.1(3) . . ?
C66 Fe1 C68 68.3(3) . . ?
C66 Fe1 C69 68.3(3) . . ?
C66 Fe1 C70 40.7(3) . . ?
C67 Fe1 C61 159.1(3) . . ?
C67 Fe1 C66 41.1(3) . . ?
C67 Fe1 C68 39.9(3) . . ?
C67 Fe1 C69 67.7(4) . . ?
C67 Fe1 C70 67.7(3) . . ?
C68 Fe1 C61 123.2(3) . . ?
C68 Fe1 C69 40.4(3) . . ?
C68 Fe1 C70 67.3(3) . . ?
C69 Fe1 C70 39.7(3) . . ?
C21 P1 Pd1 112.7(3) . 2_666 ?
C21 P1 C31 100.9(3) . . ?
C31 P1 Pd1 119.0(3) . 2_666 ?
C61 P1 Pd1 112.6(2) . 2_666 ?
C61 P1 C21 103.6(4) . . ?
C61 P1 C31 106.4(4) . . ?
Cl1 Pd1 P1 92.28(8) . 2_666 ?
P2 Pd1 Cl1 87.17(7) . . ?
P2 Pd1 P1 179.42(9) . 2_666 ?
C11 Pd1 Cl1 175.5(2) . . ?
C11 Pd1 P1 90.7(2) . 2_666 ?
C11 Pd1 P2 89.8(2) . . ?
C41 P2 Pd1 117.3(2) . . ?
C51 P2 Pd1 110.6(3) . . ?
C51 P2 C41 104.0(4) . . ?
C66 P2 Pd1 110.9(3) . . ?
C66 P2 C41 101.9(4) . . ?
C66 P2 C51 111.6(3) . . ?
C12 C11 Pd1 122.1(7) . . ?
C16 C11 Pd1 122.8(8) . . ?
C16 C11 C12 115.1(9) . . ?
F12 C12 C11 119.0(8) . . ?
F12 C12 C13 117.5(9) . . ?
C13 C12 C11 123.5(9) . . ?
C12 C13 Cl13 122.1(9) . . ?
C14 C13 C12 117.9(10) . . ?
C14 C13 Cl13 120.0(9) . . ?
C13 C14 F14 120.5(11) . . ?
C13 C14 C15 122.9(10) . . ?
F14 C14 C15 116.6(11) . . ?
C14 C15 Cl15 122.8(9) . . ?
C14 C15 C16 115.5(9) . . ?
C16 C15 Cl15 121.6(9) . . ?
C11 C16 C15 124.9(10) . . ?
C11 C16 F16 119.1(9) . . ?
F16 C16 C15 115.9(9) . . ?
C22 C21 P1 121.9(7) . . ?
C26 C21 P1 119.4(7) . . ?
C26 C21 C22 118.4(8) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(9) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(9) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(9) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 120.3(9) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C31 P1 119.4(6) . . ?
C36 C31 P1 122.4(6) . . ?
C36 C31 C32 118.1(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(8) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(9) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(9) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(9) . . ?
C36 C35 H35 120.7 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.5(8) . . ?
C35 C36 H36 119.2 . . ?
C42 C41 P2 121.5(7) . . ?
C46 C41 P2 120.5(7) . . ?
C46 C41 C42 117.9(9) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(9) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(11) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.1(10) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(10) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.1(10) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C51 P2 123.6(6) . . ?
C56 C51 P2 118.8(6) . . ?
C56 C51 C52 117.6(8) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(8) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.6(8) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(9) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(9) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.5(8) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
P1 C61 Fe1 135.2(4) . . ?
C62 C61 Fe1 68.3(5) . . ?
C62 C61 P1 128.3(6) . . ?
C65 C61 Fe1 69.1(5) . . ?
C65 C61 P1 125.2(6) . . ?
C65 C61 C62 105.6(7) . . ?
Fe1 C62 H62 125.7 . . ?
C61 C62 Fe1 69.7(4) . . ?
C61 C62 H62 126.1 . . ?
C63 C62 Fe1 70.1(4) . . ?
C63 C62 C61 107.8(7) . . ?
C63 C62 H62 126.1 . . ?
Fe1 C63 H63 126.2 . . ?
C62 C63 Fe1 69.7(4) . . ?
C62 C63 H63 125.9 . . ?
C64 C63 Fe1 69.8(5) . . ?
C64 C63 C62 108.2(8) . . ?
C64 C63 H63 125.9 . . ?
Fe1 C64 H64 126.0 . . ?
C63 C64 Fe1 70.2(5) . . ?
C63 C64 H64 125.1 . . ?
C65 C64 Fe1 70.3(5) . . ?
C65 C64 C63 109.8(8) . . ?
C65 C64 H64 125.1 . . ?
Fe1 C65 H65 125.9 . . ?
C61 C65 Fe1 70.1(5) . . ?
C61 C65 H65 125.7 . . ?
