#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:24:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179749 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/45/7004588.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_7004588
loop_
_publ_author_name
'Dell'Anna, Maria Michela'
'Mastrorilli, Piero'
'Nobile, Cosimo Francesco'
'Calmuschi-Cula, Beatrice'
'Englert, Ulli'
'Peruzzini, Maurizio'
_publ_section_title
;
 Reactivity of mononuclear Pd(ii) and Pt(ii) complexes containing the
 primary phosphane (ferrocenylmethyl)phosphane towards metal chlorides
 and PPh3
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              6005
_journal_page_last               6013
_journal_paper_doi               10.1039/B808966c
_journal_year                    2008
_chemical_formula_sum            'C93 H97 Cl3 Fe3 O P6 Pd3'
_chemical_formula_weight         2009.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.017(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.063(6)
_cell_length_b                   15.564(4)
_cell_length_c                   26.089(5)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.84
_cell_volume                     8812(4)
_computing_cell_refinement       'Bruker SAINT+ (1999)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'PLATON (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            78496
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon (Spek, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.390
_refine_diff_density_rms         .135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         20136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                11489
_reflns_number_total             20136
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            B808966c.txt
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8812(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7004588
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'
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
Pd1 Pd 0.17058(2) 0.85228(3) 0.16674(2) 0.01975(11) Uani 1 1 d . . .
Pd2 Pd 0.30605(2) 1.03084(3) 0.21756(2) 0.02312(11) Uani 1 1 d . . .
Pd3 Pd 0.24334(2) 0.94057(3) 0.06938(2) 0.01924(11) Uani 1 1 d . . .
Fe1 Fe 0.35668(4) 0.63946(6) 0.28000(4) 0.0278(2) Uani 1 1 d . . .
Fe2 Fe 0.17313(5) 1.33762(5) 0.10997(4) 0.0314(2) Uani 1 1 d . . .
Fe3 Fe 0.12562(5) 1.11715(6) 0.31026(4) 0.0386(3) Uani 1 1 d . . .
Cl1 Cl 0.11311(7) 0.85659(10) 0.21648(7) 0.0287(4) Uani 1 1 d . . .
Cl2 Cl 0.36701(8) 1.10368(11) 0.18292(8) 0.0399(4) Uani 1 1 d . . .
Cl3 Cl 0.24313(7) 1.04978(9) 0.00530(7) 0.0274(4) Uani 1 1 d . . .
P1 P 0.23467(7) 0.96152(10) 0.23243(7) 0.0222(4) Uani 1 1 d . . .
H1 H 0.2574 0.9350 0.2717 0.029 Uiso 1 1 calc R . .
P2 P 0.22330(7) 1.04027(9) 0.12240(7) 0.0215(4) Uani 1 1 d . . .
H2 H 0.1863 1.0219 0.1232 0.028 Uiso 1 1 calc R . .
P3 P 0.23171(7) 0.83751(9) 0.12542(7) 0.0200(3) Uani 1 1 d . . .
H3 H 0.2137 0.7887 0.0983 0.026 Uiso 1 1 calc R . .
P4 P 0.27974(7) 0.84800(10) 0.02195(7) 0.0211(3) Uani 1 1 d . . .
P5 P 0.39317(8) 1.02245(11) 0.31361(7) 0.0282(4) Uani 1 1 d . . .
P6 P 0.09114(7) 0.76357(10) 0.09718(7) 0.0220(4) Uani 1 1 d . . .
C1 C 0.3058(3) 0.7951(3) 0.1859(2) 0.0230(14) Uani 1 1 d . . .
H1A H 0.3315 0.7744 0.1694 0.028 Uiso 1 1 calc R . .
H1B H 0.3286 0.8415 0.2146 0.028 Uiso 1 1 calc R . .
C2 C 0.2937(3) 0.7222(4) 0.2169(3) 0.0230(14) Uani 1 1 d . . .
C3 C 0.2792(3) 0.6357(4) 0.1973(3) 0.0269(15) Uani 1 1 d . . .
H3A H 0.2763 0.6129 0.1622 0.032 Uiso 1 1 calc R . .
C4 C 0.2699(3) 0.5895(4) 0.2386(3) 0.0328(16) Uani 1 1 d . . .
H4 H 0.2602 0.5301 0.2361 0.039 Uiso 1 1 calc R . .
C5 C 0.2772(3) 0.6455(4) 0.2844(3) 0.0315(16) Uani 1 1 d . . .
H5 H 0.2733 0.6311 0.3177 0.038 Uiso 1 1 calc R . .
C6 C 0.2919(3) 0.7283(4) 0.2708(3) 0.0260(14) Uani 1 1 d . . .
H6 H 0.2991 0.7789 0.2937 0.031 Uiso 1 1 calc R . .
C7 C 0.4335(3) 0.6386(4) 0.3616(3) 0.0364(17) Uani 1 1 d . . .
H7 H 0.4356 0.6591 0.3968 0.044 Uiso 1 1 calc R . .
C8 C 0.4179(3) 0.5548(5) 0.3395(3) 0.0449(19) Uani 1 1 d . . .
H8 H 0.4076 0.5083 0.3565 0.054 Uiso 1 1 calc R . .
C9 C 0.4206(3) 0.5538(6) 0.2859(4) 0.062(3) Uani 1 1 d . . .
H9 H 0.4123 0.5060 0.2603 0.074 Uiso 1 1 calc R . .
C10 C 0.4376(3) 0.6356(7) 0.2783(4) 0.065(3) Uani 1 1 d . . .
H10 H 0.4431 0.6535 0.2464 0.078 Uiso 1 1 calc R . .
C11 C 0.4453(3) 0.6860(5) 0.3242(4) 0.051(2) Uani 1 1 d . . .
H11 H 0.4569 0.7448 0.3295 0.061 Uiso 1 1 calc R . .
C12 C 0.3093(3) 0.7392(4) 0.0515(3) 0.0263(15) Uani 1 1 d . . .
C13 C 0.2677(3) 0.6714(4) 0.0347(3) 0.0314(16) Uani 1 1 d . . .
H13 H 0.2254 0.6806 0.0068 0.038 Uiso 1 1 calc R . .
C14 C 0.2878(4) 0.5906(4) 0.0584(3) 0.047(2) Uani 1 1 d . . .
H14 H 0.2593 0.5444 0.0463 0.056 Uiso 1 1 calc R . .
