#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180001 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/95/7029599.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_7029599
loop_
_publ_author_name
'Tohmé, Ayham'
'Labouille, Stéphanie'
'Roisnel, Thierry'
'Dorcet, Vincent'
'Carmichael, Duncan'
'Paul, Frédéric'
_publ_section_title
;
 Redox-active phosphines: synthesis and crystal structures of
 palladium(ii) complexes of a metallaphosphine in two different oxidation
 states.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7002
_journal_page_last               7005
_journal_paper_doi               10.1039/c4dt00455h
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C100 H98 Cl2 Fe2 P6 Pd'
_chemical_formula_sum            'C100 H98 Cl2 Fe2 P6 Pd'
_chemical_formula_weight         1774.6
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-12-08T17:43:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.312(2)
_cell_angle_beta                 94.918(2)
_cell_angle_gamma                112.192(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6954(4)
_cell_length_b                   13.6393(4)
_cell_length_c                   15.0485(5)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.15
_cell_measurement_wavelength     0.71073
_cell_volume                     2401.81(14)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.066
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34682
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                8151
_reflns_number_total             10944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00455h2.cif
_cod_data_source_block           sqz
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029599.cif.
;
_cod_original_cell_volume        2401.81(13)
_cod_database_code               7029599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.16341(3) 0.26801(3) 0.79264(2) 0.01737(10) Uani 1 1 d .
P1 P 0.17466(6) 0.14798(5) 0.70097(4) 0.01907(16) Uani 1 1 d .
P2 P 0.01565(6) 0.25384(5) 0.69932(5) 0.01950(16) Uani 1 1 d .
C1 C 0.1084(2) 0.2203(2) 0.92369(17) 0.0224(6) Uani 1 1 d .
C2 C 0.1278(2) 0.3295(2) 0.91292(17) 0.0231(6) Uani 1 1 d .
C3 C 0.2446(2) 0.3844(2) 0.89758(17) 0.0250(6) Uani 1 1 d .
C4 C 0.2973(2) 0.3085(2) 0.89585(18) 0.0257(6) Uani 1 1 d .
C5 C 0.2130(2) 0.2075(2) 0.91277(18) 0.0249(6) Uani 1 1 d .
C6 C 0.0065(3) 0.1419(2) 0.96271(19) 0.0314(7) Uani 1 1 d .
H6A H 0.0094 0.1602 1.0262 0.047 Uiso 1 1 calc R
H6B H 0.0071 0.0706 0.9561 0.047 Uiso 1 1 calc R
H6C H -0.0637 0.1436 0.9313 0.047 Uiso 1 1 calc R
C7 C 0.0454(3) 0.3808(3) 0.9332(2) 0.0373(8) Uani 1 1 d .
H7A H -0.0299 0.3407 0.9019 0.056 Uiso 1 1 calc R
H7B H 0.0735 0.4538 0.9133 0.056 Uiso 1 1 calc R
H7C H 0.0391 0.3813 0.9977 0.056 Uiso 1 1 calc R
C8 C 0.3060(3) 0.5026(2) 0.8945(2) 0.0375(8) Uani 1 1 d .
H8A H 0.3384 0.532 0.9548 0.056 Uiso 1 1 calc R
H8B H 0.252 0.5343 0.8716 0.056 Uiso 1 1 calc R
H8C H 0.3675 0.5183 0.8552 0.056 Uiso 1 1 calc R
C9 C 0.4213(3) 0.3328(3) 0.8872(2) 0.0371(8) Uani 1 1 d .
H9A H 0.451 0.3932 0.8488 0.056 Uiso 1 1 calc R
H9B H 0.43 0.2709 0.8607 0.056 Uiso 1 1 calc R
H9C H 0.4639 0.3504 0.9463 0.056 Uiso 1 1 calc R
C10 C 0.2365(3) 0.1095(2) 0.9328(2) 0.0351(7) Uani 1 1 d .
H10A H 0.2505 0.1056 0.9975 0.053 Uiso 1 1 calc R
H10B H 0.3039 0.1121 0.9042 0.053 Uiso 1 1 calc R
H10C H 0.1704 0.0468 0.9099 0.053 Uiso 1 1 calc R
C11 C 0.1268(2) 0.1714(2) 0.58504(17) 0.0236(6) Uani 1 1 d .
