data_04src0550
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. Ian Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C28 H48 Cl2 Fe P2 Pd, C H Cl3'
_chemical_formula_sum
 'C29 H49 Cl5 Fe P2 Pd'
_chemical_formula_weight          799.12
 
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'
 '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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    11.5254(9)
_cell_length_b                    14.3958(11)
_cell_length_c                    20.4783(12)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.396(6)
_cell_angle_gamma                 90.00
_cell_volume                      3382.6(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7711
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Shard
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.26
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.569
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1640
_exptl_absorpt_coefficient_mu     1.469
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6507
_exptl_absorpt_correction_T_max   0.8670
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    'graphite'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             33019
_diffrn_reflns_av_R_equivalents   0.0569
_diffrn_reflns_av_sigmaI/netI     0.0638
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          3.13
_diffrn_reflns_theta_max          27.48
_reflns_number_total              7725
_reflns_number_gt                 5708
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0288P)²+1.7588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7725
_refine_ls_number_parameters      392
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.0651
_refine_ls_R_factor_gt            0.0366
_refine_ls_wR_factor_ref          0.0765
_refine_ls_wR_factor_gt           0.0681
_refine_ls_goodness_of_fit_ref    1.013
_refine_ls_restrained_S_all       1.013
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
 
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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.1988(2) 0.70186(17) 0.07512(14) 0.0157(6) Uani 1 1 d . . .
C2 C 0.3220(2) 0.70158(17) 0.07447(14) 0.0141(6) Uani 1 1 d . . .
C3 C 0.3485(3) 0.69355(18) 0.00770(14) 0.0176(6) Uani 1 1 d . . .
H3 H 0.4242 0.6923 -0.0070 0.021 Uiso 1 1 calc R . .
C4 C 0.2416(3) 0.68773(18) -0.03259(15) 0.0193(7) Uani 1 1 d . . .
H4 H 0.2333 0.6809 -0.0789 0.023 Uiso 1 1 calc R . .
C5 C 0.1489(3) 0.69387(18) 0.00864(14) 0.0187(7) Uani 1 1 d . . .
H5 H 0.0681 0.6928 -0.0055 0.022 Uiso 1 1 calc R . .
C6 C 0.2417(3) 0.9316(2) 0.06763(16) 0.0304(8) Uani 1 1 d . . .
H6 H 0.2400 0.9378 0.1137 0.036 Uiso 1 1 calc R . .
C7 C 0.3418(3) 0.9291(2) 0.0345(2) 0.0413(11) Uani 1 1 d . . .
H7 H 0.4201 0.9334 0.0535 0.050 Uiso 1 1 calc R . .
C8 C 0.3042(4) 0.9189(2) -0.0331(2) 0.0548(14) Uani 1 1 d . . .
H8 H 0.3526 0.9150 -0.0680 0.066 Uiso 1 1 calc R . .
C9 C 0.1822(4) 0.9156(2) -0.03847(19) 0.0482(12) Uani 1 1 d . . .
H9 H 0.1330 0.9090 -0.0781 0.058 Uiso 1 1 calc R . .
C10 C 0.1461(3) 0.9235(2) 0.0228(2) 0.0361(9) Uani 1 1 d . . .
H10 H 0.0673 0.9234 0.0328 0.043 Uiso 1 1 calc R . .
C11 C 0.1389(2) 0.71417(17) 0.13660(14) 0.0149(6) Uani 1 1 d . . .
H11A H 0.0600 0.7392 0.1240 0.018 Uiso 1 1 calc R . .
H11B H 0.1822 0.7618 0.1639 0.018 Uiso 1 1 calc R . .
C12 C 0.4069(2) 0.71374(18) 0.13362(14) 0.0149(6) Uani 1 1 d . . .
H12A H 0.3767 0.7638 0.1606 0.018 Uiso 1 1 calc R . .
H12B H 0.4807 0.7366 0.1184 0.018 Uiso 1 1 calc R . .
C13 C 0.0119(2) 0.53644(18) 0.13675(14) 0.0170(6) Uani 1 1 d . . .
C14 C 0.0824(3) 0.4710(2) 0.09611(15) 0.0228(7) Uani 1 1 d . . .
H14A H 0.1300 0.4296 0.1256 0.034 Uiso 1 1 calc R . .
