data_s93
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. Ian Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C38 H76 Cl2 Fe O6 P2 Pd'
_chemical_formula_weight          924.08
 
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'
 'O'  'O'   0.0106   0.0060
 '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                    23.024(2)
_cell_length_b                    12.4019(6)
_cell_length_c                    15.5740(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  109.102(7)
_cell_angle_gamma                 90.00
_cell_volume                      4202.1(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9833
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Sheet
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.24
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.461
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1952
_exptl_absorpt_coefficient_mu     1.019
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7920
_exptl_absorpt_correction_T_max   0.9799
_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             42389
_diffrn_reflns_av_R_equivalents   0.0319
_diffrn_reflns_av_sigmaI/netI     0.0326
_diffrn_reflns_limit_h_min        -29
_diffrn_reflns_limit_h_max        29
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.16
_diffrn_reflns_theta_max          27.48
_reflns_number_total              9597
_reflns_number_gt                 8501
_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)+(0.0323P)²+6.3876P] 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          9597
_refine_ls_number_parameters      503
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.0389
_refine_ls_R_factor_gt            0.0320
_refine_ls_wR_factor_ref          0.0799
_refine_ls_wR_factor_gt           0.0765
_refine_ls_goodness_of_fit_ref    1.033
_refine_ls_restrained_S_all       1.033
_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 0.86467(9) 0.02352(18) 0.08405(14) 0.0120(4) Uani 1 1 d . . .
C2 C 0.84508(9) 0.01159(18) -0.01447(14) 0.0131(4) Uani 1 1 d . . .
C3 C 0.84284(10) -0.10050(19) -0.03456(15) 0.0159(4) Uani 1 1 d . . .
C4 C 0.85845(10) -0.15903(18) 0.04799(16) 0.0178(5) Uani 1 1 d . . .
C5 C 0.87147(10) -0.08404(17) 0.12197(15) 0.0139(4) Uani 1 1 d . . .
C6 C 0.69687(9) 0.00975(17) 0.00128(14) 0.0122(4) Uani 1 1 d . . .
C7 C 0.69579(9) -0.08162(18) -0.05749(15) 0.0141(4) Uani 1 1 d . . .
C8 C 0.71092(10) -0.17548(18) -0.00234(16) 0.0171(5) Uani 1 1 d . . .
C9 C 0.72340(10) -0.14498(19) 0.08988(16) 0.0183(5) Uani 1 1 d . . .
C10 C 0.71516(10) -0.03188(19) 0.09432(14) 0.0151(4) Uani 1 1 d . . .
C11 C 0.83344(10) 0.09702(19) -0.08618(14) 0.0161(4) Uani 1 1 d . . .
H11A H 0.8625 0.0885 -0.1197 0.024 Uiso 1 1 calc R . .
H11B H 0.8388 0.1683 -0.0575 0.024 Uiso 1 1 calc R . .
H11C H 0.7913 0.0902 -0.1283 0.024 Uiso 1 1 calc R . .
C12 C 0.83031(11) -0.1495(2) -0.12659(17) 0.0235(5) Uani 1 1 d . . .
H12A H 0.8693 -0.1699 -0.1349 0.035 Uiso 1 1 calc R . .
H12B H 0.8089 -0.0970 -0.1733 0.035 Uiso 1 1 calc R . .
H12C H 0.8045 -0.2137 -0.1320 0.035 Uiso 1 1 calc R . .
C13 C 0.86378(12) -0.2791(2) 0.0562(2) 0.0292(6) Uani 1 1 d . . .
H13A H 0.8361 -0.3124 0.0008 0.044 Uiso 1 1 calc R . .
H13B H 0.8525 -0.3028 0.1086 0.044 Uiso 1 1 calc R . .
H13C H 0.9062 -0.3007 0.0645 0.044 Uiso 1 1 calc R . .
C14 C 0.89156(11) -0.11875(19) 0.21934(16) 0.0198(5) Uani 1 1 d . . .
H14A H 0.8793 -0.1938 0.2231 0.030 Uiso 1 1 calc R . .
H14B H 0.8722 -0.0725 0.2532 0.030 Uiso 1 1 calc R . .