C15 C 0.3483(4) 0.5764(5) 0.0990(3) 0.052(2) Uani 1 1 d . . .
H15 H 0.3615 0.5207 0.1153 0.062 Uiso 1 1 calc R . .
C16 C 0.3904(4) 0.6430(5) 0.1166(3) 0.046(2) Uani 1 1 d . . .
H16 H 0.4326 0.6330 0.1445 0.055 Uiso 1 1 calc R . .
C17 C 0.3704(3) 0.7253(4) 0.0929(3) 0.0357(17) Uani 1 1 d . . .
H17 H 0.3989 0.7716 0.1053 0.043 Uiso 1 1 calc R . .
C18 C 0.2243(3) 0.8274(4) -0.0553(3) 0.0218(14) Uani 1 1 d . . .
C19 C 0.1691(3) 0.8743(4) -0.0830(3) 0.0304(16) Uani 1 1 d . . .
H19 H 0.1618 0.9168 -0.0612 0.037 Uiso 1 1 calc R . .
C20 C 0.1249(3) 0.8597(4) -0.1418(3) 0.0331(16) Uani 1 1 d . . .
H20 H 0.0877 0.8918 -0.1599 0.040 Uiso 1 1 calc R . .
C21 C 0.1356(3) 0.7974(4) -0.1742(3) 0.0325(16) Uani 1 1 d . . .
H21 H 0.1056 0.7868 -0.2144 0.039 Uiso 1 1 calc R . .
C22 C 0.1897(3) 0.7516(4) -0.1479(3) 0.0336(16) Uani 1 1 d . . .
H22 H 0.1969 0.7097 -0.1703 0.040 Uiso 1 1 calc R . .
C23 C 0.2342(3) 0.7654(4) -0.0888(3) 0.0272(15) Uani 1 1 d . . .
H23 H 0.2713 0.7329 -0.0712 0.033 Uiso 1 1 calc R . .
C24 C 0.3463(3) 0.9012(4) 0.0254(3) 0.0278(15) Uani 1 1 d . . .
C25 C 0.3607(3) 0.8984(4) -0.0192(3) 0.0356(17) Uani 1 1 d . . .
H25 H 0.3372 0.8632 -0.0529 0.043 Uiso 1 1 calc R . .
C26 C 0.4095(3) 0.9467(5) -0.0154(3) 0.052(2) Uani 1 1 d . . .
H26 H 0.4188 0.9440 -0.0465 0.063 Uiso 1 1 calc R . .
C27 C 0.4443(3) 0.9983(5) 0.0331(3) 0.050(2) Uani 1 1 d . . .
H27 H 0.4775 1.0307 0.0355 0.061 Uiso 1 1 calc R . .
C28 C 0.4307(3) 1.0029(4) 0.0788(3) 0.0379(18) Uani 1 1 d . . .
H28 H 0.4544 1.0383 0.1123 0.045 Uiso 1 1 calc R . .
C29 C 0.3818(3) 0.9546(4) 0.0746(3) 0.0314(16) Uani 1 1 d . . .
H29 H 0.3721 0.9579 0.1054 0.038 Uiso 1 1 calc R . .
C30 C 0.2109(3) 1.1519(4) 0.0940(3) 0.0253(14) Uani 1 1 d . . .
H30A H 0.2507 1.1764 0.1016 0.030 Uiso 1 1 calc R . .
H30B H 0.1825 1.1514 0.0507 0.030 Uiso 1 1 calc R . .
C31 C 0.1846(3) 1.2076(3) 0.1225(3) 0.0270(15) Uani 1 1 d . . .
C32 C 0.1206(3) 1.2295(4) 0.0977(3) 0.0339(16) Uani 1 1 d . . .
H32 H 0.0875 1.2088 0.0614 0.041 Uiso 1 1 calc R . .
C33 C 0.1155(4) 1.2883(4) 0.1375(3) 0.045(2) Uani 1 1 d . . .
H33 H 0.0785 1.3137 0.1320 0.054 Uiso 1 1 calc R . .
C34 C 0.1740(4) 1.3014(4) 0.1853(3) 0.0417(19) Uani 1 1 d . . .
H34 H 0.1835 1.3375 0.2181 0.050 Uiso 1 1 calc R . .
C35 C 0.2173(3) 1.2532(4) 0.1781(3) 0.0337(16) Uani 1 1 d . . .
H35 H 0.2604 1.2510 0.2050 0.040 Uiso 1 1 calc R . .
C36 C 0.2356(3) 1.4312(4) 0.1196(3) 0.0428(19) Uani 1 1 d . . .
H36 H 0.2748 1.4405 0.1537 0.051 Uiso 1 1 calc R . .
C37 C 0.1784(3) 1.4687(4) 0.1067(3) 0.0363(17) Uani 1 1 d . . .
H37 H 0.1726 1.5084 0.1310 0.044 Uiso 1 1 calc R . .
C38 C 0.1313(4) 1.4365(4) 0.0509(3) 0.048(2) Uani 1 1 d . . .
H38 H 0.0888 1.4509 0.0320 0.057 Uiso 1 1 calc R . .
C39 C 0.1587(4) 1.3800(4) 0.0291(4) 0.052(2) Uani 1 1 d . . .
H39 H 0.1381 1.3496 -0.0074 0.062 Uiso 1 1 calc R . .
C40 C 0.2217(4) 1.3763(4) 0.0703(4) 0.054(2) Uani 1 1 d . . .
H40 H 0.2510 1.3424 0.0663 0.065 Uiso 1 1 calc R . .
C41 C 0.3829(3) 0.9757(4) 0.3729(3) 0.0310(15) Uani 1 1 d . . .
C42 C 0.3632(3) 1.0273(5) 0.4043(3) 0.0409(18) Uani 1 1 d . . .
H42 H 0.3569 1.0871 0.3963 0.049 Uiso 1 1 calc R . .
C43 C 0.3532(3) 0.9904(5) 0.4470(3) 0.0452(19) Uani 1 1 d . . .
H43 H 0.3402 1.0255 0.4685 0.054 Uiso 1 1 calc R . .
C44 C 0.3616(3) 0.9044(5) 0.4588(3) 0.044(2) Uani 1 1 d . . .
H44 H 0.3550 0.8804 0.4887 0.053 Uiso 1 1 calc R . .
C45 C 0.3795(3) 0.8530(5) 0.4276(3) 0.048(2) Uani 1 1 d . . .