H11A H 0.1944 0.2066 0.5519 0.028 Uiso 1 1 calc R
H11B H 0.0803 0.1026 0.5537 0.028 Uiso 1 1 calc R
C12 C 0.0557(2) 0.2411(2) 0.58632(17) 0.0219(6) Uani 1 1 d .
H12A H -0.0142 0.2094 0.5447 0.026 Uiso 1 1 calc R
H12B H 0.1006 0.3123 0.5657 0.026 Uiso 1 1 calc R
C13 C 0.3153(2) 0.1422(2) 0.69036(18) 0.0229(6) Uani 1 1 d .
C14 C 0.3963(2) 0.2225(2) 0.64686(19) 0.0261(6) Uani 1 1 d .
H14 H 0.3762 0.2763 0.6194 0.031 Uiso 1 1 calc R
C15 C 0.5055(3) 0.2241(2) 0.6435(2) 0.0339(7) Uani 1 1 d .
H15 H 0.56 0.2794 0.6142 0.041 Uiso 1 1 calc R
C16 C 0.5355(3) 0.1461(3) 0.6821(2) 0.0411(8) Uani 1 1 d .
H16 H 0.6105 0.1472 0.6795 0.049 Uiso 1 1 calc R
C17 C 0.4564(3) 0.0662(3) 0.7248(2) 0.0418(8) Uani 1 1 d .
H17 H 0.477 0.0121 0.7512 0.05 Uiso 1 1 calc R
C18 C 0.3474(3) 0.0643(2) 0.7293(2) 0.0310(7) Uani 1 1 d .
H18 H 0.2938 0.0091 0.7593 0.037 Uiso 1 1 calc R
C19 C 0.0830(2) 0.0072(2) 0.71199(18) 0.0220(6) Uani 1 1 d .
C20 C 0.0782(3) -0.0728(2) 0.65150(19) 0.0290(7) Uani 1 1 d .
H20 H 0.1299 -0.0571 0.6067 0.035 Uiso 1 1 calc R
C21 C -0.0020(3) -0.1755(2) 0.6565(2) 0.0343(7) Uani 1 1 d .
H21 H -0.0059 -0.229 0.6143 0.041 Uiso 1 1 calc R
C22 C -0.0762(3) -0.1998(2) 0.7227(2) 0.0336(7) Uani 1 1 d .
H22 H -0.1306 -0.2699 0.726 0.04 Uiso 1 1 calc R
C23 C -0.0710(3) -0.1220(2) 0.78396(19) 0.0287(7) Uani 1 1 d .
H23 H -0.1207 -0.1388 0.8302 0.034 Uiso 1 1 calc R
C24 C 0.0072(2) -0.0191(2) 0.77783(18) 0.0239(6) Uani 1 1 d .
H24 H 0.009 0.0344 0.8193 0.029 Uiso 1 1 calc R
C25 C -0.1183(2) 0.1381(2) 0.70375(19) 0.0236(6) Uani 1 1 d .
C26 C -0.1563(3) 0.0529(2) 0.6413(2) 0.0318(7) Uani 1 1 d .
H26 H -0.1167 0.0571 0.5898 0.038 Uiso 1 1 calc R
C27 C -0.2511(3) -0.0377(2) 0.6533(2) 0.0390(8) Uani 1 1 d .
H27 H -0.2759 -0.0947 0.6101 0.047 Uiso 1 1 calc R
C28 C -0.3092(3) -0.0454(2) 0.7276(2) 0.0409(8) Uani 1 1 d .
H28 H -0.373 -0.1082 0.7363 0.049 Uiso 1 1 calc R
C29 C -0.2746(3) 0.0388(2) 0.7900(2) 0.0361(8) Uani 1 1 d .
H29 H -0.3152 0.0339 0.841 0.043 Uiso 1 1 calc R
C30 C -0.1811(2) 0.1295(2) 0.7777(2) 0.0289(7) Uani 1 1 d .
H30 H -0.1588 0.1872 0.8201 0.035 Uiso 1 1 calc R
C31 C -0.0377(2) 0.3610(2) 0.68467(18) 0.0231(6) Uani 1 1 d .
C32 C -0.1402(3) 0.3441(2) 0.6327(2) 0.0311(7) Uani 1 1 d .
H32 H -0.1861 0.2751 0.6086 0.037 Uiso 1 1 calc R
C33 C -0.1754(3) 0.4280(2) 0.6160(2) 0.0355(7) Uani 1 1 d .