H14C H 0.9364 -0.1127 0.2455 0.030 Uiso 1 1 calc R . .
C15 C 0.68045(11) -0.0855(2) -0.15836(15) 0.0196(5) Uani 1 1 d . . .
H15A H 0.6982 -0.1506 -0.1753 0.029 Uiso 1 1 calc R . .
H15B H 0.6973 -0.0217 -0.1788 0.029 Uiso 1 1 calc R . .
H15C H 0.6357 -0.0867 -0.1872 0.029 Uiso 1 1 calc R . .
C16 C 0.70817(12) -0.2882(2) -0.03631(18) 0.0252(5) Uani 1 1 d . . .
H16A H 0.7343 -0.3344 0.0119 0.038 Uiso 1 1 calc R . .
H16B H 0.7227 -0.2901 -0.0888 0.038 Uiso 1 1 calc R . .
H16C H 0.6657 -0.3141 -0.0544 0.038 Uiso 1 1 calc R . .
C17 C 0.73887(12) -0.2197(2) 0.16947(18) 0.0269(6) Uani 1 1 d . . .
H17A H 0.7017 -0.2354 0.1846 0.040 Uiso 1 1 calc R . .
H17B H 0.7695 -0.1857 0.2217 0.040 Uiso 1 1 calc R . .
H17C H 0.7556 -0.2869 0.1543 0.040 Uiso 1 1 calc R . .
C18 C 0.71685(11) 0.0214(2) 0.18131(15) 0.0188(5) Uani 1 1 d . . .
H18A H 0.6766 0.0146 0.1894 0.028 Uiso 1 1 calc R . .
H18B H 0.7270 0.0978 0.1793 0.028 Uiso 1 1 calc R . .
H18C H 0.7481 -0.0135 0.2323 0.028 Uiso 1 1 calc R . .
C19 C 0.97795(10) 0.13887(19) 0.12459(15) 0.0157(4) Uani 1 1 d . . .
H19 H 1.0020 0.2018 0.1581 0.019 Uiso 1 1 calc R . .
C20 C 0.97595(11) 0.1496(2) 0.02601(15) 0.0214(5) Uani 1 1 d . . .
H20A H 1.0178 0.1593 0.0242 0.032 Uiso 1 1 calc R . .
H20B H 0.9508 0.2121 -0.0019 0.032 Uiso 1 1 calc R . .
H20C H 0.9580 0.0842 -0.0076 0.032 Uiso 1 1 calc R . .
C21 C 1.01351(11) 0.0377(2) 0.16769(17) 0.0227(5) Uani 1 1 d . . .
H21A H 0.9904 -0.0265 0.1389 0.034 Uiso 1 1 calc R . .
H21B H 1.0191 0.0368 0.2328 0.034 Uiso 1 1 calc R . .
H21C H 1.0538 0.0378 0.1590 0.034 Uiso 1 1 calc R . .
C22 C 0.92100(10) 0.13562(19) 0.26253(14) 0.0150(4) Uani 1 1 d . . .
H22 H 0.9419 0.0647 0.2815 0.018 Uiso 1 1 calc R . .
C23 C 0.86551(11) 0.1403(2) 0.29530(16) 0.0216(5) Uani 1 1 d . . .
H23A H 0.8783 0.1217 0.3600 0.032 Uiso 1 1 calc R . .
H23B H 0.8343 0.0889 0.2606 0.032 Uiso 1 1 calc R . .
H23C H 0.8483 0.2133 0.2864 0.032 Uiso 1 1 calc R . .
C24 C 0.96616(12) 0.2248(2) 0.30908(16) 0.0267(6) Uani 1 1 d . . .
H24A H 0.9474 0.2953 0.2890 0.040 Uiso 1 1 calc R . .
H24B H 1.0037 0.2177 0.2930 0.040 Uiso 1 1 calc R . .
H24C H 0.9764 0.2186 0.3751 0.040 Uiso 1 1 calc R . .
C25 C 0.61379(10) 0.1563(2) -0.14981(15) 0.0170(5) Uani 1 1 d . . .
H25 H 0.5935 0.2276 -0.1500 0.020 Uiso 1 1 calc R . .
