data_04src0437r
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. Ian Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C30.50 H53 Cl3 Fe P2 Pd'
_chemical_formula_weight          750.27
 
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)/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    19.4376(15)
_cell_length_b                    11.1178(11)
_cell_length_c                    30.276(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  91.579(8)
_cell_angle_gamma                 90.00
_cell_volume                      6540.2(10)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     13812
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             Red
_exptl_crystal_size_max           0.56
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.16
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.524
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3112
_exptl_absorpt_coefficient_mu     1.356
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5172
_exptl_absorpt_correction_T_max   0.8122
_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             48804
_diffrn_reflns_av_R_equivalents   0.0337
_diffrn_reflns_av_sigmaI/netI     0.0373
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -39
_diffrn_reflns_limit_l_max        35
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          27.48
_reflns_number_total              14858
_reflns_number_gt                 12455
_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)+(0.0243P)²+7.4768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          14858
_refine_ls_number_parameters      708
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0401
_refine_ls_R_factor_gt            0.0293
_refine_ls_wR_factor_ref          0.0689
_refine_ls_wR_factor_gt           0.0650
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.038
_refine_ls_shift/su_max           0.002
_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 0.16374(11) 0.5157(2) 0.86772(7) 0.0128(4) Uani 1 1 d . . .
C2 C 0.13559(12) 0.5499(2) 0.90973(8) 0.0156(5) Uani 1 1 d . . .
C3 C 0.07584(12) 0.6219(2) 0.90035(8) 0.0181(5) Uani 1 1 d . . .
C4 C 0.06638(12) 0.6318(2) 0.85382(8) 0.0175(5) Uani 1 1 d . . .
C5 C 0.12043(12) 0.5684(2) 0.83324(8) 0.0157(5) Uani 1 1 d . . .
C6 C 0.06993(11) 0.2741(2) 0.86366(7) 0.0121(4) Uani 1 1 d . . .
C7 C 0.04326(12) 0.3035(2) 0.90664(8) 0.0153(5) Uani 1 1 d . . .
C8 C -0.01751(12) 0.3746(2) 0.89925(8) 0.0170(5) Uani 1 1 d . . .
C9 C -0.02932(12) 0.3878(2) 0.85312(8) 0.0183(5) Uani 1 1 d . . .
C10 C 0.02421(12) 0.3287(2) 0.83073(8) 0.0157(5) Uani 1 1 d . . .
C11 C 0.16024(13) 0.5252(3) 0.95612(8) 0.0229(6) Uani 1 1 d . . .
H11A H 0.1899 0.5913 0.9665 0.034 Uiso 1 1 calc R . .
H11B H 0.1864 0.4498 0.9570 0.034 Uiso 1 1 calc R . .
H11C H 0.1206 0.5184 0.9753 0.034 Uiso 1 1 calc R . .
C12 C 0.03328(14) 0.6826(3) 0.93419(10) 0.0283(6) Uani 1 1 d . . .
H12A H 0.0511 0.7639 0.9397 0.043 Uiso 1 1 calc R . .
H12B H 0.0354 0.6362 0.9617 0.043 Uiso 1 1 calc R . .
H12C H -0.0146 0.6877 0.9233 0.043 Uiso 1 1 calc R . .
C13 C 0.00899(13) 0.6977(2) 0.83030(10) 0.0274(6) Uani 1 1 d . . .
H13A H -0.0308 0.7019 0.8494 0.041 Uiso 1 1 calc R . .
H13B H -0.0039 0.6550 0.8030 0.041 Uiso 1 1 calc R . .
H13C H 0.0242 0.7793 0.8231 0.041 Uiso 1 1 calc R . .
C14 C 0.13115(12) 0.5676(2) 0.78438(8) 0.0212(5) Uani 1 1 d . . .
H14A H 0.0865 0.5714 0.7687 0.032 Uiso 1 1 calc R . .
H14B H 0.1550 0.4935 0.7762 0.032 Uiso 1 1 calc R . .
H14C H 0.1590 0.6372 0.7763 0.032 Uiso 1 1 calc R . .
C15 C 0.06847(13) 0.2705(2) 0.95199(8) 0.0213(5) Uani 1 1 d . . .
H15A H 0.0612 0.3381 0.9721 0.032 Uiso 1 1 calc R . .
H15B H 0.1177 0.2516 0.9514 0.032 Uiso 1 1 calc R . .
H15C H 0.0431 0.2001 0.9622 0.032 Uiso 1 1 calc R . .
C16 C -0.06305(13) 0.4227(2) 0.93428(9) 0.0268(6) Uani 1 1 d . . .
H16A H -0.0873 0.4942 0.9231 0.040 Uiso 1 1 calc R . .
H16B H -0.0350 0.4441 0.9605 0.040 Uiso 1 1 calc R . .
H16C H -0.0966 0.3611 0.9421 0.040 Uiso 1 1 calc R . .
C17 C -0.09050(13) 0.4472(2) 0.83137(10) 0.0282(6) Uani 1 1 d . . .
H17A H -0.1280 0.3886 0.8279 0.042 Uiso 1 1 calc R . .