H33 H -0.2446 0.4161 0.58 0.043 Uiso 1 1 calc R
C34 C -0.1105(3) 0.5276(2) 0.6513(2) 0.0372(8) Uani 1 1 d .
H34 H -0.1349 0.5845 0.6397 0.045 Uiso 1 1 calc R
C35 C -0.0095(3) 0.5454(2) 0.7040(2) 0.0360(8) Uani 1 1 d .
H35 H 0.0346 0.6143 0.7292 0.043 Uiso 1 1 calc R
C36 C 0.0279(2) 0.4621(2) 0.7201(2) 0.0281(7) Uani 1 1 d .
H36 H 0.098 0.4748 0.7552 0.034 Uiso 1 1 calc R
C37 C 0.2546(2) 0.3684(2) 0.71837(17) 0.0173(5) Uani 1 1 d .
C38 C 0.3201(2) 0.4383(2) 0.67636(17) 0.0206(6) Uani 1 1 d .
P4 P 0.43409(6) 0.53524(5) 0.63216(4) 0.01898(16) Uani 1 1 d .
C41 C 0.3922(3) 0.6486(2) 0.61287(18) 0.0247(6) Uani 1 1 d .
C42 C 0.2794(3) 0.6383(3) 0.6185(2) 0.0391(8) Uani 1 1 d .
H42 H 0.2241 0.5732 0.6347 0.047 Uiso 1 1 calc R
C43 C 0.2489(3) 0.7250(3) 0.6000(3) 0.0523(10) Uani 1 1 d .
H43 H 0.172 0.7181 0.6031 0.063 Uiso 1 1 calc R
C44 C 0.3283(3) 0.8196(3) 0.5774(2) 0.0444(9) Uani 1 1 d .
H44 H 0.3069 0.8784 0.5663 0.053 Uiso 1 1 calc R
C45 C 0.4392(3) 0.8292(2) 0.5709(2) 0.0412(8) Uani 1 1 d .
H45 H 0.4943 0.8946 0.5549 0.049 Uiso 1 1 calc R
C46 C 0.4709(3) 0.7438(2) 0.5877(2) 0.0344(7) Uani 1 1 d .
H46 H 0.5473 0.7506 0.5818 0.041 Uiso 1 1 calc R
C47 C 0.5453(2) 0.5775(2) 0.72619(18) 0.0245(6) Uani 1 1 d .
C48 C 0.5560(3) 0.6582(2) 0.78738(19) 0.0342(7) Uani 1 1 d .
H48 H 0.5072 0.6964 0.7794 0.041 Uiso 1 1 calc R
C49 C 0.6379(3) 0.6831(3) 0.8601(2) 0.0516(10) Uani 1 1 d .
H49 H 0.6451 0.7386 0.9015 0.062 Uiso 1 1 calc R
C50 C 0.7088(3) 0.6278(3) 0.8726(2) 0.0532(11) Uani 1 1 d .
H50 H 0.7647 0.6454 0.9225 0.064 Uiso 1 1 calc R
C51 C 0.6990(3) 0.5463(3) 0.8123(2) 0.0473(9) Uani 1 1 d .
H51 H 0.747 0.5073 0.8213 0.057 Uiso 1 1 calc R
C52 C 0.6174(3) 0.5226(3) 0.7382(2) 0.0351(7) Uani 1 1 d .
H52 H 0.6115 0.4684 0.6958 0.042 Uiso 1 1 calc R
Pd1 Pd 0.5 0.5 0.5 0.01716(8) Uani 1 2 d S
Cl1 Cl 0.31994(6) 0.37421(5) 0.45856(4) 0.02536(16) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C37 Fe1 C4 91.93(11) . .
C37 Fe1 C3 85.47(11) . .
C4 Fe1 C3 39.48(11) . .
C37 Fe1 C5 129.15(11) . .
C4 Fe1 C5 39.39(11) . .
C3 Fe1 C5 65.52(11) . .
C37 Fe1 C2 116.03(10) . .
C4 Fe1 C2 65.85(11) . .
C3 Fe1 C2 38.98(10) . .
C5 Fe1 C2 65.09(10) . .
C37 Fe1 C1 150.59(11) . .
C4 Fe1 C1 65.62(11) . .
C3 Fe1 C1 65.12(10) . .
C5 Fe1 C1 38.68(10) . .
C2 Fe1 C1 38.65(10) . .
C37 Fe1 P1 86.40(7) . .
