#------------------------------------------------------------------------------
#$Date: 2019-11-26 17:04:08 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/95/4089568.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_4089568
loop_
_publ_author_name
'Gramigna, Kathryn M.'
'Oria, Jeremy V.'
'Mandell, Chelsea L.'
'Tiedemann, Margaret A.'
'Dougherty, William G.'
'Piro, Nicholas A.'
'Kassel, W. Scott'
'Chan, Benny C.'
'Diaconescu, Paula L.'
'Nataro, Chip'
_publ_section_title
;
 Palladium(II) and Platinum(II) Compounds of
 1,1′-Bis(phosphino)metallocene (M = Fe, Ru) Ligands with
 Metal--Metal Interactions
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5966
_journal_paper_doi               10.1021/om400494t
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C134 H84 B2 Cl4 F48 Fe2 P4 Pd2'
_chemical_formula_weight         3217.81
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                64.5900(10)
_cell_angle_beta                 78.8830(10)
_cell_angle_gamma                81.4070(10)
_cell_formula_units_Z            1
_cell_length_a                   14.6916(4)
_cell_length_b                   14.7206(4)
_cell_length_c                   16.7870(4)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.43
_cell_volume                     3208.64(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.502
_diffrn_reflns_theta_min         1.357
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         17806
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0374
_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)+(0.0289P)²+2.5256P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13918
_reflns_number_total             17806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om400494t_si_001.cif
_cod_data_source_block           '[Pd2(dppf)2(u-Cl)2]'
_cod_database_code               4089568
_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   0.864
_shelx_estimated_absorpt_t_max   0.929
_shelxl_version_number           2013-2
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
Fe1 Fe 0.42595(2) 0.04771(2) 0.14340(2) 0.01318(6) Uani 1 1 d . . . . .
Pd1 Pd 0.45631(2) 0.01849(2) 0.40213(2) 0.01532(4) Uani 1 1 d . . . . .
Cl1 Cl 0.54061(5) 0.10792(4) 0.45019(4) 0.03322(15) Uani 1 1 d . . . . .
P1 P 0.44944(4) 0.16103(4) 0.27512(3) 0.01395(10) Uani 1 1 d . . . . .
P2 P 0.38253(4) -0.08077(4) 0.36643(3) 0.01300(10) Uani 1 1 d . . . . .
C1 C 0.42012(14) 0.16627(14) 0.17447(13) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.32962(14) 0.15442(14) 0.16076(14) 0.0163(4) Uani 1 1 d . . . . .
H2A H 0.2720 0.1419 0.2056 0.020 Uiso 1 1 calc R U . . .
C3 C 0.33678(15) 0.16523(15) 0.07150(14) 0.0187(4) Uani 1 1 d . . . . .
H3A H 0.2853 0.1587 0.0435 0.022 Uiso 1 1 calc R U . . .
C4 C 0.42941(15) 0.18343(15) 0.03002(14) 0.0191(4) Uani 1 1 d . . . . .
H4A H 0.4546 0.1914 -0.0322 0.023 Uiso 1 1 calc R U . . .
C5 C 0.48163(15) 0.18446(14) 0.09238(13) 0.0170(4) Uani 1 1 d . . . . .
H5A H 0.5493 0.1956 0.0812 0.020 Uiso 1 1 calc R U . . .
C6 C 0.42104(14) -0.07752(14) 0.25740(13) 0.0141(4) Uani 1 1 d . . . . .
C7 C 0.36654(15) -0.08636(14) 0.19865(13) 0.0165(4) Uani 1 1 d . . . . .
H7A H 0.2984 -0.0955 0.2112 0.020 Uiso 1 1 calc R U . . .
C8 C 0.42702(15) -0.07943(15) 0.11952(14) 0.0185(4) Uani 1 1 d . . . . .
H8A H 0.4081 -0.0805 0.0658 0.022 Uiso 1 1 calc R U . . .
C9 C 0.51815(15) -0.06707(15) 0.12826(14) 0.0183(4) Uani 1 1 d . . . . .
H9A H 0.5742 -0.0580 0.0818 0.022 Uiso 1 1 calc R U . . .
C10 C 0.51534(14) -0.06560(14) 0.21278(13) 0.0162(4) Uani 1 1 d . . . . .
H10A H 0.5693 -0.0578 0.2370 0.019 Uiso 1 1 calc R U . . .
C11 C 0.33448(19) 0.24335(16) 0.38544(16) 0.0289(5) Uani 1 1 d . . . . .
H11A H 0.3599 0.1896 0.4339 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2668(2) 0.31303(18) 0.40108(17) 0.0352(6) Uani 1 1 d . . . . .
H12A H 0.2463 0.3070 0.4603 0.042 Uiso 1 1 calc R U . . .
C13 C 0.22941(17) 0.39089(17) 0.33105(18) 0.0307(6) Uani 1 1 d . . . . .
H13A H 0.1820 0.4372 0.3422 0.037 Uiso 1 1 calc R U . . .
C14 C 0.26064(18) 0.40158(17) 0.24521(17) 0.0298(5) Uani 1 1 d . . . . .