H17B H -0.0780 0.4774 0.8023 0.042 Uiso 1 1 calc R . .
H17C H -0.1056 0.5143 0.8497 0.042 Uiso 1 1 calc R . .
C18 C 0.02754(13) 0.3196(2) 0.78150(8) 0.0218(5) Uani 1 1 d . . .
H18A H -0.0016 0.2530 0.7710 0.033 Uiso 1 1 calc R . .
H18B H 0.0752 0.3050 0.7732 0.033 Uiso 1 1 calc R . .
H18C H 0.0112 0.3950 0.7681 0.033 Uiso 1 1 calc R . .
C19 C 0.29316(12) 0.5620(2) 0.83033(8) 0.0178(5) Uani 1 1 d . . .
H19 H 0.2749 0.5751 0.7995 0.021 Uiso 1 1 calc R . .
C20 C 0.28281(14) 0.6815(2) 0.85460(9) 0.0253(6) Uani 1 1 d . . .
H20A H 0.2997 0.6737 0.8853 0.038 Uiso 1 1 calc R . .
H20B H 0.2337 0.7018 0.8541 0.038 Uiso 1 1 calc R . .
H20C H 0.3084 0.7452 0.8399 0.038 Uiso 1 1 calc R . .
C21 C 0.36946(12) 0.5343(3) 0.82616(9) 0.0237(6) Uani 1 1 d . . .
H21A H 0.3902 0.5934 0.8065 0.036 Uiso 1 1 calc R . .
H21B H 0.3749 0.4535 0.8138 0.036 Uiso 1 1 calc R . .
H21C H 0.3923 0.5382 0.8554 0.036 Uiso 1 1 calc R . .
C22 C 0.28766(12) 0.3803(2) 0.90316(8) 0.0155(5) Uani 1 1 d . . .
H22 H 0.2531 0.3356 0.9206 0.019 Uiso 1 1 calc R . .
C23 C 0.34322(13) 0.2891(2) 0.89140(9) 0.0229(6) Uani 1 1 d . . .
H23A H 0.3829 0.3315 0.8795 0.034 Uiso 1 1 calc R . .
H23B H 0.3246 0.2329 0.8692 0.034 Uiso 1 1 calc R . .
H23C H 0.3577 0.2444 0.9180 0.034 Uiso 1 1 calc R . .
C24 C 0.31977(12) 0.4746(2) 0.93437(8) 0.0189(5) Uani 1 1 d . . .
H24A H 0.3300 0.4377 0.9632 0.028 Uiso 1 1 calc R . .
H24B H 0.2874 0.5413 0.9379 0.028 Uiso 1 1 calc R . .
H24C H 0.3624 0.5049 0.9219 0.028 Uiso 1 1 calc R . .
C25 C 0.09086(12) 0.0613(2) 0.81363(8) 0.0156(5) Uani 1 1 d . . .
H25 H 0.0823 0.0958 0.7835 0.019 Uiso 1 1 calc R . .
C26 C 0.01959(12) 0.0326(2) 0.83130(9) 0.0209(5) Uani 1 1 d . . .
H26A H -0.0056 -0.0188 0.8101 0.031 Uiso 1 1 calc R . .
H26B H -0.0059 0.1075 0.8354 0.031 Uiso 1 1 calc R . .
H26C H 0.0248 -0.0094 0.8597 0.031 Uiso 1 1 calc R . .
C27 C 0.13214(12) -0.0547(2) 0.80653(8) 0.0192(5) Uani 1 1 d . . .
H27A H 0.1330 -0.1023 0.8338 0.029 Uiso 1 1 calc R . .
H27B H 0.1793 -0.0341 0.7988 0.029 Uiso 1 1 calc R . .
H27C H 0.1104 -0.1015 0.7825 0.029 Uiso 1 1 calc R . .
C28 C 0.17991(12) 0.1018(2) 0.89337(8) 0.0158(5) Uani 1 1 d . . .
H28 H 0.1948 0.1664 0.9145 0.019 Uiso 1 1 calc R . .
C29 C 0.24566(13) 0.0325(2) 0.88156(9) 0.0245(6) Uani 1 1 d . . .
H29A H 0.2767 0.0283 0.9076 0.037 Uiso 1 1 calc R . .
H29B H 0.2687 0.0742 0.8576 0.037 Uiso 1 1 calc R . .
H29C H 0.2333 -0.0491 0.8720 0.037 Uiso 1 1 calc R . .
C30 C 0.13204(13) 0.0187(2) 0.91873(8) 0.0211(5) Uani 1 1 d . . .
H30A H 0.1275 -0.0583 0.9031 0.032 Uiso 1 1 calc R . .
H30B H 0.0867 0.0564 0.9207 0.032 Uiso 1 1 calc R . .
H30C H 0.1514 0.0048 0.9485 0.032 Uiso 1 1 calc R . .
P1 P 0.24159(3) 0.43547(5) 0.853087(19) 0.01128(11) Uani 1 1 d . . .
P2 P 0.13981(3) 0.17888(5) 0.845214(19) 0.01143(11) Uani 1 1 d . . .