C64 C65 Fe1 69.8(6) . . ?
C64 C65 C61 108.5(7) . . ?
C64 C65 H65 125.7 . . ?
P2 C66 Fe1 136.7(4) . . ?
C67 C66 Fe1 69.4(4) . . ?
C67 C66 P2 129.6(7) . . ?
C70 C66 Fe1 70.1(4) . . ?
C70 C66 P2 122.6(5) . . ?
C70 C66 C67 106.0(7) . . ?
Fe1 C67 H67 126.0 . . ?
C66 C67 Fe1 69.5(5) . . ?
C66 C67 H67 125.7 . . ?
C68 C67 Fe1 70.4(5) . . ?
C68 C67 C66 108.7(8) . . ?
C68 C67 H67 125.7 . . ?
Fe1 C68 H68 126.0 . . ?
C67 C68 Fe1 69.7(5) . . ?
C67 C68 H68 125.9 . . ?
C67 C68 C69 108.2(7) . . ?
C69 C68 Fe1 70.0(5) . . ?
C69 C68 H68 125.9 . . ?
Fe1 C69 H69 125.7 . . ?
C68 C69 Fe1 69.6(5) . . ?
C68 C69 H69 126.1 . . ?
C70 C69 Fe1 70.2(5) . . ?
C70 C69 C68 107.9(8) . . ?
C70 C69 H69 126.1 . . ?
Fe1 C70 H70 126.9 . . ?
C66 C70 Fe1 69.1(4) . . ?
C66 C70 H70 125.4 . . ?
C69 C70 Fe1 70.1(4) . . ?
C69 C70 C66 109.1(7) . . ?
C69 C70 H70 125.4 . . ?
H81A C81 H81B 108.2 . . ?
Cl82 C81 H81A 109.8 . . ?
Cl82 C81 H81B 109.8 . . ?
Cl83 C81 H81A 109.8 . . ?
Cl83 C81 H81B 109.8 . . ?
Cl83 C81 Cl82 109.5(7) . . ?
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
Cl1 Pd1 2.334(2) . ?
Fe1 C61 2.052(8) . ?
Fe1 C62 2.033(7) . ?
Fe1 C63 2.037(8) . ?
Fe1 C64 2.032(9) . ?
Fe1 C65 2.038(9) . ?
Fe1 C66 2.040(7) . ?
Fe1 C67 2.039(8) . ?
Fe1 C68 2.048(8) . ?
Fe1 C69 2.052(8) . ?
Fe1 C70 2.054(7) . ?
P1 Pd1 2.361(2) 2_666 ?
P1 C21 1.822(7) . ?
P1 C31 1.830(8) . ?
P1 C61 1.779(8) . ?
Pd1 P1 2.361(2) 2_666 ?
Pd1 P2 2.3170(19) . ?
Pd1 C11 2.015(8) . ?
P2 C41 1.818(9) . ?
P2 C51 1.816(8) . ?
P2 C66 1.801(8) . ?
C11 C12 1.396(12) . ?
C11 C16 1.348(11) . ?
C12 F12 1.343(10) . ?
C12 C13 1.376(12) . ?
C13 Cl13 1.715(10) . ?
C13 C14 1.355(13) . ?
C14 F14 1.358(10) . ?
C14 C15 1.383(14) . ?
C15 Cl15 1.704(9) . ?
C15 C16 1.409(13) . ?
C16 F16 1.360(10) . ?
C21 C22 1.376(10) . ?
C21 C26 1.371(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(11) . ?
C26 H26 0.9300 . ?
C31 C32 1.397(9) . ?
C31 C36 1.385(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.347(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(11) . ?
C36 H36 0.9300 . ?
C41 C42 1.387(11) . ?
C41 C46 1.379(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.325(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(12) . ?
C46 H46 0.9300 . ?
C51 C52 1.387(9) . ?
C51 C56 1.385(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.379(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.349(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.366(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.390(12) . ?
C56 H56 0.9300 . ?
C61 C62 1.463(10) . ?
C61 C65 1.426(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.400(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.394(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.389(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.431(9) . ?
C66 C70 1.424(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.395(11) . ?
C68 H68 0.9300 . ?
C68 C69 1.416(11) . ?
C69 H69 0.9300 . ?
C69 C70 1.394(10) . ?
C70 H70 0.9300 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 Cl82 1.754(13) . ?
C81 Cl83 1.731(11) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.0000 2.0000 -15.0000 0.0350 0.0153 0.9934
-13.0000 -1.0000 15.0000 0.0104 0.0233 -0.9783
-3.0000 -8.0000 -11.0000 -0.2554 -0.9988 0.0130
5.0000 8.0000 8.0000 0.2513 0.9556 0.1522
15.0000 -15.0000 3.0000 -0.8762 0.3380 0.3858
-15.0000 15.0000 -3.0000 0.8762 -0.3380 -0.3858