C26 C 0.64533(12) 0.1702(2) -0.22208(16) 0.0217(5) Uani 1 1 d . . .
H26A H 0.6481 0.1001 -0.2495 0.032 Uiso 1 1 calc R . .
H26B H 0.6867 0.1995 -0.1936 0.032 Uiso 1 1 calc R . .
H26C H 0.6213 0.2200 -0.2693 0.032 Uiso 1 1 calc R . .
C27 C 0.55960(11) 0.0769(2) -0.17890(17) 0.0258(5) Uani 1 1 d . . .
H27A H 0.5457 0.0684 -0.2451 0.039 Uiso 1 1 calc R . .
H27B H 0.5258 0.1049 -0.1602 0.039 Uiso 1 1 calc R . .
H27C H 0.5728 0.0069 -0.1499 0.039 Uiso 1 1 calc R . .
C28 C 0.61267(10) 0.16401(19) 0.03712(16) 0.0175(5) Uani 1 1 d . . .
H28 H 0.6403 0.1728 0.1013 0.021 Uiso 1 1 calc R . .
C29 C 0.57080(11) 0.0672(2) 0.03657(18) 0.0242(5) Uani 1 1 d . . .
H29A H 0.5538 0.0748 0.0863 0.036 Uiso 1 1 calc R . .
H29B H 0.5948 0.0005 0.0446 0.036 Uiso 1 1 calc R . .
H29C H 0.5372 0.0648 -0.0216 0.036 Uiso 1 1 calc R . .
C30 C 0.57455(11) 0.2679(2) 0.01235(18) 0.0244(5) Uani 1 1 d . . .
H30A H 0.5463 0.2627 -0.0501 0.037 Uiso 1 1 calc R . .
H30B H 0.6021 0.3296 0.0174 0.037 Uiso 1 1 calc R . .
H30C H 0.5510 0.2777 0.0540 0.037 Uiso 1 1 calc R . .
C31 C 0.72384(9) 0.24397(17) -0.01411(14) 0.0126(4) Uani 1 1 d . . .
H31 H 0.7498 0.2183 -0.0505 0.015 Uiso 1 1 calc R . .
C32 C 0.76764(9) 0.24940(18) 0.08440(14) 0.0127(4) Uani 1 1 d . . .
H32 H 0.7736 0.1747 0.1100 0.015 Uiso 1 1 calc R . .
C33 C 0.74533(11) 0.32130(18) 0.14726(15) 0.0169(5) Uani 1 1 d . . .
H33A H 0.7669 0.2994 0.2109 0.020 Uiso 1 1 calc R . .
H33B H 0.7009 0.3082 0.1346 0.020 Uiso 1 1 calc R . .
C34 C 0.75526(11) 0.44298(19) 0.13844(16) 0.0206(5) Uani 1 1 d . . .
H34A H 0.7164 0.4758 0.0994 0.025 Uiso 1 1 calc R . .
H34B H 0.7660 0.4767 0.1993 0.025 Uiso 1 1 calc R . .
C35 C 0.80539(11) 0.46678(18) 0.09853(16) 0.0187(5) Uani 1 1 d . . .
H35 H 0.8433 0.4919 0.1396 0.022 Uiso 1 1 calc R . .
C36 C 0.80238(11) 0.45623(18) 0.01010(16) 0.0177(5) Uani 1 1 d . . .
H36 H 0.8394 0.4710 -0.0021 0.021 Uiso 1 1 calc R . .
C37 C 0.74847(11) 0.42445(19) -0.07069(15) 0.0172(5) Uani 1 1 d . . .
H37A H 0.7646 0.3862 -0.1139 0.021 Uiso 1 1 calc R . .
H37B H 0.7287 0.4915 -0.1010 0.021 Uiso 1 1 calc R . .
C38 C 0.69844(10) 0.35403(18) -0.05540(15) 0.0165(4) Uani 1 1 d . . .
H38A H 0.6654 0.3426 -0.1141 0.020 Uiso 1 1 calc R . .
H38B H 0.6804 0.3917 -0.0141 0.020 Uiso 1 1 calc R . .