H14A H 0.2360 0.4564 0.1970 0.036 Uiso 1 1 calc R U . . .
C15 C 0.32788(17) 0.33275(16) 0.22861(15) 0.0239(5) Uani 1 1 d . . . . .
H15A H 0.3489 0.3403 0.1691 0.029 Uiso 1 1 calc R U . . .
C16 C 0.36483(15) 0.25244(14) 0.29895(14) 0.0168(4) Uani 1 1 d . . . . .
C17 C 0.64056(17) 0.14990(18) 0.22694(19) 0.0317(6) Uani 1 1 d . . . . .
H17A H 0.6328 0.0845 0.2323 0.038 Uiso 1 1 calc R U . . .
C18 C 0.72869(18) 0.1841(2) 0.2039(2) 0.0401(7) Uani 1 1 d . . . . .
H18A H 0.7812 0.1426 0.1929 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7401(2) 0.2785(2) 0.19691(19) 0.0399(7) Uani 1 1 d . . . . .
H19A H 0.8006 0.3020 0.1815 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6641(2) 0.3390(2) 0.21223(18) 0.0356(6) Uani 1 1 d . . . . .
H20A H 0.6724 0.4042 0.2070 0.043 Uiso 1 1 calc R U . . .
C21 C 0.57527(18) 0.30539(17) 0.23533(16) 0.0275(5) Uani 1 1 d . . . . .
H21A H 0.5231 0.3473 0.2463 0.033 Uiso 1 1 calc R U . . .
C22 C 0.56314(15) 0.21044(15) 0.24235(14) 0.0182(4) Uani 1 1 d . . . . .
C23 C 0.21528(17) 0.02512(17) 0.39465(16) 0.0266(5) Uani 1 1 d . . . . .
H23A H 0.2523 0.0702 0.3988 0.032 Uiso 1 1 calc R U . . .
C24 C 0.11911(19) 0.0420(2) 0.40416(19) 0.0393(7) Uani 1 1 d . . . . .
H24A H 0.0904 0.0993 0.4140 0.047 Uiso 1 1 calc R U . . .
C25 C 0.06507(18) -0.0241(2) 0.39943(18) 0.0407(7) Uani 1 1 d . . . . .
H25A H -0.0007 -0.0120 0.4057 0.049 Uiso 1 1 calc R U . . .
C26 C 0.10634(17) -0.1077(2) 0.38561(17) 0.0352(6) Uani 1 1 d . . . . .
H26A H 0.0688 -0.1534 0.3831 0.042 Uiso 1 1 calc R U . . .
C27 C 0.20207(16) -0.12537(18) 0.37538(15) 0.0251(5) Uani 1 1 d . . . . .
H27A H 0.2302 -0.1830 0.3659 0.030 Uiso 1 1 calc R U . . .
C28 C 0.25739(15) -0.05804(16) 0.37903(13) 0.0184(4) Uani 1 1 d . . . . .
C29 C 0.34444(17) -0.25974(16) 0.51857(14) 0.0233(5) Uani 1 1 d . . . . .
H29A H 0.2872 -0.2254 0.5311 0.028 Uiso 1 1 calc R U . . .
C30 C 0.36735(19) -0.35785(18) 0.57721(16) 0.0322(6) Uani 1 1 d . . . . .
H30A H 0.3249 -0.3912 0.6290 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4510(2) -0.40659(17) 0.56056(17) 0.0362(6) Uani 1 1 d . . . . .
H31A H 0.4668 -0.4731 0.6017 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5122(2) -0.35977(18) 0.48457(18) 0.0381(7) Uani 1 1 d . . . . .
H32A H 0.5699 -0.3940 0.4734 0.046 Uiso 1 1 calc R U . . .
C33 C 0.48932(17) -0.26252(16) 0.42439(16) 0.0271(5) Uani 1 1 d . . . . .
H33A H 0.5311 -0.2307 0.3716 0.032 Uiso 1 1 calc R U . . .
C34 C 0.40552(15) -0.21174(14) 0.44128(13) 0.0163(4) Uani 1 1 d . . . . .
B1 B 0.05140(16) 0.67726(16) 0.18048(15) 0.0144(4) Uani 1 1 d . . . . .
C35 C 0.05371(14) 0.57171(14) 0.16863(14) 0.0156(4) Uani 1 1 d . . . . .
C36 C 0.09749(14) 0.55641(15) 0.09287(14) 0.0174(4) Uani 1 1 d . . . . .
H36A H 0.1263 0.6107 0.0434 0.021 Uiso 1 1 calc R U . . .
C37 C 0.09995(15) 0.46336(15) 0.08816(14) 0.0191(4) Uani 1 1 d . . . . .
C38 C 0.05754(16) 0.38275(16) 0.15856(15) 0.0222(5) Uani 1 1 d . . . . .
H38A H 0.0584 0.3199 0.1551 0.027 Uiso 1 1 calc R U . . .
C39 C 0.01399(15) 0.39624(15) 0.23388(15) 0.0202(4) Uani 1 1 d . . . . .