H45 H 0.3847 0.7930 0.4353 0.058 Uiso 1 1 calc R . .
C46 C 0.3899(3) 0.8885(4) 0.3845(3) 0.0382(17) Uani 1 1 d . . .
H46 H 0.4021 0.8525 0.3628 0.046 Uiso 1 1 calc R . .
C47 C 0.4565(3) 0.9584(4) 0.3161(3) 0.0307(15) Uani 1 1 d . . .
C48 C 0.4525(3) 0.9309(4) 0.2634(3) 0.0367(17) Uani 1 1 d . . .
H48 H 0.4180 0.9470 0.2266 0.044 Uiso 1 1 calc R . .
C49 C 0.4983(3) 0.8804(5) 0.2643(4) 0.050(2) Uani 1 1 d . . .
H49 H 0.4948 0.8616 0.2281 0.060 Uiso 1 1 calc R . .
C50 C 0.5490(3) 0.8571(5) 0.3171(4) 0.052(2) Uani 1 1 d . . .
H50 H 0.5805 0.8228 0.3173 0.063 Uiso 1 1 calc R . .
C51 C 0.5539(3) 0.8837(4) 0.3695(4) 0.045(2) Uani 1 1 d . . .
H51 H 0.5889 0.8677 0.4061 0.054 Uiso 1 1 calc R . .
C52 C 0.5080(3) 0.9340(4) 0.3692(3) 0.0392(17) Uani 1 1 d . . .
H52 H 0.5117 0.9519 0.4057 0.047 Uiso 1 1 calc R . .
C53 C 0.4248(3) 1.1294(4) 0.3430(3) 0.0397(18) Uani 1 1 d . . .
C54 C 0.4747(4) 1.1424(5) 0.3998(4) 0.0702(12) Uani 1 1 d . . .
H54 H 0.4932 1.0944 0.4251 0.084 Uiso 1 1 calc R . .
C55 C 0.4981(4) 1.2248(5) 0.4201(4) 0.0702(12) Uani 1 1 d . . .
H55 H 0.5315 1.2324 0.4592 0.084 Uiso 1 1 calc R . .
C56 C 0.4740(4) 1.2918(6) 0.3852(4) 0.0702(12) Uani 1 1 d . . .
H56 H 0.4912 1.3471 0.3993 0.084 Uiso 1 1 calc R . .
C57 C 0.4261(4) 1.2839(5) 0.3303(4) 0.0702(12) Uani 1 1 d . . .
H57 H 0.4091 1.3334 0.3061 0.084 Uiso 1 1 calc R . .
C58 C 0.4006(4) 1.2016(5) 0.3082(4) 0.0702(12) Uani 1 1 d . . .
H58 H 0.3666 1.1961 0.2692 0.084 Uiso 1 1 calc R . .
C59 C 0.1825(3) 1.0438(4) 0.2367(2) 0.0263(14) Uani 1 1 d . . .
H59A H 0.1863 1.0976 0.2185 0.032 Uiso 1 1 calc R . .
H59B H 0.1395 1.0234 0.2125 0.032 Uiso 1 1 calc R . .
C60 C 0.1936(3) 1.0647(4) 0.2975(3) 0.0302(15) Uani 1 1 d . . .
C61 C 0.2131(3) 1.1439(4) 0.3274(3) 0.0380(17) Uani 1 1 d . . .
H61 H 0.2258 1.1925 0.3141 0.046 Uiso 1 1 calc R . .
C62 C 0.2108(3) 1.1393(5) 0.3802(3) 0.050(2) Uani 1 1 d . . .
H62 H 0.2208 1.1845 0.4080 0.060 Uiso 1 1 calc R . .
C63 C 0.1913(3) 1.0571(5) 0.3848(3) 0.048(2) Uani 1 1 d . . .
H63 H 0.1865 1.0364 0.4165 0.057 Uiso 1 1 calc R . .
C64 C 0.1800(3) 1.0099(4) 0.3338(3) 0.0353(17) Uani 1 1 d . . .
H64 H 0.1659 0.9522 0.3251 0.042 Uiso 1 1 calc R . .
C65 C 0.0462(4) 1.1312(6) 0.3149(4) 0.062(2) Uani 1 1 d . . .
H65 H 0.0418 1.1183 0.3482 0.075 Uiso 1 1 calc R . .
C66 C 0.0635(4) 1.2115(5) 0.3017(4) 0.063(3) Uani 1 1 d . . .
H66 H 0.0722 1.2626 0.3245 0.075 Uiso 1 1 calc R . .
C67 C 0.0655(4) 1.2026(6) 0.2489(4) 0.063(3) Uani 1 1 d . . .
H67 H 0.0766 1.2463 0.2306 0.076 Uiso 1 1 calc R . .
C68 C 0.0481(4) 1.1173(7) 0.2278(4) 0.071(3) Uani 1 1 d . . .
H68 H 0.0447 1.0941 0.1926 0.086 Uiso 1 1 calc R . .
C69 C 0.0368(4) 1.0735(6) 0.2687(4) 0.073(3) Uani 1 1 d . . .
H69 H 0.0249 1.0150 0.2659 0.087 Uiso 1 1 calc R . .
C70 C 0.0852(3) 0.7338(4) 0.0265(3) 0.0244(14) Uani 1 1 d . . .
C71 C 0.1160(3) 0.6603(4) 0.0231(3) 0.0291(15) Uani 1 1 d . . .
H71 H 0.1408 0.6273 0.0577 0.035 Uiso 1 1 calc R . .
C72 C 0.1104(3) 0.6358(4) -0.0304(3) 0.0398(19) Uani 1 1 d . . .
H72 H 0.1300 0.5847 -0.0323 0.048 Uiso 1 1 calc R . .
C73 C 0.0767(3) 0.6844(5) -0.0812(3) 0.0420(19) Uani 1 1 d . . .
H73 H 0.0739 0.6677 -0.1175 0.050 Uiso 1 1 calc R . .
C74 C 0.0471(4) 0.7577(5) -0.0780(3) 0.051(2) Uani 1 1 d . . .
H74 H 0.0240 0.7918 -0.1124 0.061 Uiso 1 1 calc R . .
C75 C 0.0510(3) 0.7819(4) -0.0251(3) 0.0334(16) Uani 1 1 d . . .
H75 H 0.0299 0.8319 -0.0240 0.040 Uiso 1 1 calc R . .