P1 P 0.90079(2) 0.14720(4) 0.13774(4) 0.01042(11) Uani 1 1 d . . .
P2 P 0.66295(2) 0.14065(5) -0.03154(4) 0.01169(11) Uani 1 1 d . . .
Cl1 Cl 0.94745(3) 0.40446(5) 0.10445(4) 0.02425(13) Uani 1 1 d . . .
Fe1 Fe 0.782437(14) -0.06229(2) 0.03533(2) 0.01125(7) Uani 1 1 d . . .
Pd1 Pd 0.852376(7) 0.310353(13) 0.089815(11) 0.01215(5) Uani 1 1 d . . .
Cl11 Cl 0.53826(3) -0.22448(6) -0.14632(5) 0.03168(15) Uani 1 1 d . . .
O51 O 0.56938(9) 0.42047(18) -0.22712(15) 0.0357(5) Uani 1 1 d D . .
H51A H 0.5383(12) 0.387(3) -0.2627(19) 0.054 Uiso 1 1 d D . .
H51B H 0.5550(15) 0.449(3) -0.1895(19) 0.054 Uiso 1 1 d D . .
O52 O 0.60190(10) -0.13370(19) 0.23161(16) 0.0408(5) Uani 1 1 d D . .
H52A H 0.5868(17) -0.179(2) 0.259(2) 0.061 Uiso 1 1 d D . .
H52B H 0.5925(18) -0.0721(16) 0.246(3) 0.061 Uiso 1 1 d D . .
O53 O 0.58855(12) -0.2512(2) 0.07435(16) 0.0485(6) Uani 1 1 d D . .
H53A H 0.5756(19) -0.220(3) 0.0239(14) 0.073 Uiso 1 1 d D . .
H53B H 0.585(2) -0.207(3) 0.1130(19) 0.073 Uiso 1 1 d D . .
O54 O 0.46748(11) 0.03113(17) -0.40401(14) 0.0398(5) Uani 1 1 d D . .
H54A H 0.4444(15) 0.025(3) -0.4583(14) 0.060 Uiso 1 1 d D . .
H54B H 0.4630(17) 0.0967(17) -0.391(2) 0.060 Uiso 1 1 d D . .
O55 O 0.58828(12) 0.52887(19) 0.09283(15) 0.0453(6) Uani 1 1 d D . .
H55A H 0.5562(13) 0.527(3) 0.109(3) 0.068 Uiso 1 1 d D . .
H55B H 0.5949(17) 0.5947(17) 0.090(3) 0.068 Uiso 1 1 d D . .
O56 O 1.07159(16) 0.4238(4) 0.0578(3) 0.0981(12) Uani 1 1 d D . .
H56A H 1.0383(14) 0.414(6) 0.069(4) 0.147 Uiso 1 1 d D . .
H56B H 1.061(2) 0.452(5) 0.005(2) 0.147 Uiso 1 1 d 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 1.458(3) . ?
C1 P1 1.813(2) . ?
C1 Fe1 2.086(2) . ?
C2 C3 1.422(3) . ?
C2 C11 1.499(3) . ?
C2 Fe1 2.062(2) . ?
C3 C4 1.416(3) . ?
C3 C12 1.495(3) . ?
C3 Fe1 2.082(2) . ?
C4 C5 1.434(3) . ?
C4 C13 1.496(3) . ?
C4 Fe1 2.077(2) . ?
C5 C14 1.497(3) . ?
C5 Fe1 2.070(2) . ?
C6 C7 1.452(3) . ?
C6 C10 1.464(3) . ?
C6 P2 1.801(2) . ?
C6 Fe1 2.068(2) . ?
C7 C8 1.421(3) . ?
C7 C15 1.494(3) . ?
C7 Fe1 2.059(2) . ?
C8 C9 1.421(3) . ?
C8 C16 1.488(3) . ?
C8 Fe1 2.096(2) . ?
C9 C10 1.420(3) . ?
C9 C17 1.494(3) . ?
C9 Fe1 2.092(2) . ?
C10 C18 1.496(3) . ?
C10 Fe1 2.078(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 C20 1.527(3) . ?
C19 C21 1.528(3) . ?
C19 P1 1.856(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 1.524(3) . ?