C40 C 0.01348(14) 0.48806(15) 0.23889(14) 0.0183(4) Uani 1 1 d . . . . .
H40A H -0.0154 0.4944 0.2922 0.022 Uiso 1 1 calc R U . . .
C41 C 0.15080(17) 0.44848(17) 0.00818(16) 0.0261(5) Uani 1 1 d . . . . .
F1 F 0.1039(7) 0.3942(9) -0.0140(7) 0.0446(17) Uani 0.57(2) 1 d D U P A 1
F2 F 0.1689(9) 0.5309(5) -0.0629(6) 0.047(2) Uani 0.57(2) 1 d D U P A 1
F3 F 0.2340(6) 0.3956(10) 0.0259(6) 0.055(2) Uani 0.57(2) 1 d D U P A 1
F1' F 0.1303(12) 0.3691(9) -0.0011(10) 0.048(3) Uani 0.43(2) 1 d D U P A 2
F2' F 0.1319(10) 0.5293(8) -0.0684(7) 0.044(2) Uani 0.43(2) 1 d D U P A 2
F3' F 0.2414(6) 0.4420(15) 0.0014(9) 0.053(3) Uani 0.43(2) 1 d D U P A 2
C42 C -0.03440(18) 0.31271(16) 0.31159(16) 0.0286(5) Uani 1 1 d . . . . .
F4 F 0.00509(13) 0.28315(11) 0.38550(10) 0.0462(4) Uani 1 1 d . . . . .
F5 F -0.03452(13) 0.23027(10) 0.29743(11) 0.0461(4) Uani 1 1 d . . . . .
F6 F -0.12328(11) 0.34014(12) 0.33320(12) 0.0510(5) Uani 1 1 d . . . . .
C43 C -0.05342(14) 0.70453(14) 0.22427(13) 0.0160(4) Uani 1 1 d . . . . .
C44 C -0.06990(15) 0.76930(14) 0.26746(14) 0.0183(4) Uani 1 1 d . . . . .
H44A H -0.0185 0.7967 0.2738 0.022 Uiso 1 1 calc R U . . .
C45 C -0.15924(16) 0.79506(15) 0.30164(15) 0.0220(5) Uani 1 1 d . . . . .
C46 C -0.23602(15) 0.75866(16) 0.29183(16) 0.0241(5) Uani 1 1 d . . . . .
H46A H -0.2970 0.7755 0.3155 0.029 Uiso 1 1 calc R U . . .
C47 C -0.22167(15) 0.69698(15) 0.24658(15) 0.0215(5) Uani 1 1 d . . . . .
C48 C -0.13280(14) 0.67034(14) 0.21376(14) 0.0171(4) Uani 1 1 d . . . . .
H48A H -0.1253 0.6277 0.1832 0.021 Uiso 1 1 calc R U . . .
C49 C -0.17095(18) 0.86249(18) 0.34981(18) 0.0319(6) Uani 1 1 d . . . . .
F7 F -0.25901(11) 0.87767(14) 0.38291(12) 0.0506(5) Uani 1 1 d . . . . .
F8 F -0.13886(16) 0.95275(12) 0.29829(12) 0.0664(6) Uani 1 1 d . . . . .
F9 F -0.12394(12) 0.82551(13) 0.41937(11) 0.0465(4) Uani 1 1 d . . . . .
C50 C -0.30324(16) 0.66049(18) 0.23097(18) 0.0290(5) Uani 1 1 d . . . . .
F10 F -0.34145(19) 0.72670(17) 0.1621(2) 0.0739(10) Uani 0.887(3) 1 d D . P B 1
F11 F -0.28424(13) 0.57550(18) 0.2205(2) 0.0644(8) Uani 0.887(3) 1 d D . P B 1
F12 F -0.37125(16) 0.6378(2) 0.30129(16) 0.0717(9) Uani 0.887(3) 1 d D . P B 1
F10' F -0.3717(15) 0.7276(14) 0.2163(15) 0.0739(10) Uani 0.113(3) 1 d D . P B 2
F11' F -0.2854(11) 0.6381(15) 0.1570(15) 0.0644(8) Uani 0.113(3) 1 d D . P B 2
F12' F -0.3379(13) 0.5875(18) 0.2898(13) 0.0717(9) Uani 0.113(3) 1 d D . P B 2
C51 C 0.06979(14) 0.77467(14) 0.08436(13) 0.0147(4) Uani 1 1 d . . . . .
C52 C 0.13139(14) 0.84746(14) 0.06492(14) 0.0157(4) Uani 1 1 d . . . . .
H52A H 0.1698 0.8383 0.1077 0.019 Uiso 1 1 calc R U . . .
C53 C 0.13838(14) 0.93319(15) -0.01534(14) 0.0170(4) Uani 1 1 d . . . . .
C54 C 0.08254(14) 0.95121(15) -0.07894(14) 0.0178(4) Uani 1 1 d . . . . .
H54A H 0.0865 1.0104 -0.1330 0.021 Uiso 1 1 calc R U . . .