H14B H 0.1331 0.5078 0.0703 0.034 Uiso 1 1 calc R . .
H14C H 0.0288 0.4340 0.0666 0.034 Uiso 1 1 calc R . .
C15 C -0.0685(3) 0.5955(2) 0.08965(15) 0.0225(7) Uani 1 1 d . . .
H15A H -0.1251 0.5552 0.0647 0.034 Uiso 1 1 calc R . .
H15B H -0.0219 0.6284 0.0593 0.034 Uiso 1 1 calc R . .
H15C H -0.1098 0.6407 0.1148 0.034 Uiso 1 1 calc R . .
C16 C -0.0688(3) 0.47844(19) 0.17593(15) 0.0224(7) Uani 1 1 d . . .
H16A H -0.1196 0.5198 0.1984 0.034 Uiso 1 1 calc R . .
H16B H -0.0218 0.4408 0.2084 0.034 Uiso 1 1 calc R . .
H16C H -0.1165 0.4376 0.1461 0.034 Uiso 1 1 calc R . .
C17 C 0.0581(2) 0.66357(18) 0.26109(14) 0.0160(6) Uani 1 1 d . . .
C18 C 0.0302(3) 0.5930(2) 0.31347(15) 0.0258(7) Uani 1 1 d . . .
H18A H 0.1012 0.5591 0.3290 0.039 Uiso 1 1 calc R . .
H18B H -0.0288 0.5492 0.2945 0.039 Uiso 1 1 calc R . .
H18C H 0.0003 0.6257 0.3504 0.039 Uiso 1 1 calc R . .
C19 C 0.1498(3) 0.7297(2) 0.29441(14) 0.0214(7) Uani 1 1 d . . .
H19A H 0.1645 0.7803 0.2642 0.032 Uiso 1 1 calc R . .
H19B H 0.2223 0.6956 0.3062 0.032 Uiso 1 1 calc R . .
H19C H 0.1211 0.7556 0.3341 0.032 Uiso 1 1 calc R . .
C20 C -0.0523(2) 0.71863(19) 0.23956(15) 0.0206(7) Uani 1 1 d . . .
H20A H -0.0845 0.7447 0.2782 0.031 Uiso 1 1 calc R . .
H20B H -0.1099 0.6774 0.2163 0.031 Uiso 1 1 calc R . .
H20C H -0.0333 0.7692 0.2103 0.031 Uiso 1 1 calc R . .
C21 C 0.5138(3) 0.52767(19) 0.13429(14) 0.0181(6) Uani 1 1 d . . .
C22 C 0.5747(3) 0.44440(19) 0.17030(16) 0.0243(7) Uani 1 1 d . . .
H22A H 0.6009 0.4006 0.1381 0.036 Uiso 1 1 calc R . .
H22B H 0.5199 0.4132 0.1968 0.036 Uiso 1 1 calc R . .
H22C H 0.6420 0.4664 0.1989 0.036 Uiso 1 1 calc R . .
C23 C 0.6039(3) 0.5761(2) 0.09539(15) 0.0228(7) Uani 1 1 d . . .
H23A H 0.6649 0.6037 0.1259 0.034 Uiso 1 1 calc R . .
H23B H 0.5656 0.6249 0.0679 0.034 Uiso 1 1 calc R . .
H23C H 0.6389 0.5305 0.0676 0.034 Uiso 1 1 calc R . .
C24 C 0.4151(3) 0.4858(2) 0.08760(15) 0.0241(7) Uani 1 1 d . . .
H24A H 0.3718 0.5359 0.0638 0.036 Uiso 1 1 calc R . .
H24B H 0.3623 0.4504 0.1130 0.036 Uiso 1 1 calc R . .
H24C H 0.4484 0.4445 0.0562 0.036 Uiso 1 1 calc R . .
C25 C 0.5540(2) 0.67271(19) 0.25070(14) 0.0175(6) Uani 1 1 d . . .
C26 C 0.4861(3) 0.7034(2) 0.30835(15) 0.0215(7) Uani 1 1 d . . .
H26A H 0.4559 0.6485 0.3294 0.032 Uiso 1 1 calc R . .
H26B H 0.4211 0.7435 0.2919 0.032 Uiso 1 1 calc R . .