C76 C 0.0209(3) 0.8259(4) 0.0766(3) 0.0258(14) Uani 1 1 d . . .
C77 C -0.0305(3) 0.7923(4) 0.0756(3) 0.0310(16) Uani 1 1 d . . .
H77 H -0.0315 0.7328 0.0834 0.037 Uiso 1 1 calc R . .
C78 C -0.0810(3) 0.8435(5) 0.0634(3) 0.0438(19) Uani 1 1 d . . .
H78 H -0.1162 0.8192 0.0628 0.053 Uiso 1 1 calc R . .
C79 C -0.0796(4) 0.9294(5) 0.0524(3) 0.055(2) Uani 1 1 d . . .
H79 H -0.1141 0.9648 0.0437 0.066 Uiso 1 1 calc R . .
C80 C -0.0282(4) 0.9648(5) 0.0539(4) 0.062(2) Uani 1 1 d . . .
H80 H -0.0276 1.0243 0.0462 0.074 Uiso 1 1 calc R . .
C81 C 0.0226(3) 0.9139(4) 0.0665(3) 0.046(2) Uani 1 1 d . . .
H81 H 0.0581 0.9387 0.0683 0.055 Uiso 1 1 calc R . .
C82 C 0.0799(3) 0.6595(4) 0.1227(3) 0.0223(14) Uani 1 1 d . . .
C83 C 0.1142(3) 0.6384(4) 0.1827(3) 0.0277(15) Uani 1 1 d . . .
H83 H 0.1442 0.6773 0.2099 0.033 Uiso 1 1 calc R . .
C84 C 0.1043(3) 0.5589(4) 0.2028(3) 0.0349(17) Uani 1 1 d . . .
H84 H 0.1272 0.5449 0.2437 0.042 Uiso 1 1 calc R . .
C85 C 0.0619(3) 0.5020(4) 0.1635(3) 0.0394(18) Uani 1 1 d . . .
H85 H 0.0558 0.4485 0.1774 0.047 Uiso 1 1 calc R . .
C86 C 0.0273(3) 0.5217(4) 0.1034(3) 0.0380(17) Uani 1 1 d . . .
H86 H -0.0020 0.4818 0.0765 0.046 Uiso 1 1 calc R . .
C87 C 0.0361(3) 0.6000(4) 0.0830(3) 0.0310(16) Uani 1 1 d . . .
H87 H 0.0125 0.6136 0.0420 0.037 Uiso 1 1 calc R . .
C88 C 0.2872(4) 0.4013(6) 0.3640(4) 0.075(3) Uani 1 1 d . . .
H88A H 0.3189 0.4409 0.3656 0.090 Uiso 1 1 calc R . .
H88B H 0.2765 0.3600 0.3314 0.090 Uiso 1 1 calc R . .
C89 C 0.3142(4) 0.3515(5) 0.4233(4) 0.073(3) Uani 1 1 d . . .
H89A H 0.3233 0.3930 0.4555 0.087 Uiso 1 1 calc R . .
H89B H 0.2825 0.3112 0.4211 0.087 Uiso 1 1 calc R . .
C90 C 0.3734(5) 0.3002(7) 0.4397(5) 0.106(4) Uani 1 1 d . . .
H90A H 0.3634 0.2576 0.4080 0.127 Uiso 1 1 calc R . .
H90B H 0.4040 0.3405 0.4397 0.127 Uiso 1 1 calc R . .
C91 C 0.4034(5) 0.2536(7) 0.4978(5) 0.124(5) Uani 1 1 d . . .
H91A H 0.4069 0.2922 0.5290 0.187 Uiso 1 1 calc R . .
H91B H 0.4446 0.2345 0.5072 0.187 Uiso 1 1 calc R . .
H91C H 0.3784 0.2036 0.4951 0.187 Uiso 1 1 calc R . .
C92 C 0.2320(4) 0.4509(5) 0.3513(4) 0.066(2) Uani 1 1 d . . .
H92A H 0.2209 0.4872 0.3162 0.079 Uiso 1 1 calc R . .
H92B H 0.2433 0.4902 0.3850 0.079 Uiso 1 1 calc R . .
C93 C 0.1742(3) 0.4019(5) 0.3398(3) 0.056(2) Uani 1 1 d . . .
H93A H 0.1612 0.3638 0.3057 0.083 Uiso 1 1 calc R . .
H93B H 0.1412 0.4428 0.3316 0.083 Uiso 1 1 calc R . .
H93C H 0.1833 0.3677 0.3748 0.083 Uiso 1 1 calc R . .
O O 0.6705(4) 0.7270(6) 0.4321(4) 0.147(3) Uani 1 1 d . . .
H0 H 0.6282 0.7059 0.4162 0.192 Uiso 1 1 calc R . .
H H 0.6814 0.7641 0.4663 0.192 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 '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
_geom_angle_publ_flag
P3 Pd1 P6 94.90(6) . . ?
P3 Pd1 Cl1 174.22(6) . . ?
P6 Pd1 Cl1 85.85(6) . . ?
P3 Pd1 P1 92.37(6) . . ?
P6 Pd1 P1 168.61(6) . . ?
Cl1 Pd1 P1 87.80(6) . . ?
P1 Pd2 P2 81.61(6) . . ?
P1 Pd2 P5 100.40(6) . . ?
P2 Pd2 P5 177.91(6) . . ?
P1 Pd2 Cl2 169.46(6) . . ?
P2 Pd2 Cl2 87.93(6) . . ?
P5 Pd2 Cl2 90.05(6) . . ?
P3 Pd3 P2 87.29(5) . . ?
P3 Pd3 P4 96.51(6) . . ?
P2 Pd3 P4 170.85(6) . . ?
P3 Pd3 Cl3 173.53(6) . . ?
P2 Pd3 Cl3 90.93(5) . . ?
P4 Pd3 Cl3 86.18(5) . . ?
C8 Fe1 C9 41.4(3) . . ?
C8 Fe1 C7 40.3(3) . . ?
C9 Fe1 C7 67.5(3) . . ?
C8 Fe1 C4 110.8(3) . . ?
C9 Fe1 C4 112.5(3) . . ?
C7 Fe1 C4 138.8(3) . . ?
C8 Fe1 C11 66.9(3) . . ?
C9 Fe1 C11 66.3(3) . . ?
C7 Fe1 C11 39.0(2) . . ?
C4 Fe1 C11 177.7(3) . . ?