C55 C 0.02044(14) 0.87997(15) -0.06134(14) 0.0163(4) Uani 1 1 d . . . . .
C56 C 0.01525(14) 0.79351(15) 0.01792(14) 0.0162(4) Uani 1 1 d . . . . .
H56A H -0.0267 0.7454 0.0275 0.019 Uiso 1 1 calc R U . . .
C57 C 0.21058(16) 1.00468(17) -0.03764(16) 0.0258(5) Uani 1 1 d . . . . .
F13 F 0.24782(13) 0.99381(13) 0.03219(12) 0.0606(6) Uani 1 1 d . . . . .
F14 F 0.17862(11) 1.10116(11) -0.07167(13) 0.0507(5) Uani 1 1 d . . . . .
F15 F 0.27946(13) 0.99594(17) -0.09746(17) 0.0850(8) Uani 1 1 d . . . . .
C58 C -0.03726(16) 0.89745(16) -0.13179(15) 0.0231(5) Uani 1 1 d . . . . .
F16 F -0.07246(12) 0.99312(11) -0.16842(11) 0.0441(4) Uani 1 1 d . . . . .
F17 F -0.10899(10) 0.83960(12) -0.10175(10) 0.0392(4) Uani 1 1 d . . . . .
F18 F 0.01196(11) 0.87797(13) -0.19875(10) 0.0441(4) Uani 1 1 d . . . . .
C59 C 0.10587(15) 0.62224(15) 0.33866(14) 0.0172(4) Uani 1 1 d . . . . .
H59A H 0.0421 0.6182 0.3638 0.021 Uiso 1 1 calc R U . . .
C60 C 0.17281(16) 0.59486(16) 0.39520(14) 0.0204(4) Uani 1 1 d . . . . .
C61 C 0.26655(16) 0.60181(16) 0.36149(15) 0.0229(5) Uani 1 1 d . . . . .
H61A H 0.3121 0.5857 0.3997 0.027 Uiso 1 1 calc R U . . .
C62 C 0.29190(15) 0.63311(15) 0.26990(15) 0.0191(4) Uani 1 1 d . . . . .
C63 C 0.22482(14) 0.65809(14) 0.21405(14) 0.0166(4) Uani 1 1 d . . . . .
H63A H 0.2444 0.6776 0.1520 0.020 Uiso 1 1 calc R U . . .
C64 C 0.12933(14) 0.65554(14) 0.24608(14) 0.0156(4) Uani 1 1 d . . . . .
C65 C 0.14391(19) 0.5515(2) 0.49391(17) 0.0326(6) Uani 1 1 d . . . . .
F19 F 0.06011(15) 0.5886(2) 0.51926(13) 0.0598(7) Uani 0.899(3) 1 d D . P C 1
F20 F 0.13127(18) 0.45171(15) 0.52637(12) 0.0606(7) Uani 0.899(3) 1 d D . P C 1
F21 F 0.20367(18) 0.5575(3) 0.53928(13) 0.0789(11) Uani 0.899(3) 1 d D . P C 1
F19' F 0.0710(15) 0.5377(18) 0.5179(14) 0.0598(7) Uani 0.101(3) 1 d D . P C 2
F20' F 0.2018(16) 0.4798(14) 0.5333(12) 0.0606(7) Uani 0.101(3) 1 d D . P C 2
F21' F 0.1618(16) 0.6308(19) 0.5172(13) 0.0789(11) Uani 0.101(3) 1 d D . P C 2
C66 C 0.39322(16) 0.63447(17) 0.23330(17) 0.0266(5) Uani 1 1 d . . . . .
F22 F 0.40998(9) 0.69702(11) 0.14696(10) 0.0351(3) Uani 1 1 d . . . . .
F23 F 0.44273(10) 0.66333(14) 0.27634(12) 0.0459(4) Uani 1 1 d . . . . .
F24 F 0.43151(10) 0.54332(11) 0.23962(12) 0.0435(4) Uani 1 1 d . . . . .
C67 C 0.5095(3) 0.4652(3) 0.9777(2) 0.0655(10) Uani 1 1 d . . . . .
H67A H 0.4998 0.5023 0.9146 0.079 Uiso 1 1 calc R U . . .
H67B H 0.4661 0.4110 1.0071 0.079 Uiso 1 1 calc R U . . .
Cl2 Cl 0.62654(8) 0.41157(7) 0.98376(6) 0.0662(3) 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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
C6 Fe1 C1 107.69(8) . .
C6 Fe1 C2 109.05(8) . .
C1 Fe1 C2 41.73(8) . .
C6 Fe1 C10 41.74(8) . .
C1 Fe1 C10 110.63(8) . .
C2 Fe1 C10 139.65(8) . .
C6 Fe1 C7 41.75(8) . .
C1 Fe1 C7 135.83(8) . .
C2 Fe1 C7 108.40(8) . .
C10 Fe1 C7 69.57(8) . .
C6 Fe1 C5 137.11(8) . .
C1 Fe1 C5 41.42(8) . .
C2 Fe1 C5 69.23(8) . .