C22 C24 1.529(3) . ?
C22 P1 1.850(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 1.536(3) . ?
C25 C27 1.537(3) . ?
C25 P2 1.830(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 1.535(3) . ?
C28 C29 1.538(3) . ?
C28 P2 1.838(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 . ?
C31 C32 1.537(3) . ?
C31 C38 1.540(3) . ?
C31 P2 1.852(2) . ?
C31 H31 1.0000 . ?
C32 C33 1.532(3) . ?
C32 Pd1 2.068(2) . ?
C32 H32 1.0000 . ?
C33 C34 1.539(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.508(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.362(3) . ?
C35 Pd1 2.247(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.502(3) . ?
C36 Pd1 2.281(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.525(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
P1 Pd1 2.3128(6) . ?
Cl1 Pd1 2.4246(6) . ?
O51 H51A 0.855(17) . ?
O51 H51B 0.841(17) . ?
O52 H52A 0.845(18) . ?
O52 H52B 0.842(18) . ?
O53 H53A 0.839(18) . ?
O53 H53B 0.837(18) . ?
O54 H54A 0.842(17) . ?
O54 H54B 0.852(18) . ?
O55 H55A 0.852(18) . ?
O55 H55B 0.834(18) . ?
O56 H56A 0.847(5) . ?
O56 H56B 0.849(5) . ?
 
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 106.91(18) . . ?
C5 C1 P1 128.30(16) . . ?
C2 C1 P1 120.55(16) . . ?
C5 C1 Fe1 69.02(12) . . ?
C2 C1 Fe1 68.54(12) . . ?
P1 C1 Fe1 145.47(12) . . ?
C3 C2 C1 107.89(19) . . ?
C3 C2 C11 122.85(19) . . ?
C1 C2 C11 129.1(2) . . ?
C3 C2 Fe1 70.67(13) . . ?
C1 C2 Fe1 70.31(12) . . ?
C11 C2 Fe1 128.16(15) . . ?
C4 C3 C2 108.73(19) . . ?
C4 C3 C12 125.0(2) . . ?
C2 C3 C12 126.1(2) . . ?
C4 C3 Fe1 69.92(13) . . ?
C2 C3 Fe1 69.20(12) . . ?
C12 C3 Fe1 129.89(16) . . ?
C3 C4 C5 108.7(2) . . ?
C3 C4 C13 125.2(2) . . ?
C5 C4 C13 126.0(2) . . ?
C3 C4 Fe1 70.26(13) . . ?
C5 C4 Fe1 69.50(12) . . ?
C13 C4 Fe1 128.75(18) . . ?
C4 C5 C1 107.69(19) . . ?
C4 C5 C14 122.8(2) . . ?
C1 C5 C14 129.4(2) . . ?
C4 C5 Fe1 70.05(12) . . ?
C1 C5 Fe1 70.25(12) . . ?
C14 C5 Fe1 127.57(16) . . ?
C7 C6 C10 106.78(19) . . ?
C7 C6 P2 127.46(16) . . ?
C10 C6 P2 123.78(16) . . ?
C7 C6 Fe1 69.07(12) . . ?
C10 C6 Fe1 69.67(12) . . ?
P2 C6 Fe1 138.61(12) . . ?
C8 C7 C6 107.95(19) . . ?
C8 C7 C15 122.4(2) . . ?
C6 C7 C15 129.6(2) . . ?
C8 C7 Fe1 71.42(12) . . ?
C6 C7 Fe1 69.74(12) . . ?
C15 C7 Fe1 125.69(16) . . ?
C9 C8 C7 108.8(2) . . ?
C9 C8 C16 125.5(2) . . ?
C7 C8 C16 125.5(2) . . ?
C9 C8 Fe1 70.01(13) . . ?
C7 C8 Fe1 68.60(12) . . ?
C16 C8 Fe1 131.79(17) . . ?
C10 C9 C8 109.0(2) . . ?
C10 C9 C17 124.8(2) . . ?
C8 C9 C17 126.0(2) . . ?
C10 C9 Fe1 69.55(13) . . ?
C8 C9 Fe1 70.33(13) . . ?