Cl1 Cl 0.28831(3) 0.37665(5) 0.750951(19) 0.01931(12) Uani 1 1 d . . .
Cl2 Cl 0.19211(3) 0.15128(6) 0.74309(2) 0.02415(14) Uani 1 1 d . . .
Fe1 Fe 0.066392(16) 0.45425(3) 0.871806(10) 0.01098(7) Uani 1 1 d . . .
Pd1 Pd 0.216124(8) 0.284273(15) 0.801881(5) 0.01130(4) Uani 1 1 d . . .
C31 C 0.42123(11) 0.5749(2) 0.61456(7) 0.0119(4) Uani 1 1 d . . .
C32 C 0.42336(11) 0.6486(2) 0.65410(8) 0.0144(5) Uani 1 1 d . . .
C33 C 0.44115(11) 0.7680(2) 0.64045(8) 0.0159(5) Uani 1 1 d . . .
C34 C 0.44878(11) 0.7694(2) 0.59379(8) 0.0160(5) Uani 1 1 d . . .
C35 C 0.43645(11) 0.6510(2) 0.57748(8) 0.0136(5) Uani 1 1 d . . .
C36 C 0.25872(11) 0.6307(2) 0.60030(7) 0.0122(4) Uani 1 1 d . . .
C37 C 0.25899(11) 0.7043(2) 0.63959(7) 0.0125(4) Uani 1 1 d . . .
C38 C 0.27378(11) 0.8250(2) 0.62645(8) 0.0155(5) Uani 1 1 d . . .
C39 C 0.28213(12) 0.8276(2) 0.58008(8) 0.0173(5) Uani 1 1 d . . .
C40 C 0.27345(11) 0.7085(2) 0.56321(8) 0.0153(5) Uani 1 1 d . . .
C41 C 0.41025(13) 0.6195(2) 0.70130(8) 0.0186(5) Uani 1 1 d . . .
H41A H 0.4538 0.5992 0.7166 0.028 Uiso 1 1 calc R . .
H41B H 0.3788 0.5508 0.7027 0.028 Uiso 1 1 calc R . .
H41C H 0.3895 0.6892 0.7156 0.028 Uiso 1 1 calc R . .
C42 C 0.45405(13) 0.8716(2) 0.67091(9) 0.0224(5) Uani 1 1 d . . .
H42A H 0.5012 0.8671 0.6831 0.034 Uiso 1 1 calc R . .
H42B H 0.4215 0.8686 0.6950 0.034 Uiso 1 1 calc R . .
H42C H 0.4479 0.9471 0.6546 0.034 Uiso 1 1 calc R . .
C43 C 0.46998(13) 0.8750(2) 0.56643(9) 0.0235(6) Uani 1 1 d . . .
H43A H 0.5196 0.8713 0.5618 0.035 Uiso 1 1 calc R . .
H43B H 0.4590 0.9498 0.5819 0.035 Uiso 1 1 calc R . .
H43C H 0.4452 0.8729 0.5378 0.035 Uiso 1 1 calc R . .
C44 C 0.44379(13) 0.6147(2) 0.53036(8) 0.0198(5) Uani 1 1 d . . .
H44A H 0.4288 0.6809 0.5110 0.030 Uiso 1 1 calc R . .
H44B H 0.4153 0.5436 0.5241 0.030 Uiso 1 1 calc R . .
H44C H 0.4921 0.5958 0.5250 0.030 Uiso 1 1 calc R . .
C45 C 0.24419(12) 0.6719(2) 0.68640(8) 0.0179(5) Uani 1 1 d . . .
H45A H 0.2722 0.7221 0.7065 0.027 Uiso 1 1 calc R . .
H45B H 0.2554 0.5870 0.6915 0.027 Uiso 1 1 calc R . .
H45C H 0.1953 0.6854 0.6918 0.027 Uiso 1 1 calc R . .
C46 C 0.27812(12) 0.9329(2) 0.65602(9) 0.0205(5) Uani 1 1 d . . .
H46A H 0.3175 0.9825 0.6479 0.031 Uiso 1 1 calc R . .
H46B H 0.2840 0.9066 0.6868 0.031 Uiso 1 1 calc R . .
H46C H 0.2357 0.9801 0.6527 0.031 Uiso 1 1 calc R . .
C47 C 0.29467(14) 0.9386(2) 0.55327(9) 0.0254(6) Uani 1 1 d . . .
H47A H 0.2506 0.9773 0.5457 0.038 Uiso 1 1 calc R . .
H47B H 0.3179 0.9165 0.5261 0.038 Uiso 1 1 calc R . .
H47C H 0.3237 0.9945 0.5705 0.038 Uiso 1 1 calc R . .
C48 C 0.27434(13) 0.6763(2) 0.51520(8) 0.0209(5) Uani 1 1 d . . .
H48A H 0.2288 0.6912 0.5016 0.031 Uiso 1 1 calc R . .
H48B H 0.2861 0.5910 0.5121 0.031 Uiso 1 1 calc R . .