C10 Fe1 C5 111.17(8) . .
C7 Fe1 C5 177.23(9) . .
C6 Fe1 C8 69.01(8) . .
C1 Fe1 C8 176.24(8) . .
C2 Fe1 C8 136.90(9) . .
C10 Fe1 C8 68.30(8) . .
C7 Fe1 C8 40.45(8) . .
C5 Fe1 C8 142.30(8) . .
C6 Fe1 C9 68.99(8) . .
C1 Fe1 C9 141.16(9) . .
C2 Fe1 C9 176.62(8) . .
C10 Fe1 C9 40.46(8) . .
C7 Fe1 C9 68.26(8) . .
C5 Fe1 C9 114.12(8) . .
C8 Fe1 C9 40.06(8) . .
C6 Fe1 C3 139.24(8) . .
C1 Fe1 C3 68.80(8) . .
C2 Fe1 C3 40.49(8) . .
C10 Fe1 C3 178.89(9) . .
C7 Fe1 C3 111.52(8) . .
C5 Fe1 C3 67.75(8) . .
C8 Fe1 C3 112.34(8) . .
C9 Fe1 C3 139.50(8) . .
C6 Fe1 C4 176.18(8) . .
C1 Fe1 C4 68.51(8) . .
C2 Fe1 C4 67.94(8) . .
C10 Fe1 C4 139.31(8) . .
C7 Fe1 C4 140.83(8) . .
C5 Fe1 C4 40.12(8) . .
C8 Fe1 C4 114.76(8) . .
C9 Fe1 C4 114.14(8) . .
C3 Fe1 C4 39.67(8) . .
P1 Pd1 P2 98.299(19) . .
P1 Pd1 Cl1 168.25(2) . 2_656
P2 Pd1 Cl1 91.312(19) . 2_656
P1 Pd1 Cl1 87.003(19) . .
P2 Pd1 Cl1 174.308(19) . .
Cl1 Pd1 Cl1 83.676(19) 2_656 .
Pd1 Cl1 Pd1 96.323(19) 2_656 .
C1 P1 C16 102.97(9) . .
C1 P1 C22 104.37(10) . .
C16 P1 C22 108.62(10) . .
C1 P1 Pd1 124.34(7) . .
C16 P1 Pd1 108.71(7) . .
C22 P1 Pd1 107.07(7) . .
C6 P2 C28 107.69(10) . .
C6 P2 C34 104.30(9) . .
C28 P2 C34 105.55(10) . .
C6 P2 Pd1 115.29(7) . .
C28 P2 Pd1 114.11(7) . .
C34 P2 Pd1 109.02(7) . .
C5 C1 C2 107.38(17) . .
C5 C1 P1 126.61(16) . .
C2 C1 P1 126.00(15) . .
C5 C1 Fe1 70.69(11) . .
C2 C1 Fe1 69.87(11) . .
P1 C1 Fe1 125.42(10) . .
C3 C2 C1 107.60(18) . .
C3 C2 Fe1 71.43(12) . .
C1 C2 Fe1 68.40(11) . .
C3 C2 H2A 126.2 . .
C1 C2 H2A 126.2 . .
Fe1 C2 H2A 126.2 . .
C4 C3 C2 108.56(19) . .
C4 C3 Fe1 70.53(12) . .
C2 C3 Fe1 68.08(11) . .
C4 C3 H3A 125.7 . .
C2 C3 H3A 125.7 . .
Fe1 C3 H3A 125.7 . .
C3 C4 C5 108.66(18) . .
C3 C4 Fe1 69.80(11) . .
C5 C4 Fe1 68.57(11) . .
C3 C4 H4A 125.6 . .
C5 C4 H4A 125.6 . .
Fe1 C4 H4A 125.6 . .
C4 C5 C1 107.80(18) . .
C4 C5 Fe1 71.31(12) . .
C1 C5 Fe1 67.89(11) . .
C4 C5 H5A 126.1 . .
C1 C5 H5A 126.1 . .
Fe1 C5 H5A 126.1 . .
C10 C6 C7 107.44(17) . .
C10 C6 P2 124.63(15) . .
C7 C6 P2 127.93(15) . .
C10 C6 Fe1 70.11(11) . .
C7 C6 Fe1 70.26(11) . .
P2 C6 Fe1 125.12(10) . .
C8 C7 C6 107.71(18) . .
C8 C7 Fe1 71.13(12) . .
C6 C7 Fe1 67.99(11) . .
C8 C7 H7A 126.1 . .
C6 C7 H7A 126.1 . .
Fe1 C7 H7A 126.1 . .
C9 C8 C7 108.56(18) . .
C9 C8 Fe1 70.06(12) . .
C7 C8 Fe1 68.42(11) . .
C9 C8 H8A 125.7 . .
C7 C8 H8A 125.7 . .
Fe1 C8 H8A 125.7 . .
C8 C9 C10 108.40(18) . .
C8 C9 Fe1 69.88(12) . .
C10 C9 Fe1 68.16(11) . .
C8 C9 H9A 125.8 . .