C8 Fe1 C6 141.1(3) . . ?
C9 Fe1 C6 177.5(3) . . ?
C7 Fe1 C6 114.0(3) . . ?
C4 Fe1 C6 67.8(2) . . ?
C11 Fe1 C6 113.4(3) . . ?
C8 Fe1 C5 111.7(3) . . ?
C9 Fe1 C5 141.0(3) . . ?
C7 Fe1 C5 112.3(3) . . ?
C4 Fe1 C5 40.4(2) . . ?
C11 Fe1 C5 139.3(3) . . ?
C6 Fe1 C5 40.8(2) . . ?
C8 Fe1 C10 67.7(3) . . ?
C9 Fe1 C10 39.8(3) . . ?
C7 Fe1 C10 66.0(3) . . ?
C4 Fe1 C10 141.5(3) . . ?
C11 Fe1 C10 38.8(3) . . ?
C6 Fe1 C10 138.6(3) . . ?
C5 Fe1 C10 178.0(3) . . ?
C8 Fe1 C3 137.7(3) . . ?
C9 Fe1 C3 110.8(3) . . ?
C7 Fe1 C3 178.0(3) . . ?
C4 Fe1 C3 40.3(2) . . ?
C11 Fe1 C3 141.9(3) . . ?
C6 Fe1 C3 67.7(2) . . ?
C5 Fe1 C3 68.1(2) . . ?
C10 Fe1 C3 113.6(3) . . ?
C8 Fe1 C2 177.8(3) . . ?
C9 Fe1 C2 136.9(3) . . ?
C7 Fe1 C2 141.7(3) . . ?
C4 Fe1 C2 68.2(2) . . ?
C11 Fe1 C2 114.1(3) . . ?
C6 Fe1 C2 40.7(2) . . ?
C5 Fe1 C2 68.9(2) . . ?
C10 Fe1 C2 111.8(3) . . ?
C3 Fe1 C2 40.4(2) . . ?
C34 Fe2 C35 40.4(2) . . ?
C34 Fe2 C40 148.2(4) . . ?
C35 Fe2 C40 115.5(3) . . ?
C34 Fe2 C37 110.3(3) . . ?
C35 Fe2 C37 131.4(3) . . ?
C40 Fe2 C37 67.5(3) . . ?
C34 Fe2 C31 68.8(2) . . ?
C35 Fe2 C31 41.5(2) . . ?
C40 Fe2 C31 107.4(3) . . ?
C37 Fe2 C31 169.7(3) . . ?
C34 Fe2 C33 39.6(3) . . ?
C35 Fe2 C33 67.9(3) . . ?
C40 Fe2 C33 170.8(3) . . ?
C37 Fe2 C33 117.3(3) . . ?
C31 Fe2 C33 69.1(2) . . ?
C34 Fe2 C38 133.4(3) . . ?
C35 Fe2 C38 171.3(3) . . ?
C40 Fe2 C38 67.0(3) . . ?
C37 Fe2 C38 40.8(2) . . ?
C31 Fe2 C38 146.9(3) . . ?
C33 Fe2 C38 110.9(3) . . ?
C34 Fe2 C36 116.0(3) . . ?
C35 Fe2 C36 107.6(3) . . ?
C40 Fe2 C36 40.9(3) . . ?
C37 Fe2 C36 40.5(2) . . ?
C31 Fe2 C36 129.9(3) . . ?
C33 Fe2 C36 147.7(3) . . ?
C38 Fe2 C36 68.5(3) . . ?
C34 Fe2 C32 67.7(3) . . ?
C35 Fe2 C32 68.6(3) . . ?
C40 Fe2 C32 131.2(3) . . ?
C37 Fe2 C32 148.9(3) . . ?
C31 Fe2 C32 41.0(2) . . ?
C33 Fe2 C32 40.8(2) . . ?
C38 Fe2 C32 116.6(3) . . ?
C36 Fe2 C32 169.8(3) . . ?
C34 Fe2 C39 171.4(3) . . ?
C35 Fe2 C39 147.2(3) . . ?
C40 Fe2 C39 39.8(3) . . ?
C37 Fe2 C39 67.7(3) . . ?
C31 Fe2 C39 114.7(3) . . ?
C33 Fe2 C39 133.0(3) . . ?
C38 Fe2 C39 39.8(3) . . ?
C36 Fe2 C39 68.4(3) . . ?
C32 Fe2 C39 109.3(3) . . ?
C62 Fe3 C63 40.1(3) . . ?
C62 Fe3 C69 155.7(4) . . ?
C63 Fe3 C69 120.0(4) . . ?
C62 Fe3 C67 128.7(4) . . ?
C63 Fe3 C67 166.1(3) . . ?
C69 Fe3 C67 67.7(4) . . ?
C62 Fe3 C64 68.0(3) . . ?
C63 Fe3 C64 40.7(2) . . ?
C69 Fe3 C64 105.9(3) . . ?
C67 Fe3 C64 152.2(3) . . ?
C62 Fe3 C61 40.5(2) . . ?
C63 Fe3 C61 67.7(3) . . ?
C69 Fe3 C61 161.0(3) . . ?
C67 Fe3 C61 109.1(3) . . ?
C64 Fe3 C61 67.7(3) . . ?
C62 Fe3 C68 163.9(4) . . ?
C63 Fe3 C68 152.6(4) . . ?
C69 Fe3 C68 40.2(3) . . ?
C67 Fe3 C68 40.5(3) . . ?
C64 Fe3 C68 117.0(3) . . ?
C61 Fe3 C68 125.2(3) . . ?
C62 Fe3 C60 68.3(3) . . ?
C63 Fe3 C60 68.6(3) . . ?
C69 Fe3 C60 123.4(3) . . ?
C67 Fe3 C60 118.4(3) . . ?
C64 Fe3 C60 40.9(2) . . ?
C61 Fe3 C60 40.1(2) . . ?
C68 Fe3 C60 104.8(3) . . ?
C62 Fe3 C65 122.8(3) . . ?
C63 Fe3 C65 109.6(3) . . ?
C69 Fe3 C65 40.6(3) . . ?
C67 Fe3 C65 67.8(3) . . ?
C64 Fe3 C65 125.9(3) . . ?
C61 Fe3 C65 157.4(3) . . ?
C68 Fe3 C65 68.1(3) . . ?
C60 Fe3 C65 161.8(3) . . ?
C62 Fe3 C66 111.9(3) . . ?