H48C H 0.3087 0.7255 0.5005 0.031 Uiso 1 1 calc R . .
C49 C 0.39966(12) 0.3418(2) 0.65862(8) 0.0163(5) Uani 1 1 d . . .
H49 H 0.3612 0.3856 0.6729 0.020 Uiso 1 1 calc R . .
C50 C 0.37546(15) 0.2110(2) 0.65315(9) 0.0287(6) Uani 1 1 d . . .
H50A H 0.4155 0.1574 0.6533 0.043 Uiso 1 1 calc R . .
H50B H 0.3497 0.2024 0.6251 0.043 Uiso 1 1 calc R . .
H50C H 0.3458 0.1896 0.6776 0.043 Uiso 1 1 calc R . .
C51 C 0.46110(13) 0.3482(2) 0.69133(8) 0.0217(5) Uani 1 1 d . . .
H51A H 0.4453 0.3343 0.7214 0.033 Uiso 1 1 calc R . .
H51B H 0.4825 0.4278 0.6897 0.033 Uiso 1 1 calc R . .
H51C H 0.4949 0.2865 0.6839 0.033 Uiso 1 1 calc R . .
C52 C 0.49787(12) 0.3725(2) 0.58487(8) 0.0164(5) Uani 1 1 d . . .
H52 H 0.4962 0.3868 0.5522 0.020 Uiso 1 1 calc R . .
C53 C 0.55749(12) 0.4488(3) 0.60319(9) 0.0258(6) Uani 1 1 d . . .
H53A H 0.5645 0.4322 0.6348 0.039 Uiso 1 1 calc R . .
H53B H 0.5467 0.5342 0.5990 0.039 Uiso 1 1 calc R . .
H53C H 0.5995 0.4290 0.5876 0.039 Uiso 1 1 calc R . .
C54 C 0.51496(14) 0.2385(2) 0.59097(9) 0.0279(6) Uani 1 1 d . . .
H54A H 0.5534 0.2169 0.5723 0.042 Uiso 1 1 calc R . .
H54B H 0.4746 0.1900 0.5826 0.042 Uiso 1 1 calc R . .
H54C H 0.5278 0.2230 0.6220 0.042 Uiso 1 1 calc R . .
C55 C 0.15503(12) 0.4982(2) 0.55567(8) 0.0178(5) Uani 1 1 d . . .
H55 H 0.1695 0.5141 0.5248 0.021 Uiso 1 1 calc R . .
C56 C 0.10609(13) 0.3907(2) 0.55285(9) 0.0252(6) Uani 1 1 d . . .
H56A H 0.0842 0.3796 0.5814 0.038 Uiso 1 1 calc R . .
H56B H 0.1320 0.3181 0.5455 0.038 Uiso 1 1 calc R . .
H56C H 0.0706 0.4055 0.5299 0.038 Uiso 1 1 calc R . .
C57 C 0.11449(13) 0.6091(2) 0.56963(10) 0.0272(6) Uani 1 1 d . . .
H57A H 0.0750 0.6208 0.5493 0.041 Uiso 1 1 calc R . .
H57B H 0.1443 0.6801 0.5689 0.041 Uiso 1 1 calc R . .
H57C H 0.0982 0.5976 0.5997 0.041 Uiso 1 1 calc R . .
C58 C 0.21269(12) 0.3918(2) 0.63954(8) 0.0147(5) Uani 1 1 d . . .
H58 H 0.2526 0.3990 0.6609 0.018 Uiso 1 1 calc R . .
C59 C 0.20464(14) 0.2568(2) 0.62900(9) 0.0239(6) Uani 1 1 d . . .
H59A H 0.2092 0.2102 0.6564 0.036 Uiso 1 1 calc R . .
H59B H 0.2404 0.2321 0.6087 0.036 Uiso 1 1 calc R . .
H59C H 0.1592 0.2424 0.6152 0.036 Uiso 1 1 calc R . .
C60 C 0.14940(12) 0.4344(2) 0.66382(8) 0.0198(5) Uani 1 1 d . . .
H60A H 0.1077 0.4079 0.6477 0.030 Uiso 1 1 calc R . .
H60B H 0.1498 0.5224 0.6657 0.030 Uiso 1 1 calc R . .
H60C H 0.1501 0.4004 0.6937 0.030 Uiso 1 1 calc R . .
P31 P 0.41088(3) 0.41483(5) 0.604833(19) 0.01107(11) Uani 1 1 d . . .
P32 P 0.23657(3) 0.47443(5) 0.589158(19) 0.01140(11) Uani 1 1 d . . .
Cl31 Cl 0.39842(3) 0.25267(7) 0.51400(2) 0.03371(17) Uani 1 1 d . . .
Cl32 Cl 0.24249(3) 0.31548(7) 0.49814(2) 0.02948(16) Uani 1 1 d . . .
Fe31 Fe 0.351571(16) 0.70930(3) 0.609098(10) 0.01086(7) Uani 1 1 d . . .
Pd31 Pd 0.322438(8) 0.369246(15) 0.554102(5) 0.01139(4) Uani 1 1 d . . .