C10 C9 H9A 125.8 . .
Fe1 C9 H9A 125.8 . .
C9 C10 C6 107.89(18) . .
C9 C10 Fe1 71.38(12) . .
C6 C10 Fe1 68.15(11) . .
C9 C10 H10A 126.1 . .
C6 C10 H10A 126.1 . .
Fe1 C10 H10A 126.1 . .
C16 C11 C12 119.9(2) . .
C16 C11 H11A 120.1 . .
C12 C11 H11A 120.1 . .
C13 C12 C11 120.3(2) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C14 C13 C12 120.1(2) . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C15 120.3(2) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C14 C15 C16 120.2(2) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C11 C16 C15 119.2(2) . .
C11 C16 P1 121.73(16) . .
C15 C16 P1 119.04(17) . .
C18 C17 C22 120.6(2) . .
C18 C17 H17A 119.7 . .
C22 C17 H17A 119.7 . .
C19 C18 C17 119.8(3) . .
C19 C18 H18A 120.1 . .
C17 C18 H18A 120.1 . .
C20 C19 C18 120.2(2) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C19 C20 C21 120.5(2) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
C22 C21 C20 119.7(2) . .
C22 C21 H21A 120.2 . .
C20 C21 H21A 120.2 . .
C21 C22 C17 119.3(2) . .
C21 C22 P1 121.76(18) . .
C17 C22 P1 118.94(16) . .
C24 C23 C28 119.8(2) . .
C24 C23 H23A 120.1 . .
C28 C23 H23A 120.1 . .
C25 C24 C23 120.3(3) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C26 C25 C24 120.2(2) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C25 C26 C27 120.4(3) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C26 C27 C28 119.8(2) . .
C26 C27 H27A 120.1 . .
C28 C27 H27A 120.1 . .
C23 C28 C27 119.6(2) . .
C23 C28 P2 120.23(18) . .
C27 C28 P2 120.18(17) . .
C30 C29 C34 119.9(2) . .
C30 C29 H29A 120.0 . .
C34 C29 H29A 120.0 . .
C31 C30 C29 120.2(2) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C30 C31 C32 120.4(2) . .
C30 C31 H31A 119.8 . .
C32 C31 H31A 119.8 . .
C31 C32 C33 120.0(2) . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C34 C33 C32 120.1(2) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C33 C34 C29 119.32(19) . .
C33 C34 P2 118.92(16) . .
C29 C34 P2 121.57(16) . .
C51 B1 C64 113.91(17) . .
C51 B1 C35 112.24(17) . .
C64 B1 C35 104.89(15) . .
C51 B1 C43 103.90(15) . .
C64 B1 C43 112.07(17) . .
C35 B1 C43 109.96(16) . .
C40 C35 C36 115.71(19) . .
C40 C35 B1 119.67(18) . .
C36 C35 B1 124.56(18) . .
C37 C36 C35 121.82(19) . .
C37 C36 H36A 119.1 . .
C35 C36 H36A 119.1 . .
C38 C37 C36 120.8(2) . .
C38 C37 C41 118.88(19) . .
C36 C37 C41 120.34(19) . .
C39 C38 C37 118.3(2) . .
C39 C38 H38A 120.8 . .
C37 C38 H38A 120.8 . .
C38 C39 C40 120.6(2) . .
C38 C39 C42 120.95(19) . .
C40 C39 C42 118.4(2) . .
C39 C40 C35 122.7(2) . .
C39 C40 H40A 118.6 . .
C35 C40 H40A 118.6 . .
F3' C41 F1' 105.7(6) . .
F2 C41 F1 107.1(6) . .
F2 C41 F3 106.3(4) . .
F1 C41 F3 106.1(4) . .
F3' C41 F2' 103.8(5) . .
F1' C41 F2' 104.8(7) . .
F2 C41 C37 115.4(4) . .
F3' C41 C37 114.8(5) . .
F1' C41 C37 115.9(6) . .
F1 C41 C37 111.1(5) . .
F3 C41 C37 110.4(4) . .
F2' C41 C37 110.7(5) . .
F5 C42 F6 106.6(2) . .
F5 C42 F4 106.28(19) . .
F6 C42 F4 105.8(2) . .
F5 C42 C39 113.3(2) . .
F6 C42 C39 112.26(19) . .
F4 C42 C39 112.1(2) . .
C44 C43 C48 115.89(19) . .
C44 C43 B1 122.40(18) . .
C48 C43 B1 121.51(18) . .
C45 C44 C43 122.2(2) . .
C45 C44 H44A 118.9 . .
C43 C44 H44A 118.9 . .
C46 C45 C44 120.6(2) . .
C46 C45 C49 120.4(2) . .
C44 C45 C49 119.0(2) . .
C45 C46 C47 118.2(2) . .
C45 C46 H46A 120.9 . .
C47 C46 H46A 120.9 . .
C48 C47 C46 121.1(2) . .
C48 C47 C50 119.3(2) . .
C46 C47 C50 119.6(2) . .
C47 C48 C43 121.9(2) . .
C47 C48 H48A 119.0 . .