C63 Fe3 C66 129.3(3) . . ?
C69 Fe3 C66 67.5(3) . . ?
C67 Fe3 C66 40.0(3) . . ?
C64 Fe3 C66 164.6(3) . . ?
C61 Fe3 C66 123.0(3) . . ?
C68 Fe3 C66 67.6(3) . . ?
C60 Fe3 C66 154.3(3) . . ?
C65 Fe3 C66 40.2(3) . . ?
C59 P1 Pd2 108.48(19) . . ?
C59 P1 Pd1 107.0(2) . . ?
Pd2 P1 Pd1 121.32(7) . . ?
C59 P1 H1 106.4 . . ?
Pd2 P1 H1 106.4 . . ?
Pd1 P1 H1 106.4 . . ?
C30 P2 Pd3 115.89(18) . . ?
C30 P2 Pd2 111.7(2) . . ?
Pd3 P2 Pd2 104.79(6) . . ?
C30 P2 H2 108.1 . . ?
Pd3 P2 H2 108.1 . . ?
Pd2 P2 H2 108.1 . . ?
C1 P3 Pd1 104.90(18) . . ?
C1 P3 Pd3 113.56(18) . . ?
Pd1 P3 Pd3 124.18(7) . . ?
C1 P3 H3 104.0 . . ?
Pd1 P3 H3 104.0 . . ?
Pd3 P3 H3 104.0 . . ?
C18 P4 C24 107.9(3) . . ?
C18 P4 C12 103.0(3) . . ?
C24 P4 C12 103.2(3) . . ?
C18 P4 Pd3 114.11(19) . . ?
C24 P4 Pd3 106.3(2) . . ?
C12 P4 Pd3 121.20(18) . . ?
C41 P5 C53 102.7(3) . . ?
C41 P5 C47 103.7(3) . . ?
C53 P5 C47 106.9(3) . . ?
C41 P5 Pd2 118.0(2) . . ?
C53 P5 Pd2 111.6(2) . . ?
C47 P5 Pd2 112.9(2) . . ?
C82 P6 C70 101.2(3) . . ?
C82 P6 C76 105.9(3) . . ?
C70 P6 C76 104.8(3) . . ?
C82 P6 Pd1 117.6(2) . . ?
C70 P6 Pd1 122.30(19) . . ?
C76 P6 Pd1 103.5(2) . . ?
C2 C1 P3 109.8(4) . . ?
C2 C1 H1A 109.7 . . ?
P3 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P3 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C6 106.7(5) . . ?
C3 C2 C1 127.0(5) . . ?
C6 C2 C1 126.2(5) . . ?
C3 C2 Fe1 69.6(3) . . ?
C6 C2 Fe1 69.3(3) . . ?
C1 C2 Fe1 128.2(4) . . ?
C4 C3 C2 108.6(5) . . ?
C4 C3 Fe1 69.1(4) . . ?
C2 C3 Fe1 70.0(3) . . ?
C4 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
Fe1 C3 H3A 126.7 . . ?
C3 C4 C5 109.2(5) . . ?
C3 C4 Fe1 70.6(4) . . ?
C5 C4 Fe1 70.3(4) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
Fe1 C4 H4 125.2 . . ?
C4 C5 C6 106.7(5) . . ?
C4 C5 Fe1 69.2(4) . . ?
C6 C5 Fe1 69.6(3) . . ?
C4 C5 H5 126.7 . . ?
C6 C5 H5 126.7 . . ?
Fe1 C5 H5 126.1 . . ?
C2 C6 C5 108.8(5) . . ?
C2 C6 Fe1 70.0(3) . . ?
C5 C6 Fe1 69.6(3) . . ?
C2 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
Fe1 C6 H6 126.4 . . ?
C11 C7 C8 109.0(7) . . ?
C11 C7 Fe1 71.3(4) . . ?
C8 C7 Fe1 69.6(4) . . ?
C11 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
Fe1 C7 H7 125.1 . . ?
C7 C8 C9 105.8(7) . . ?
C7 C8 Fe1 70.1(4) . . ?
C9 C8 Fe1 69.4(4) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
Fe1 C8 H8 125.0 . . ?
C10 C9 C8 107.3(7) . . ?
C10 C9 Fe1 71.0(4) . . ?
C8 C9 Fe1 69.2(4) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
Fe1 C9 H9 125.0 . . ?
C11 C10 C9 108.6(7) . . ?
C11 C10 Fe1 70.7(5) . . ?
C9 C10 Fe1 69.3(4) . . ?
C11 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Fe1 C10 H10 125.9 . . ?
C10 C11 C7 109.3(8) . . ?
C10 C11 Fe1 70.5(5) . . ?
C7 C11 Fe1 69.7(4) . . ?
C10 C11 H11 125.3 . . ?
C7 C11 H11 125.3 . . ?
Fe1 C11 H11 126.0 . . ?
C17 C12 C13 119.4(6) . . ?
C17 C12 P4 121.7(5) . . ?
C13 C12 P4 118.8(5) . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.7(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 120.1(7) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C23 C18 C19 118.1(6) . . ?
C23 C18 P4 122.5(5) . . ?
C19 C18 P4 119.4(4) . . ?
C20 C19 C18 121.4(6) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 120.1(6) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C25 C24 C29 118.3(6) . . ?
C25 C24 P4 124.3(5) . . ?
C29 C24 P4 117.2(4) . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.1(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.1(6) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C24 121.2(6) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C31 C30 P2 111.9(4) . . ?
C31 C30 H30A 109.2 . . ?
P2 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
P2 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C35 106.2(5) . . ?
C32 C31 C30 125.8(6) . . ?
C35 C31 C30 128.0(6) . . ?
C32 C31 Fe2 70.0(3) . . ?
C35 C31 Fe2 68.8(3) . . ?
C30 C31 Fe2 123.8(4) . . ?
C33 C32 C31 108.0(6) . . ?
C33 C32 Fe2 69.4(4) . . ?
C31 C32 Fe2 69.0(3) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Fe2 C32 H32 127.1 . . ?
C34 C33 C32 107.9(6) . . ?
C34 C33 Fe2 69.3(4) . . ?
C32 C33 Fe2 69.7(4) . . ?
C34 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
Fe2 C33 H33 126.5 . . ?
C33 C34 C35 110.0(6) . . ?
C33 C34 Fe2 71.1(4) . . ?
C35 C34 Fe2 69.9(4) . . ?