C71 C 0.36367(15) 0.0587(3) 0.75904(9) 0.0301(6) Uani 1 1 d . . .
H71A H 0.3924 0.0524 0.7326 0.036 Uiso 1 1 calc R . .
H71B H 0.3208 0.1017 0.7503 0.036 Uiso 1 1 calc R . .
Cl71 Cl 0.34289(4) -0.08764(7) 0.77773(2) 0.03782(17) Uani 1 1 d . . .
Cl72 Cl 0.40791(4) 0.14066(7) 0.79983(3) 0.03547(17) Uani 1 1 d . . .
 
 
_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 C5 1.447(3) . ?
C1 C2 1.449(3) . ?
C1 P1 1.822(2) . ?
C1 Fe1 2.019(2) . ?
C2 C3 1.432(3) . ?
C2 C11 1.497(3) . ?
C2 Fe1 2.043(2) . ?
C3 C4 1.420(3) . ?
C3 C12 1.496(3) . ?
C3 Fe1 2.060(2) . ?
C4 C5 1.423(3) . ?
C4 C13 1.498(3) . ?
C4 Fe1 2.048(2) . ?
C5 C14 1.500(3) . ?
C5 Fe1 2.036(2) . ?
C6 C10 1.451(3) . ?
C6 C7 1.451(3) . ?
C6 P2 1.822(2) . ?
C6 Fe1 2.020(2) . ?
C7 C8 1.434(3) . ?
C7 C15 1.491(3) . ?
C7 Fe1 2.037(2) . ?
C8 C9 1.417(3) . ?
C8 C16 1.499(3) . ?
C8 Fe1 2.052(2) . ?
C9 C10 1.419(3) . ?
C9 C17 1.497(3) . ?
C9 Fe1 2.066(2) . ?
C10 C18 1.497(3) . ?
C10 Fe1 2.027(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.523(3) . ?
C19 C20 1.534(4) . ?
C19 P1 1.870(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.531(3) . ?
C22 C24 1.532(3) . ?
C22 P1 1.844(2) . ?
C22 H22 1.0000 . ?
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 C26 1.532(3) . ?
C25 C27 1.537(3) . ?
C25 P2 1.865(2) . ?
C25 H25 1.0000 . ?
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 C30 1.532(3) . ?
C28 C29 1.543(3) . ?
C28 P2 1.845(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P1 Pd1 2.3306(6) . ?
P2 Pd1 2.3242(6) . ?
Cl1 Pd1 2.3496(6) . ?
Cl2 Pd1 2.3507(6) . ?
C31 C35 1.443(3) . ?
C31 C32 1.450(3) . ?
C31 P31 1.815(2) . ?
C31 Fe31 2.020(2) . ?
C32 C33 1.435(3) . ?
C32 C41 1.494(3) . ?
C32 Fe31 2.038(2) . ?
C33 C34 1.425(3) . ?
C33 C42 1.492(3) . ?
C33 Fe31 2.066(2) . ?
C34 C35 1.424(3) . ?
C34 C43 1.501(3) . ?
C34 Fe31 2.069(2) . ?
C35 C44 1.493(3) . ?
C35 Fe31 2.036(2) . ?
C36 C37 1.444(3) . ?
C36 C40 1.453(3) . ?
C36 P32 1.819(2) . ?
C36 Fe31 2.016(2) . ?
C37 C38 1.431(3) . ?
C37 C45 1.498(3) . ?
C37 Fe31 2.046(2) . ?
C38 C39 1.418(3) . ?
C38 C46 1.497(3) . ?
C38 Fe31 2.064(2) . ?
C39 C40 1.427(3) . ?
C39 C47 1.500(3) . ?
C39 Fe31 2.064(2) . ?
C40 C48 1.498(3) . ?
C40 Fe31 2.030(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.532(3) . ?
C49 C50 1.537(3) . ?
C49 P31 1.838(2) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.528(3) . ?
C52 C54 1.537(3) . ?
C52 P31 1.871(2) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.528(3) . ?
C55 C57 1.530(3) . ?
C55 P32 1.876(2) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.526(3) . ?
C58 C59 1.541(3) . ?
C58 P32 1.851(2) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
P31 Pd31 2.3293(6) . ?
P32 Pd31 2.3190(6) . ?
Cl31 Pd31 2.3311(7) . ?
Cl32 Pd31 2.3448(6) . ?
C71 Cl72 1.742(3) . ?
C71 Cl71 1.773(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
 
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
C5 C1 C2 107.50(19) . . ?
C5 C1 P1 119.57(17) . . ?
C2 C1 P1 132.70(17) . . ?
C5 C1 Fe1 69.73(13) . . ?
C2 C1 Fe1 69.99(13) . . ?
P1 C1 Fe1 129.47(12) . . ?
C3 C2 C1 107.2(2) . . ?
C3 C2 C11 121.7(2) . . ?
C1 C2 C11 131.0(2) . . ?
C3 C2 Fe1 70.22(13) . . ?
C1 C2 Fe1 68.20(12) . . ?
C11 C2 Fe1 128.39(18) . . ?