H26C H 0.5383 0.7377 0.3404 0.032 Uiso 1 1 calc R . .
C27 C 0.6549(3) 0.6091(2) 0.27637(15) 0.0241(7) Uani 1 1 d . . .
H27A H 0.7013 0.5929 0.2403 0.036 Uiso 1 1 calc R . .
H27B H 0.6236 0.5523 0.2945 0.036 Uiso 1 1 calc R . .
H27C H 0.7043 0.6414 0.3108 0.036 Uiso 1 1 calc R . .
C28 C 0.6096(3) 0.75990(19) 0.22287(15) 0.0225(7) Uani 1 1 d . . .
H28A H 0.6699 0.7842 0.2553 0.034 Uiso 1 1 calc R . .
H28B H 0.5496 0.8073 0.2130 0.034 Uiso 1 1 calc R . .
H28C H 0.6447 0.7435 0.1826 0.034 Uiso 1 1 calc R . .
P1 P 0.12360(6) 0.60975(5) 0.18825(4) 0.01365(16) Uani 1 1 d . . .
P2 P 0.44312(6) 0.61349(5) 0.18852(4) 0.01391(16) Uani 1 1 d . . .
Cl1 Cl 0.17157(6) 0.41369(5) 0.26299(4) 0.02161(17) Uani 1 1 d . . .
Cl2 Cl 0.43741(6) 0.46225(5) 0.30279(4) 0.02212(17) Uani 1 1 d . . .
Fe1 Fe 0.25035(4) 0.80913(3) 0.01829(2) 0.01624(11) Uani 1 1 d . . .
Pd1 Pd 0.292753(18) 0.533401(14) 0.230958(11) 0.01365(7) Uani 1 1 d . . .
C31 C 0.7640(8) 0.8432(10) 0.0090(6) 0.025(4) Uani 0.65(4) 1 d PD A 1
H31 H 0.7752 0.9049 -0.0119 0.030 Uiso 0.65(4) 1 calc PR A 1
Cl31 Cl 0.6138(4) 0.8247(3) 0.0082(3) 0.0395(17) Uani 0.65(4) 1 d PD A 1
Cl32 Cl 0.8351(5) 0.8475(6) 0.0882(3) 0.0373(13) Uani 0.65(4) 1 d PD A 1
Cl33 Cl 0.8226(8) 0.7590(5) -0.0397(4) 0.0524(14) Uani 0.65(4) 1 d PD A 1
C36 C 0.7643(13) 0.857(2) 0.0050(9) 0.027(7) Uani 0.35(4) 1 d PD A 2
H36 H 0.7614 0.9213 -0.0139 0.032 Uiso 0.35(4) 1 calc PR A 2
Cl36 Cl 0.6236(14) 0.8149(13) 0.0137(8) 0.095(5) Uani 0.35(4) 1 d PD A 2
Cl37 Cl 0.8390(13) 0.8560(14) 0.0840(7) 0.063(4) Uani 0.35(4) 1 d PD A 2
Cl38 Cl 0.8383(19) 0.780(2) -0.0435(8) 0.080(4) Uani 0.35(4) 1 d PD A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
C1 C2 1.422(4) . ?
C1 C5 1.432(4) . ?
C1 C11 1.502(4) . ?
C1 Fe1 2.055(3) . ?
C2 C3 1.433(4) . ?
C2 C12 1.494(4) . ?
C2 Fe1 2.055(3) . ?
C3 C4 1.419(4) . ?
C3 Fe1 2.035(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(4) . ?
C4 Fe1 2.032(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.029(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.371(5) . ?
C6 C7 1.393(5) . ?
C6 Fe1 2.039(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(6) . ?
C7 Fe1 2.034(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(6) . ?
C8 Fe1 2.027(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(5) . ?
C9 Fe1 2.036(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.045(3) . ?
C10 H10 0.9500 . ?
C11 P1 1.856(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P2 1.853(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.530(4) . ?
C13 C16 1.532(4) . ?
C13 C14 1.538(4) . ?
C13 P1 1.905(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.528(4) . ?
C17 C18 1.533(4) . ?
C17 C19 1.534(4) . ?
C17 P1 1.899(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.535(4) . ?
C21 C24 1.538(4) . ?
C21 C22 1.541(4) . ?
C21 P2 1.896(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.534(4) . ?