C33 C34 H34 125.0 . . ?
C35 C34 H34 125.0 . . ?
Fe2 C34 H34 125.6 . . ?
C34 C35 C31 108.0(6) . . ?
C34 C35 Fe2 69.7(4) . . ?
C31 C35 Fe2 69.7(3) . . ?
C34 C35 H35 126.0 . . ?
C31 C35 H35 126.0 . . ?
Fe2 C35 H35 126.1 . . ?
C37 C36 C40 105.6(7) . . ?
C37 C36 Fe2 69.3(4) . . ?
C40 C36 Fe2 69.0(4) . . ?
C37 C36 H36 127.2 . . ?
C40 C36 H36 127.2 . . ?
Fe2 C36 H36 126.1 . . ?
C36 C37 C38 108.6(6) . . ?
C36 C37 Fe2 70.2(4) . . ?
C38 C37 Fe2 69.9(4) . . ?
C36 C37 H37 125.7 . . ?
C38 C37 H37 125.7 . . ?
Fe2 C37 H37 125.8 . . ?
C39 C38 C37 108.1(7) . . ?
C39 C38 Fe2 70.4(4) . . ?
C37 C38 Fe2 69.4(4) . . ?
C39 C38 H38 125.9 . . ?
C37 C38 H38 125.9 . . ?
Fe2 C38 H38 125.8 . . ?
C40 C39 C38 107.9(7) . . ?
C40 C39 Fe2 69.3(4) . . ?
C38 C39 Fe2 69.8(4) . . ?
C40 C39 H39 126.0 . . ?
C38 C39 H39 126.0 . . ?
Fe2 C39 H39 126.4 . . ?
C39 C40 C36 109.8(7) . . ?
C39 C40 Fe2 70.9(4) . . ?
C36 C40 Fe2 70.1(4) . . ?
C39 C40 H40 125.1 . . ?
C36 C40 H40 125.1 . . ?
Fe2 C40 H40 125.5 . . ?
C46 C41 C42 118.5(6) . . ?
C46 C41 P5 121.1(5) . . ?
C42 C41 P5 120.2(5) . . ?
C43 C42 C41 119.5(7) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 121.3(7) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 119.9(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 119.9(7) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.9(7) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C52 C47 C48 118.2(6) . . ?
C52 C47 P5 122.2(5) . . ?
C48 C47 P5 119.6(5) . . ?
C49 C48 C47 120.5(7) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 120.7(7) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 119.7(7) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.2(7) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 120.7(7) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C58 C53 C54 116.5(7) . . ?
C58 C53 P5 120.5(6) . . ?
C54 C53 P5 123.0(6) . . ?
C53 C54 C55 121.2(9) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C56 C55 C54 120.3(9) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 121.6(9) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C58 119.8(9) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 120.6(8) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 P1 116.4(4) . . ?
C60 C59 H59A 108.2 . . ?
P1 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
P1 C59 H59B 108.2 . . ?
H59A C59 H59B 107.3 . . ?
C61 C60 C64 106.6(5) . . ?
C61 C60 C59 127.1(6) . . ?
C64 C60 C59 126.0(6) . . ?
C61 C60 Fe3 69.5(4) . . ?
C64 C60 Fe3 68.9(4) . . ?
C59 C60 Fe3 121.7(4) . . ?
C60 C61 C62 108.9(6) . . ?
C60 C61 Fe3 70.4(4) . . ?
C62 C61 Fe3 68.8(4) . . ?
C60 C61 H61 125.6 . . ?
C62 C61 H61 125.6 . . ?
Fe3 C61 H61 126.8 . . ?
C63 C62 C61 108.5(6) . . ?
C63 C62 Fe3 70.4(4) . . ?
C61 C62 Fe3 70.7(4) . . ?
C63 C62 H62 125.7 . . ?
C61 C62 H62 125.7 . . ?
Fe3 C62 H62 124.7 . . ?
C62 C63 C64 108.0(6) . . ?
C62 C63 Fe3 69.4(5) . . ?
C64 C63 Fe3 69.9(4) . . ?
C62 C63 H63 126.0 . . ?
C64 C63 H63 126.0 . . ?
Fe3 C63 H63 126.3 . . ?
C63 C64 C60 108.0(6) . . ?
C63 C64 Fe3 69.4(4) . . ?
C60 C64 Fe3 70.1(4) . . ?
C63 C64 H64 126.0 . . ?
C60 C64 H64 126.0 . . ?
Fe3 C64 H64 126.0 . . ?
C66 C65 C69 106.8(8) . . ?
C66 C65 Fe3 70.1(4) . . ?
C69 C65 Fe3 68.9(4) . . ?
C66 C65 H65 126.6 . . ?
C69 C65 H65 126.6 . . ?
Fe3 C65 H65 126.0 . . ?
C67 C66 C65 108.3(8) . . ?
C67 C66 Fe3 69.1(4) . . ?
C65 C66 Fe3 69.7(4) . . ?
C67 C66 H66 125.9 . . ?
C65 C66 H66 125.9 . . ?
Fe3 C66 H66 126.9 . . ?
C66 C67 C68 108.6(8) . . ?
C66 C67 Fe3 70.9(5) . . ?
C68 C67 Fe3 70.1(5) . . ?
C66 C67 H67 125.7 . . ?
C68 C67 H67 125.7 . . ?
Fe3 C67 H67 124.9 . . ?
C69 C68 C67 107.3(8) . . ?
C69 C68 Fe3 69.4(5) . . ?
C67 C68 Fe3 69.4(5) . . ?
C69 C68 H68 126.4 . . ?
C67 C68 H68 126.4 . . ?
Fe3 C68 H68 126.3 . . ?
C68 C69 C65 109.0(9) . . ?
C68 C69 Fe3 70.4(5) . . ?
C65 C69 Fe3 70.5(5) . . ?
C68 C69 H69 125.5 . . ?
C65 C69 H69 125.5 . . ?
Fe3 C69 H69 125.2 . . ?
C75 C70 C71 117.8(6) . . ?
C75 C70 P6 122.4(5) . . ?
C71 C70 P6 119.8(5) . . ?
C72 C71 C70 120.3(6) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 121.3(6) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 118.6(6) . . ?
C74 C73 H73 120.7 . . ?
C72 C73 H73 120.7 . . ?
C73 C74 C75 120.7(7) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C70 121.1(6) . . ?