C4 C3 C2 108.8(2) . . ?
C4 C3 C12 125.8(2) . . ?
C2 C3 C12 125.3(2) . . ?
C4 C3 Fe1 69.30(13) . . ?
C2 C3 Fe1 68.92(13) . . ?
C12 C3 Fe1 130.65(18) . . ?
C3 C4 C5 108.6(2) . . ?
C3 C4 C13 125.7(2) . . ?
C5 C4 C13 125.7(2) . . ?
C3 C4 Fe1 70.25(14) . . ?
C5 C4 Fe1 69.16(13) . . ?
C13 C4 Fe1 126.33(18) . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 C14 124.0(2) . . ?
C1 C5 C14 128.0(2) . . ?
C4 C5 Fe1 70.05(13) . . ?
C1 C5 Fe1 68.46(13) . . ?
C14 C5 Fe1 130.53(18) . . ?
C10 C6 C7 107.13(19) . . ?
C10 C6 P2 118.72(17) . . ?
C7 C6 P2 133.92(17) . . ?
C10 C6 Fe1 69.28(13) . . ?
C7 C6 Fe1 69.68(13) . . ?
P2 C6 Fe1 129.93(12) . . ?
C8 C7 C6 107.3(2) . . ?
C8 C7 C15 121.9(2) . . ?
C6 C7 C15 130.8(2) . . ?
C8 C7 Fe1 70.02(13) . . ?
C6 C7 Fe1 68.40(13) . . ?
C15 C7 Fe1 127.43(17) . . ?
C9 C8 C7 108.7(2) . . ?
C9 C8 C16 125.3(2) . . ?
C7 C8 C16 125.9(2) . . ?
C9 C8 Fe1 70.43(14) . . ?
C7 C8 Fe1 68.92(13) . . ?
C16 C8 Fe1 128.63(18) . . ?
C8 C9 C10 108.8(2) . . ?
C8 C9 C17 125.8(2) . . ?
C10 C9 C17 125.3(2) . . ?
C8 C9 Fe1 69.33(13) . . ?
C10 C9 Fe1 68.26(13) . . ?
C17 C9 Fe1 131.41(18) . . ?
C9 C10 C6 108.0(2) . . ?
C9 C10 C18 124.0(2) . . ?
C6 C10 C18 127.8(2) . . ?
C9 C10 Fe1 71.20(14) . . ?
C6 C10 Fe1 68.72(13) . . ?
C18 C10 Fe1 129.00(18) . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 110.8(2) . . ?
C21 C19 P1 114.28(17) . . ?
C20 C19 P1 113.34(17) . . ?
C21 C19 H19 105.9 . . ?
C20 C19 H19 105.9 . . ?
P1 C19 H19 105.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 108.58(19) . . ?
C23 C22 P1 111.03(16) . . ?
C24 C22 P1 117.40(17) . . ?
C23 C22 H22 106.4 . . ?
C24 C22 H22 106.4 . . ?
P1 C22 H22 106.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 110.8(2) . . ?
C26 C25 P2 114.85(16) . . ?
C27 C25 P2 113.50(16) . . ?
C26 C25 H25 105.6 . . ?
C27 C25 H25 105.6 . . ?
P2 C25 H25 105.6 . . ?
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 . . ?
C30 C28 C29 109.5(2) . . ?
C30 C28 P2 115.26(16) . . ?
C29 C28 P2 112.55(17) . . ?
C30 C28 H28 106.3 . . ?
C29 C28 H28 106.3 . . ?
P2 C28 H28 106.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 P1 C22 110.52(11) . . ?
C1 P1 C19 100.29(11) . . ?
C22 P1 C19 107.45(11) . . ?
C1 P1 Pd1 110.62(7) . . ?
C22 P1 Pd1 113.36(8) . . ?
C19 P1 Pd1 113.81(8) . . ?
C6 P2 C28 109.26(11) . . ?
C6 P2 C25 100.98(10) . . ?
C28 P2 C25 106.14(11) . . ?
C6 P2 Pd1 111.90(7) . . ?
C28 P2 Pd1 114.70(8) . . ?
C25 P2 Pd1 112.86(8) . . ?
C1 Fe1 C6 107.03(9) . . ?
C1 Fe1 C10 124.00(9) . . ?
C6 Fe1 C10 42.01(9) . . ?
C1 Fe1 C5 41.81(9) . . ?
C6 Fe1 C5 121.89(9) . . ?
C10 Fe1 C5 106.48(10) . . ?
C1 Fe1 C7 122.05(9) . . ?
C6 Fe1 C7 41.92(9) . . ?
C10 Fe1 C7 70.11(10) . . ?
C5 Fe1 C7 159.15(9) . . ?
C1 Fe1 C2 41.81(9) . . ?
C6 Fe1 C2 124.11(9) . . ?
C10 Fe1 C2 162.17(9) . . ?
C5 Fe1 C2 69.87(10) . . ?
C7 Fe1 C2 106.77(10) . . ?
C1 Fe1 C4 69.56(9) . . ?
C6 Fe1 C4 157.42(10) . . ?