C25 C26 1.541(4) . ?
C25 C28 1.543(4) . ?
C25 P2 1.917(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P1 Pd1 2.3352(8) . ?
P2 Pd1 2.3176(7) . ?
Cl1 Pd1 2.3502(7) . ?
Cl2 Pd1 2.3520(8) . ?
C31 Cl33 1.746(8) . ?
C31 Cl32 1.747(8) . ?
C31 Cl31 1.749(8) . ?
C31 H31 1.0000 . ?
C36 Cl36 1.756(14) . ?
C36 Cl37 1.758(14) . ?
C36 Cl38 1.761(13) . ?
C36 H36 1.0000 . ?
 
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
C2 C1 C5 107.6(3) . . ?
C2 C1 C11 123.1(3) . . ?
C5 C1 C11 129.2(3) . . ?
C2 C1 Fe1 69.78(15) . . ?
C5 C1 Fe1 68.49(15) . . ?
C11 C1 Fe1 124.48(18) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 C12 124.8(3) . . ?
C3 C2 C12 127.0(3) . . ?
C1 C2 Fe1 69.74(15) . . ?
C3 C2 Fe1 68.73(15) . . ?
C12 C2 Fe1 124.31(18) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 69.47(16) . . ?
C2 C3 Fe1 70.25(15) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe1 69.68(16) . . ?
C5 C4 Fe1 69.31(15) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Fe1 69.59(15) . . ?
C1 C5 Fe1 70.47(16) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.6 . . ?
C10 C6 C7 108.8(3) . . ?
C10 C6 Fe1 70.64(19) . . ?
C7 C6 Fe1 69.82(18) . . ?
C10 C6 H6 125.6 . . ?
C7 C6 H6 125.6 . . ?
Fe1 C6 H6 125.5 . . ?
C6 C7 C8 106.7(3) . . ?
C6 C7 Fe1 70.19(18) . . ?
C8 C7 Fe1 69.32(19) . . ?
C6 C7 H7 126.7 . . ?
C8 C7 H7 126.7 . . ?
Fe1 C7 H7 125.4 . . ?
C9 C8 C7 107.1(3) . . ?
C9 C8 Fe1 70.2(2) . . ?
C7 C8 Fe1 69.81(19) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
Fe1 C8 H8 125.1 . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 Fe1 70.8(2) . . ?
C8 C9 Fe1 69.5(2) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 125.4 . . ?
C9 C10 C6 109.1(3) . . ?
C9 C10 Fe1 70.1(2) . . ?
C6 C10 Fe1 70.12(19) . . ?
C9 C10 H10 125.4 . . ?
C6 C10 H10 125.4 . . ?
Fe1 C10 H10 125.9 . . ?
C1 C11 P1 117.26(18) . . ?
C1 C11 H11A 108.0 . . ?
P1 C11 H11A 108.0 . . ?
C1 C11 H11B 108.0 . . ?
P1 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C2 C12 P2 119.58(18) . . ?
C2 C12 H12A 107.4 . . ?
P2 C12 H12A 107.4 . . ?
C2 C12 H12B 107.4 . . ?
P2 C12 H12B 107.4 . . ?
H12A C12 H12B 107.0 . . ?
C15 C13 C16 105.8(2) . . ?
C15 C13 C14 108.5(2) . . ?
C16 C13 C14 109.1(2) . . ?
C15 C13 P1 112.25(19) . . ?
C16 C13 P1 115.1(2) . . ?
C14 C13 P1 105.95(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 108.8(2) . . ?
C20 C17 C19 109.0(2) . . ?
C18 C17 C19 106.3(2) . . ?
C20 C17 P1 111.5(2) . . ?
C18 C17 P1 113.85(19) . . ?
C19 C17 P1 107.13(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C24 110.6(2) . . ?
C23 C21 C22 107.5(2) . . ?
C24 C21 C22 105.6(2) . . ?
C23 C21 P2 110.93(19) . . ?
C24 C21 P2 106.63(19) . . ?
C22 C21 P2 115.3(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 109.4(2) . . ?
C27 C25 C28 106.5(2) . . ?
C26 C25 C28 108.0(2) . . ?
C27 C25 P2 113.50(19) . . ?
C26 C25 P2 106.35(19) . . ?