C17 C9 Fe1 129.09(17) . . ?
C9 C10 C6 107.44(19) . . ?
C9 C10 C18 121.0(2) . . ?
C6 C10 C18 130.9(2) . . ?
C9 C10 Fe1 70.63(13) . . ?
C6 C10 Fe1 68.97(12) . . ?
C18 C10 Fe1 132.70(15) . . ?
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 . . ?
C20 C19 C21 110.41(19) . . ?
C20 C19 P1 113.02(15) . . ?
C21 C19 P1 113.06(16) . . ?
C20 C19 H19 106.6 . . ?
C21 C19 H19 106.6 . . ?
P1 C19 H19 106.6 . . ?
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 109.15(19) . . ?
C23 C22 P1 113.49(15) . . ?
C24 C22 P1 109.90(16) . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
P1 C22 H22 108.0 . . ?
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 112.9(2) . . ?
C26 C25 P2 117.69(16) . . ?
C27 C25 P2 113.81(16) . . ?
C26 C25 H25 103.4 . . ?
C27 C25 H25 103.4 . . ?
P2 C25 H25 103.4 . . ?
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 110.35(19) . . ?
C30 C28 P2 113.78(16) . . ?
C29 C28 P2 112.76(17) . . ?
C30 C28 H28 106.5 . . ?
C29 C28 H28 106.5 . . ?
P2 C28 H28 106.5 . . ?
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 . . ?
C32 C31 C38 114.41(18) . . ?
C32 C31 P2 113.23(14) . . ?
C38 C31 P2 112.72(14) . . ?
C32 C31 H31 105.1 . . ?
C38 C31 H31 105.1 . . ?
P2 C31 H31 105.1 . . ?
C33 C32 C31 114.57(18) . . ?
C33 C32 Pd1 105.69(14) . . ?
C31 C32 Pd1 111.02(14) . . ?
C33 C32 H32 108.5 . . ?
C31 C32 H32 108.5 . . ?
Pd1 C32 H32 108.5 . . ?
C32 C33 C34 115.02(19) . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 112.62(19) . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 127.2(2) . . ?
C36 C35 Pd1 73.88(13) . . ?
C34 C35 Pd1 107.72(15) . . ?
C36 C35 H35 116.4 . . ?
C34 C35 H35 116.4 . . ?
Pd1 C35 H35 88.3 . . ?
C35 C36 C37 128.8(2) . . ?
C35 C36 Pd1 71.11(13) . . ?
C37 C36 Pd1 112.28(15) . . ?
C35 C36 H36 115.6 . . ?
C37 C36 H36 115.6 . . ?
Pd1 C36 H36 86.3 . . ?
C36 C37 C38 118.60(19) . . ?
C36 C37 H37A 107.7 . . ?
C38 C37 H37A 107.7 . . ?
C36 C37 H37B 107.7 . . ?
C38 C37 H37B 107.7 . . ?
H37A C37 H37B 107.1 . . ?
C37 C38 C31 111.70(18) . . ?
C37 C38 H38A 109.3 . . ?
C31 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C31 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C1 P1 C22 109.78(10) . . ?
C1 P1 C19 102.30(10) . . ?
C22 P1 C19 101.00(10) . . ?
C1 P1 Pd1 119.43(7) . . ?
C22 P1 Pd1 109.63(8) . . ?
C19 P1 Pd1 113.00(8) . . ?
C6 P2 C25 116.70(10) . . ?
C6 P2 C28 105.91(10) . . ?
C25 P2 C28 105.61(11) . . ?
C6 P2 C31 110.17(10) . . ?
C25 P2 C31 105.26(10) . . ?
C28 P2 C31 113.35(10) . . ?
C7 Fe1 C2 115.07(9) . . ?
C7 Fe1 C6 41.19(8) . . ?
C2 Fe1 C6 115.87(8) . . ?
C7 Fe1 C5 165.40(9) . . ?
C2 Fe1 C5 68.77(8) . . ?
C6 Fe1 C5 151.70(9) . . ?
C7 Fe1 C4 126.30(9) . . ?
C2 Fe1 C4 67.74(9) . . ?
C6 Fe1 C4 167.45(9) . . ?