C10 Fe1 C4 120.22(10) . . ?
C5 Fe1 C4 40.79(9) . . ?
C7 Fe1 C4 158.82(9) . . ?
C2 Fe1 C4 69.08(10) . . ?
C1 Fe1 C8 158.09(10) . . ?
C6 Fe1 C8 69.60(9) . . ?
C10 Fe1 C8 68.82(10) . . ?
C5 Fe1 C8 158.40(10) . . ?
C7 Fe1 C8 41.05(9) . . ?
C2 Fe1 C8 121.03(10) . . ?
C4 Fe1 C8 121.98(9) . . ?
C1 Fe1 C3 69.32(9) . . ?
C6 Fe1 C3 160.98(10) . . ?
C10 Fe1 C3 155.48(10) . . ?
C5 Fe1 C3 68.61(10) . . ?
C7 Fe1 C3 123.06(10) . . ?
C2 Fe1 C3 40.86(9) . . ?
C4 Fe1 C3 40.45(10) . . ?
C8 Fe1 C3 106.46(10) . . ?
C1 Fe1 C9 160.50(10) . . ?
C6 Fe1 C9 69.23(9) . . ?
C10 Fe1 C9 40.54(9) . . ?
C5 Fe1 C9 122.73(10) . . ?
C7 Fe1 C9 68.75(10) . . ?
C2 Fe1 C9 156.06(9) . . ?
C4 Fe1 C9 106.16(10) . . ?
C8 Fe1 C9 40.24(10) . . ?
C3 Fe1 C9 120.50(10) . . ?
P2 Pd1 P1 96.62(2) . . ?
P2 Pd1 Cl1 173.12(2) . . ?
P1 Pd1 Cl1 90.09(2) . . ?
P2 Pd1 Cl2 89.64(2) . . ?
P1 Pd1 Cl2 172.47(2) . . ?
Cl1 Pd1 Cl2 83.56(2) . . ?
C35 C31 C32 108.02(19) . . ?
C35 C31 P31 118.23(17) . . ?
C32 C31 P31 133.52(17) . . ?
C35 C31 Fe31 69.76(12) . . ?
C32 C31 Fe31 69.73(12) . . ?
P31 C31 Fe31 129.87(12) . . ?
C33 C32 C31 106.6(2) . . ?
C33 C32 C41 121.7(2) . . ?
C31 C32 C41 131.7(2) . . ?
C33 C32 Fe31 70.57(13) . . ?
C31 C32 Fe31 68.39(12) . . ?
C41 C32 Fe31 125.42(16) . . ?
C34 C33 C32 109.2(2) . . ?
C34 C33 C42 125.7(2) . . ?
C32 C33 C42 125.0(2) . . ?
C34 C33 Fe31 69.97(13) . . ?
C32 C33 Fe31 68.51(13) . . ?
C42 C33 Fe31 130.75(17) . . ?
C35 C34 C33 108.2(2) . . ?
C35 C34 C43 125.3(2) . . ?
C33 C34 C43 126.5(2) . . ?
C35 C34 Fe31 68.46(13) . . ?
C33 C34 Fe31 69.73(13) . . ?
C43 C34 Fe31 130.00(17) . . ?
C34 C35 C31 108.0(2) . . ?
C34 C35 C44 124.2(2) . . ?
C31 C35 C44 127.7(2) . . ?
C34 C35 Fe31 70.94(13) . . ?
C31 C35 Fe31 68.57(12) . . ?
C44 C35 Fe31 129.44(17) . . ?
C37 C36 C40 107.61(19) . . ?
C37 C36 P32 133.62(17) . . ?
C40 C36 P32 118.45(17) . . ?
C37 C36 Fe31 70.27(12) . . ?
C40 C36 Fe31 69.45(12) . . ?
P32 C36 Fe31 130.16(12) . . ?
C38 C37 C36 107.4(2) . . ?
C38 C37 C45 122.3(2) . . ?
C36 C37 C45 130.3(2) . . ?
C38 C37 Fe31 70.32(13) . . ?
C36 C37 Fe31 68.09(12) . . ?
C45 C37 Fe31 128.89(16) . . ?
C39 C38 C37 108.9(2) . . ?
C39 C38 C46 124.7(2) . . ?
C37 C38 C46 126.4(2) . . ?
C39 C38 Fe31 69.88(13) . . ?
C37 C38 Fe31 68.93(12) . . ?
C46 C38 Fe31 128.44(16) . . ?
C38 C39 C40 108.7(2) . . ?
C38 C39 C47 125.2(2) . . ?
C40 C39 C47 126.0(2) . . ?
C38 C39 Fe31 69.94(13) . . ?
C40 C39 Fe31 68.32(13) . . ?
C47 C39 Fe31 129.81(17) . . ?
C39 C40 C36 107.5(2) . . ?
C39 C40 C48 124.4(2) . . ?
C36 C40 C48 128.0(2) . . ?
C39 C40 Fe31 70.88(13) . . ?
C36 C40 Fe31 68.47(12) . . ?