C43 C48 H48A 119.0 . .
F7 C49 F8 107.5(2) . .
F7 C49 F9 105.4(2) . .
F8 C49 F9 104.6(2) . .
F7 C49 C45 113.3(2) . .
F8 C49 C45 112.6(2) . .
F9 C49 C45 112.83(19) . .
F12' C50 F10' 102.8(13) . .
F10 C50 F11 107.6(3) . .
F10 C50 F12 106.2(2) . .
F11 C50 F12 103.3(2) . .
F12' C50 F11' 104.6(12) . .
F10' C50 F11' 104.9(12) . .
F12' C50 C47 118.3(10) . .
F10' C50 C47 111.4(9) . .
F10 C50 C47 113.3(2) . .
F11 C50 C47 113.8(2) . .
F12 C50 C47 111.9(2) . .
F11' C50 C47 113.5(7) . .
C52 C51 C56 115.69(18) . .
C52 C51 B1 124.66(18) . .
C56 C51 B1 119.41(18) . .
C53 C52 C51 122.08(19) . .
C53 C52 H52A 119.0 . .
C51 C52 H52A 119.0 . .
C54 C53 C52 121.19(19) . .
C54 C53 C57 117.87(19) . .
C52 C53 C57 120.82(19) . .
C53 C54 C55 117.96(19) . .
C53 C54 H54A 121.0 . .
C55 C54 H54A 121.0 . .
C56 C55 C54 120.60(19) . .
C56 C55 C58 121.41(19) . .
C54 C55 C58 117.94(18) . .
C55 C56 C51 122.44(19) . .
C55 C56 H56A 118.8 . .
C51 C56 H56A 118.8 . .
F15 C57 F13 107.0(2) . .
F15 C57 F14 105.3(2) . .
F13 C57 F14 104.4(2) . .
F15 C57 C53 112.3(2) . .
F13 C57 C53 113.56(19) . .
F14 C57 C53 113.58(19) . .
F18 C58 F17 105.81(19) . .
F18 C58 F16 105.96(19) . .
F17 C58 F16 106.78(19) . .
F18 C58 C55 112.02(19) . .
F17 C58 C55 113.28(18) . .
F16 C58 C55 112.45(18) . .
C60 C59 C64 122.4(2) . .
C60 C59 H59A 118.8 . .
C64 C59 H59A 118.8 . .
C61 C60 C59 120.9(2) . .
C61 C60 C65 119.2(2) . .
C59 C60 C65 119.8(2) . .
C60 C61 C62 117.9(2) . .
C60 C61 H61A 121.1 . .
C62 C61 H61A 121.1 . .
C63 C62 C61 120.8(2) . .
C63 C62 C66 120.7(2) . .
C61 C62 C66 118.4(2) . .
C62 C63 C64 122.4(2) . .
C62 C63 H63A 118.8 . .
C64 C63 H63A 118.8 . .
C59 C64 C63 115.56(19) . .
C59 C64 B1 122.32(18) . .
C63 C64 B1 121.74(18) . .
F19' C65 F20' 115.6(14) . .
F21 C65 F19 109.0(3) . .
F21 C65 F20 105.3(2) . .
F19 C65 F20 101.8(2) . .
F19' C65 F21' 106.6(14) . .
F20' C65 F21' 102.2(13) . .
F19' C65 C60 117.0(11) . .
F20' C65 C60 110.9(8) . .
F21 C65 C60 114.8(2) . .
F19 C65 C60 113.7(2) . .
F20 C65 C60 111.1(2) . .
F21' C65 C60 102.4(8) . .
F23 C66 F22 106.50(19) . .
F23 C66 F24 106.08(19) . .
F22 C66 F24 106.1(2) . .
F23 C66 C62 112.3(2) . .
F22 C66 C62 112.92(19) . .
F24 C66 C62 112.44(19) . .
C67 C67 Cl2 109.6(4) 2_667 .
C67 C67 H67A 109.7 2_667 .
Cl2 C67 H67A 109.7 . .
C67 C67 H67B 109.7 2_667 .
Cl2 C67 H67B 109.7 . .
H67A C67 H67B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C6 2.0062(19) .
Fe1 C1 2.0112(19) .
Fe1 C2 2.031(2) .
Fe1 C10 2.033(2) .
Fe1 C7 2.037(2) .
Fe1 C5 2.049(2) .
Fe1 C8 2.073(2) .
Fe1 C9 2.075(2) .
Fe1 C3 2.075(2) .
Fe1 C4 2.085(2) .
Pd1 P1 2.2670(5) .
Pd1 P2 2.2681(5) .
Pd1 Cl1 2.3812(5) 2_656
Pd1 Cl1 2.3879(6) .
Cl1 Pd1 2.3812(5) 2_656
P1 C1 1.790(2) .
P1 C16 1.813(2) .
P1 C22 1.813(2) .
P2 C6 1.791(2) .
P2 C28 1.807(2) .
P2 C34 1.8166(19) .
C1 C5 1.436(3) .
C1 C2 1.440(3) .