C28 C25 P2 113.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 P1 C17 100.57(12) . . ?
C11 P1 C13 103.22(13) . . ?
C17 P1 C13 111.28(13) . . ?
C11 P1 Pd1 118.28(9) . . ?
C17 P1 Pd1 106.11(9) . . ?
C13 P1 Pd1 116.34(9) . . ?
C12 P2 C21 103.71(12) . . ?
C12 P2 C25 98.90(12) . . ?
C21 P2 C25 112.49(13) . . ?
C12 P2 Pd1 118.77(9) . . ?
C21 P2 Pd1 105.85(9) . . ?
C25 P2 Pd1 116.58(9) . . ?
C8 Fe1 C5 142.06(17) . . ?
C8 Fe1 C4 114.03(14) . . ?
C5 Fe1 C4 41.10(11) . . ?
C8 Fe1 C7 40.87(16) . . ?
C5 Fe1 C7 174.45(15) . . ?
C4 Fe1 C7 144.45(15) . . ?
C8 Fe1 C3 112.44(14) . . ?
C5 Fe1 C3 69.01(12) . . ?
C4 Fe1 C3 40.84(11) . . ?
C7 Fe1 C3 115.26(13) . . ?
C8 Fe1 C9 40.32(17) . . ?
C5 Fe1 C9 111.87(15) . . ?
C4 Fe1 C9 110.91(13) . . ?
C7 Fe1 C9 67.67(15) . . ?
C3 Fe1 C9 138.00(15) . . ?
C8 Fe1 C6 67.35(14) . . ?
C5 Fe1 C6 134.49(13) . . ?
C4 Fe1 C6 174.36(14) . . ?
C7 Fe1 C6 40.00(14) . . ?
C3 Fe1 C6 144.41(14) . . ?
C9 Fe1 C6 66.29(14) . . ?
C8 Fe1 C10 66.79(15) . . ?
C5 Fe1 C10 109.10(13) . . ?
C4 Fe1 C10 135.59(14) . . ?
C7 Fe1 C10 66.86(13) . . ?
C3 Fe1 C10 176.13(14) . . ?
C9 Fe1 C10 39.03(15) . . ?
C6 Fe1 C10 39.24(14) . . ?
C8 Fe1 C1 176.76(16) . . ?
C5 Fe1 C1 41.04(11) . . ?
C4 Fe1 C1 68.97(11) . . ?
C7 Fe1 C1 135.94(15) . . ?
C3 Fe1 C1 68.85(11) . . ?
C9 Fe1 C1 140.59(16) . . ?
C6 Fe1 C1 109.80(12) . . ?
C10 Fe1 C1 112.14(13) . . ?
C8 Fe1 C2 138.66(17) . . ?
C5 Fe1 C2 68.65(11) . . ?
C4 Fe1 C2 68.72(11) . . ?
C7 Fe1 C2 111.91(13) . . ?
C3 Fe1 C2 41.02(11) . . ?
C9 Fe1 C2 178.82(17) . . ?
C6 Fe1 C2 114.18(12) . . ?
C10 Fe1 C2 141.99(14) . . ?
C1 Fe1 C2 40.48(11) . . ?
P2 Pd1 P1 104.64(3) . . ?
P2 Pd1 Cl1 162.64(3) . . ?
P1 Pd1 Cl1 87.28(3) . . ?
P2 Pd1 Cl2 86.57(3) . . ?
P1 Pd1 Cl2 163.13(3) . . ?
Cl1 Pd1 Cl2 84.89(3) . . ?
Cl33 C31 Cl32 112.5(7) . . ?
Cl33 C31 Cl31 108.9(6) . . ?
Cl32 C31 Cl31 113.1(7) . . ?
Cl33 C31 H31 107.4 . . ?
Cl32 C31 H31 107.4 . . ?
Cl31 C31 H31 107.4 . . ?
Cl36 C36 Cl37 106.3(13) . . ?
Cl36 C36 Cl38 109.9(12) . . ?
Cl37 C36 Cl38 107.0(13) . . ?
Cl36 C36 H36 111.2 . . ?
Cl37 C36 H36 111.2 . . ?
Cl38 C36 H36 111.2 . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.593
_refine_diff_density_min   -0.870
_refine_diff_density_rms    0.107