C48 C40 Fe31 129.57(17) . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C43 H43A 109.5 . . ?
C34 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C34 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C44 H44A 109.5 . . ?
C35 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C35 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C38 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C50 110.1(2) . . ?
C51 C49 P31 116.31(17) . . ?
C50 C49 P31 111.48(17) . . ?
C51 C49 H49 106.1 . . ?
C50 C49 H49 106.1 . . ?
P31 C49 H49 106.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C54 109.6(2) . . ?
C53 C52 P31 115.21(17) . . ?
C54 C52 P31 113.52(18) . . ?
C53 C52 H52 105.9 . . ?
C54 C52 H52 105.9 . . ?
P31 C52 H52 105.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C57 108.7(2) . . ?
C56 C55 P32 115.82(18) . . ?
C57 C55 P32 113.46(17) . . ?
C56 C55 H55 106.0 . . ?
C57 C55 H55 106.0 . . ?
P32 C55 H55 106.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C59 108.9(2) . . ?
C60 C58 P32 117.80(17) . . ?
C59 C58 P32 109.83(16) . . ?
C60 C58 H58 106.6 . . ?
C59 C58 H58 106.6 . . ?
P32 C58 H58 106.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C31 P31 C49 107.74(11) . . ?
C31 P31 C52 101.65(10) . . ?
C49 P31 C52 107.79(11) . . ?
C31 P31 Pd31 113.39(7) . . ?
C49 P31 Pd31 112.63(8) . . ?
C52 P31 Pd31 112.91(8) . . ?
C36 P32 C58 112.63(10) . . ?
C36 P32 C55 99.09(10) . . ?
C58 P32 C55 106.73(11) . . ?
C36 P32 Pd31 113.38(7) . . ?
C58 P32 Pd31 109.07(8) . . ?
C55 P32 Pd31 115.57(8) . . ?
C36 Fe31 C31 106.60(9) . . ?
C36 Fe31 C40 42.08(9) . . ?
C31 Fe31 C40 122.69(9) . . ?
C36 Fe31 C35 122.27(9) . . ?
C31 Fe31 C35 41.67(9) . . ?
C40 Fe31 C35 106.11(9) . . ?
C36 Fe31 C32 122.59(9) . . ?
C31 Fe31 C32 41.87(9) . . ?
C40 Fe31 C32 160.34(9) . . ?
C35 Fe31 C32 70.13(9) . . ?
C36 Fe31 C37 41.64(9) . . ?
C31 Fe31 C37 122.62(9) . . ?
C40 Fe31 C37 70.01(9) . . ?
C35 Fe31 C37 159.69(9) . . ?
C32 Fe31 C37 106.49(9) . . ?
C36 Fe31 C39 69.36(9) . . ?
C31 Fe31 C39 159.29(10) . . ?
C40 Fe31 C39 40.80(9) . . ?
C35 Fe31 C39 122.12(10) . . ?
C32 Fe31 C39 157.42(10) . . ?
C37 Fe31 C39 68.66(9) . . ?
C36 Fe31 C38 69.19(9) . . ?
C31 Fe31 C38 159.09(9) . . ?
C40 Fe31 C38 68.74(9) . . ?
C35 Fe31 C38 157.93(10) . . ?
C32 Fe31 C38 121.94(9) . . ?
C37 Fe31 C38 40.75(9) . . ?
C39 Fe31 C38 40.18(10) . . ?
C36 Fe31 C33 159.66(9) . . ?
C31 Fe31 C33 68.97(9) . . ?
C40 Fe31 C33 157.08(10) . . ?
C35 Fe31 C33 68.46(9) . . ?
C32 Fe31 C33 40.92(9) . . ?
C37 Fe31 C33 122.81(9) . . ?
C39 Fe31 C33 121.84(9) . . ?
C38 Fe31 C33 107.48(9) . . ?
C36 Fe31 C34 158.46(9) . . ?
C31 Fe31 C34 69.09(9) . . ?
C40 Fe31 C34 121.24(9) . . ?
C35 Fe31 C34 40.60(9) . . ?
C32 Fe31 C34 69.15(9) . . ?
C37 Fe31 C34 158.42(9) . . ?
C39 Fe31 C34 106.82(9) . . ?
C38 Fe31 C34 122.37(9) . . ?
C33 Fe31 C34 40.31(9) . . ?
P32 Pd31 P31 96.66(2) . . ?
P32 Pd31 Cl31 173.26(2) . . ?
P31 Pd31 Cl31 89.87(2) . . ?
P32 Pd31 Cl32 89.33(2) . . ?
P31 Pd31 Cl32 173.90(2) . . ?
Cl31 Pd31 Cl32 84.18(2) . . ?
Cl72 C71 Cl71 111.47(15) . . ?
Cl72 C71 H71A 109.3 . . ?
Cl71 C71 H71A 109.3 . . ?
Cl72 C71 H71B 109.3 . . ?
Cl71 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
 
_diffrn_measured_fraction_theta_max    0.990
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.990
_refine_diff_density_max    0.517
_refine_diff_density_min   -0.698
_refine_diff_density_rms    0.087