C2 C3 1.422(3) .
C2 H2A 1.0000 .
C3 C4 1.411(3) .
C3 H3A 1.0000 .
C4 C5 1.418(3) .
C4 H4A 1.0000 .
C5 H5A 1.0000 .
C6 C10 1.439(3) .
C6 C7 1.441(3) .
C7 C8 1.421(3) .
C7 H7A 1.0000 .
C8 C9 1.421(3) .
C8 H8A 1.0000 .
C9 C10 1.421(3) .
C9 H9A 1.0000 .
C10 H10A 1.0000 .
C11 C16 1.388(3) .
C11 C12 1.391(3) .
C11 H11A 0.9500 .
C12 C13 1.379(4) .
C12 H12A 0.9500 .
C13 C14 1.373(4) .
C13 H13A 0.9500 .
C14 C15 1.385(3) .
C14 H14A 0.9500 .
C15 C16 1.394(3) .
C15 H15A 0.9500 .
C17 C18 1.384(3) .
C17 C22 1.392(3) .
C17 H17A 0.9500 .
C18 C19 1.376(4) .
C18 H18A 0.9500 .
C19 C20 1.376(4) .
C19 H19A 0.9500 .
C20 C21 1.390(3) .
C20 H20A 0.9500 .
C21 C22 1.387(3) .
C21 H21A 0.9500 .
C23 C24 1.388(3) .
C23 C28 1.392(3) .
C23 H23A 0.9500 .
C24 C25 1.380(4) .
C24 H24A 0.9500 .
C25 C26 1.380(4) .
C25 H25A 0.9500 .
C26 C27 1.382(3) .
C26 H26A 0.9500 .
C27 C28 1.399(3) .
C27 H27A 0.9500 .
C29 C30 1.389(3) .
C29 C34 1.393(3) .
C29 H29A 0.9500 .
C30 C31 1.370(4) .
C30 H30A 0.9500 .
C31 C32 1.378(4) .
C31 H31A 0.9500 .
C32 C33 1.389(3) .
C32 H32A 0.9500 .
C33 C34 1.388(3) .
C33 H33A 0.9500 .
B1 C51 1.642(3) .
B1 C64 1.643(3) .
B1 C35 1.644(3) .
B1 C43 1.645(3) .
C35 C40 1.400(3) .
C35 C36 1.403(3) .
C36 C37 1.400(3) .
C36 H36A 0.9500 .
C37 C38 1.388(3) .
C37 C41 1.492(3) .
C38 C39 1.383(3) .
C38 H38A 0.9500 .
C39 C40 1.389(3) .
C39 C42 1.499(3) .
C40 H40A 0.9500 .
C41 F2 1.303(8) .
C41 F3' 1.306(9) .
C41 F1' 1.326(12) .
C41 F1 1.330(9) .
C41 F3 1.359(7) .
C41 F2' 1.368(10) .
C42 F5 1.333(3) .
C42 F6 1.336(3) .
C42 F4 1.343(3) .
C43 C44 1.397(3) .
C43 C48 1.405(3) .
C44 C45 1.394(3) .
C44 H44A 0.9500 .
C45 C46 1.384(3) .
C45 C49 1.501(3) .
C46 C47 1.385(3) .
C46 H46A 0.9500 .
C47 C48 1.385(3) .
C47 C50 1.493(3) .
C48 H48A 0.9500 .
C49 F7 1.333(3) .
C49 F8 1.334(3) .
C49 F9 1.338(3) .
C50 F12' 1.203(19) .
C50 F10' 1.28(2) .
C50 F10 1.312(3) .
C50 F11 1.319(3) .
C50 F12 1.345(3) .
C50 F11' 1.386(19) .
C51 C52 1.396(3) .
C51 C56 1.406(3) .
C52 C53 1.394(3) .
C52 H52A 0.9500 .
C53 C54 1.383(3) .
C53 C57 1.488(3) .
C54 C55 1.391(3) .
C54 H54A 0.9500 .
C55 C56 1.390(3) .
C55 C58 1.498(3) .
C56 H56A 0.9500 .
C57 F15 1.315(3) .
C57 F13 1.326(3) .
C57 F14 1.331(3) .
C58 F18 1.330(3) .
C58 F17 1.336(3) .
C58 F16 1.338(2) .
C59 C60 1.394(3) .
C59 C64 1.402(3) .
C59 H59A 0.9500 .
C60 C61 1.385(3) .
C60 C65 1.495(3) .
C61 C62 1.392(3) .
C61 H61A 0.9500 .
C62 C63 1.392(3) .
C62 C66 1.496(3) .
C63 C64 1.402(3) .
C63 H63A 0.9500 .
C65 F19' 1.09(2) .
C65 F20' 1.274(19) .
C65 F21 1.303(3) .
C65 F19 1.339(3) .
C65 F20 1.359(3) .
C65 F21' 1.45(2) .
C66 F23 1.338(3) .
C66 F22 1.339(3) .
C66 F24 1.343(3) .
C67 C67 1.475(7) 2_667
C67 Cl2 1.784(4) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