C74 C75 H75 119.4 . . ?
C70 C75 H75 119.4 . . ?
C77 C76 C81 119.0(6) . . ?
C77 C76 P6 123.6(5) . . ?
C81 C76 P6 117.2(5) . . ?
C76 C77 C78 121.4(6) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C79 C78 C77 119.3(7) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C78 C79 C80 120.2(7) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C79 C80 C81 120.7(7) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C80 C81 C76 119.4(7) . . ?
C80 C81 H81 120.3 . . ?
C76 C81 H81 120.3 . . ?
C83 C82 C87 119.0(5) . . ?
C83 C82 P6 119.8(5) . . ?
C87 C82 P6 121.2(5) . . ?
C82 C83 C84 119.9(6) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C85 C84 C83 120.2(6) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.8(6) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C87 C86 C85 119.7(6) . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C86 C87 C82 120.4(6) . . ?
C86 C87 H87 119.8 . . ?
C82 C87 H87 119.8 . . ?
C92 C88 C89 112.3(8) . . ?
C92 C88 H88A 109.1 . . ?
C89 C88 H88A 109.1 . . ?
C92 C88 H88B 109.1 . . ?
C89 C88 H88B 109.1 . . ?
H88A C88 H88B 107.9 . . ?
C90 C89 C88 114.4(8) . . ?
C90 C89 H89A 108.7 . . ?
C88 C89 H89A 108.7 . . ?
C90 C89 H89B 108.7 . . ?
C88 C89 H89B 108.7 . . ?
H89A C89 H89B 107.6 . . ?
C91 C90 C89 117.1(9) . . ?
C91 C90 H90A 108.0 . . ?
C89 C90 H90A 108.0 . . ?
C91 C90 H90B 108.0 . . ?
C89 C90 H90B 108.0 . . ?
H90A C90 H90B 107.3 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C92 C93 118.3(7) . . ?
C88 C92 H92A 107.7 . . ?
C93 C92 H92A 107.7 . . ?
C88 C92 H92B 107.7 . . ?
C93 C92 H92B 107.7 . . ?
H92A C92 H92B 107.1 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
H O H0 109.5 . . ?
H O H 0.0 . . ?
H0 O H 109.5 . . ?
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
Pd1 P3 2.2836(15) . ?
Pd1 P6 2.3555(17) . ?
Pd1 Cl1 2.3735(15) . ?
Pd1 P1 2.3778(17) . ?
Pd2 P1 2.2823(16) . ?
Pd2 P2 2.3097(18) . ?
Pd2 P5 2.3642(19) . ?
Pd2 Cl2 2.4120(16) . ?
Pd3 P3 2.2851(15) . ?
Pd3 P2 2.2953(15) . ?
Pd3 P4 2.3598(15) . ?
Pd3 Cl3 2.3822(15) . ?
Fe1 C8 2.029(6) . ?
Fe1 C9 2.031(7) . ?
Fe1 C7 2.034(7) . ?
Fe1 C4 2.038(7) . ?
Fe1 C11 2.055(7) . ?
Fe1 C6 2.054(6) . ?
Fe1 C5 2.053(6) . ?
Fe1 C10 2.053(8) . ?
Fe1 C3 2.058(6) . ?
Fe1 C2 2.063(6) . ?
Fe2 C34 2.033(6) . ?
Fe2 C35 2.035(6) . ?
Fe2 C40 2.044(7) . ?
Fe2 C37 2.048(6) . ?
Fe2 C31 2.047(5) . ?
Fe2 C33 2.056(7) . ?
Fe2 C38 2.055(7) . ?
Fe2 C36 2.059(7) . ?
Fe2 C32 2.060(6) . ?
Fe2 C39 2.064(7) . ?
Fe3 C62 2.027(8) . ?
Fe3 C63 2.040(7) . ?
Fe3 C69 2.043(8) . ?
Fe3 C67 2.046(8) . ?
Fe3 C64 2.046(7) . ?
Fe3 C61 2.051(7) . ?
Fe3 C68 2.055(8) . ?
Fe3 C60 2.062(6) . ?
Fe3 C65 2.064(7) . ?
Fe3 C66 2.069(7) . ?
P1 C59 1.873(6) . ?
P1 H1 0.9800 . ?
P2 C30 1.853(6) . ?
P2 H2 0.9800 . ?
P3 C1 1.856(6) . ?
P3 H3 0.9800 . ?
P4 C18 1.814(6) . ?
P4 C24 1.825(6) . ?
P4 C12 1.854(6) . ?
P5 C41 1.840(6) . ?
P5 C53 1.838(7) . ?
P5 C47 1.849(6) . ?
P6 C82 1.826(6) . ?
P6 C70 1.834(6) . ?
P6 C76 1.839(6) . ?
C1 C2 1.510(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.422(8) . ?
C2 C6 1.432(7) . ?
C3 C4 1.410(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.414(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.432(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C11 1.366(9) . ?
C7 C8 1.399(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.380(8) . ?
C12 C13 1.391(8) . ?
C13 C14 1.380(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.404(8) . ?
C18 C19 1.403(8) . ?
C19 C20 1.390(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.380(8) . ?
C24 C29 1.410(8) . ?
C25 C26 1.394(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.492(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.440(8) . ?
C31 C35 1.446(8) . ?
C32 C33 1.436(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.405(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.422(9) . ?
C36 C40 1.435(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.429(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(11) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.382(9) . ?
C41 C42 1.400(8) . ?
C42 C43 1.385(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.393(8) . ?
C47 C48 1.394(8) . ?
C48 C49 1.382(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.379(10) . ?
C53 C54 1.395(10) . ?
C54 C55 1.399(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.316(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.337(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.419(10) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.500(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.410(8) . ?
C60 C64 1.437(8) . ?
C61 C62 1.411(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.420(8) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.422(10) . ?
C65 C69 1.425(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.408(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.419(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.408(11) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C75 1.397(8) . ?
C70 C71 1.407(8) . ?
C71 C72 1.385(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(9) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.379(8) . ?
C76 C81 1.399(8) . ?
C77 C78 1.393(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.372(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.383(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.392(9) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.396(8) . ?
C82 C87 1.415(8) . ?
C83 C84 1.413(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.369(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.395(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.391(8) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C92 1.470(10) . ?
C88 C89 1.552(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.546(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.500(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.528(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O H 0.9797 . ?
O H0 0.9801 . ?
O H 0.9797 . ?