C5 Fe1 C4 40.46(9) . . ?
C7 Fe1 C10 68.92(9) . . ?
C2 Fe1 C10 143.12(9) . . ?
C6 Fe1 C10 41.36(8) . . ?
C5 Fe1 C10 117.26(9) . . ?
C4 Fe1 C10 142.16(9) . . ?
C7 Fe1 C3 105.42(9) . . ?
C2 Fe1 C3 40.13(9) . . ?
C6 Fe1 C3 135.03(9) . . ?
C5 Fe1 C3 67.83(9) . . ?
C4 Fe1 C3 39.82(9) . . ?
C10 Fe1 C3 174.11(9) . . ?
C7 Fe1 C1 150.47(9) . . ?
C2 Fe1 C1 41.15(8) . . ?
C6 Fe1 C1 123.22(9) . . ?
C5 Fe1 C1 40.73(8) . . ?
C4 Fe1 C1 67.91(9) . . ?
C10 Fe1 C1 117.76(8) . . ?
C3 Fe1 C1 67.93(8) . . ?
C7 Fe1 C9 67.61(9) . . ?
C2 Fe1 C9 176.16(9) . . ?
C6 Fe1 C9 67.97(9) . . ?
C5 Fe1 C9 107.93(9) . . ?
C4 Fe1 C9 108.52(9) . . ?
C10 Fe1 C9 39.82(9) . . ?
C3 Fe1 C9 137.28(9) . . ?
C1 Fe1 C9 137.33(9) . . ?
C7 Fe1 C8 39.98(9) . . ?
C2 Fe1 C8 140.74(9) . . ?
C6 Fe1 C8 67.81(9) . . ?
C5 Fe1 C8 127.94(9) . . ?
C4 Fe1 C8 101.54(9) . . ?
C10 Fe1 C8 67.31(9) . . ?
C3 Fe1 C8 107.41(9) . . ?
C1 Fe1 C8 168.43(9) . . ?
C9 Fe1 C8 39.66(9) . . ?
C32 Pd1 C35 81.47(9) . . ?
C32 Pd1 C36 88.07(8) . . ?
C35 Pd1 C36 35.01(9) . . ?
C32 Pd1 P1 92.41(6) . . ?
C35 Pd1 P1 157.91(6) . . ?
C36 Pd1 P1 166.78(6) . . ?
C32 Pd1 Cl1 172.03(6) . . ?
C35 Pd1 Cl1 90.94(6) . . ?
C36 Pd1 Cl1 87.06(6) . . ?
P1 Pd1 Cl1 93.77(2) . . ?
H51A O51 H51B 103(2) . . ?
H52A O52 H52B 107(3) . . ?
H53A O53 H53B 107(3) . . ?
H54A O54 H54B 104(2) . . ?
H55A O55 H55B 103(3) . . ?
H56A O56 H56B 105.5(9) . . ?
 
loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
O51 H51A Cl11  0.855(17) 2.323(18) 3.172(2) 172(3) 2_654
O51 H51B O54  0.841(17) 1.978(17) 2.812(3) 171(3) 2_654
O52 H52A Cl11  0.845(18) 2.44(2) 3.268(2) 168(3) 4_556
O52 H52B O51  0.842(18) 2.037(18) 2.878(3) 177(4) 4_566
O53 H53A Cl11  0.839(18) 2.50(2) 3.264(2) 151(3) .
O53 H53B O52  0.837(18) 1.98(2) 2.779(3) 159(4) .
O54 H54A O55  0.842(17) 1.98(2) 2.797(3) 163(4) 2_644
O54 H54B Cl11  0.852(18) 2.295(18) 3.144(2) 174(4) 2_654
O55 H55A O54  0.852(18) 2.11(2) 2.895(4) 152(4) 4_566
O55 H55B O53  0.834(18) 1.93(2) 2.743(3) 166(4) 1_565
O56 H56A Cl1  0.847(5) 2.336(10) 3.180(4) 174(7) .
O56 H56B Cl1  0.849(5) 2.43(3) 3.224(4) 156(7) 3_765
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.514
_refine_diff_density_min   -0.925
_refine_diff_density_rms    0.080