C4 Fe1 P1 110.09(8) . .
C3 Fe1 P1 147.97(8) . .
C5 Fe1 P1 96.85(7) . .
C2 Fe1 P1 156.84(8) . .
C1 Fe1 P1 118.23(7) . .
C37 Fe1 P2 87.79(8) . .
C4 Fe1 P2 167.27(8) . .
C3 Fe1 P2 127.89(8) . .
C5 Fe1 P2 143.03(8) . .
C2 Fe1 P2 102.92(8) . .
C1 Fe1 P2 109.88(8) . .
P1 Fe1 P2 82.60(3) . .
C13 P1 C19 102.52(12) . .
C13 P1 C11 103.58(12) . .
C19 P1 C11 101.35(13) . .
C13 P1 Fe1 118.58(9) . .
C19 P1 Fe1 119.31(9) . .
C11 P1 Fe1 109.17(9) . .
C31 P2 C25 101.35(12) . .
C31 P2 C12 100.65(12) . .
C25 P2 C12 103.29(13) . .
C31 P2 Fe1 122.80(10) . .
C25 P2 Fe1 119.00(9) . .
C12 P2 Fe1 106.79(9) . .
C5 C1 C2 107.6(2) . .
C5 C1 C6 126.1(3) . .
C2 C1 C6 124.5(2) . .
C5 C1 Fe1 69.36(15) . .
C2 C1 Fe1 69.69(14) . .
C6 C1 Fe1 138.1(2) . .
C3 C2 C1 108.4(2) . .
C3 C2 C7 125.6(3) . .
C1 C2 C7 125.0(3) . .
C3 C2 Fe1 69.98(14) . .
C1 C2 Fe1 71.67(14) . .
C7 C2 Fe1 133.5(2) . .
C2 C3 C4 107.9(2) . .
C2 C3 C8 126.4(3) . .
C4 C3 C8 125.3(3) . .
C2 C3 Fe1 71.04(15) . .
C4 C3 Fe1 69.38(15) . .
C8 C3 Fe1 130.5(2) . .
C5 C4 C3 107.6(2) . .
C5 C4 C9 126.3(3) . .
C3 C4 C9 125.8(3) . .
C5 C4 Fe1 71.41(16) . .
C3 C4 Fe1 71.15(16) . .
C9 C4 Fe1 127.49(19) . .
C1 C5 C4 108.5(2) . .
C1 C5 C10 125.3(3) . .
C4 C5 C10 125.3(3) . .
C1 C5 Fe1 71.96(16) . .
C4 C5 Fe1 69.21(16) . .
C10 C5 Fe1 133.3(2) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P1 110.78(17) . .
C12 C11 H11A 109.5 . .
P1 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
P1 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C11 C12 P2 111.13(18) . .
C11 C12 H12A 109.4 . .
P2 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
P2 C12 H12B 109.4 . .
H12A C12 H12B 108 . .
C18 C13 C14 118.2(3) . .
C18 C13 P1 122.2(2) . .
C14 C13 P1 119.4(2) . .
C15 C14 C13 120.6(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 120.3(3) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 119.7(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 120.4(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 120.7(3) . .
C17 C18 H18 119.7 . .
C13 C18 H18 119.7 . .
C24 C19 C20 118.2(2) . .
C24 C19 P1 118.79(19) . .
C20 C19 P1 122.6(2) . .
C21 C20 C19 120.4(3) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 120.3(3) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 120.0(3) . .
C23 C22 H22 120 . .
C21 C22 H22 120 . .
C22 C23 C24 119.8(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C19 121.3(2) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
C26 C25 C30 117.6(3) . .
C26 C25 P2 123.4(2) . .
C30 C25 P2 118.7(2) . .
C27 C26 C25 121.0(3) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.3(3) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 119.9(3) . .
C27 C28 H28 120 . .
C29 C28 H28 120 . .
C30 C29 C28 119.9(3) . .
C30 C29 H29 120 . .
C28 C29 H29 120 . .
C29 C30 C25 121.2(3) . .
C29 C30 H30 119.4 . .
C25 C30 H30 119.4 . .
C36 C31 C32 119.2(3) . .
C36 C31 P2 119.9(2) . .
C32 C31 P2 120.8(2) . .
C33 C32 C31 120.4(3) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34 C33 C32 120.3(3) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 120.1(3) . .
C33 C34 H34 120 . .
C35 C34 H34 120 . .
C34 C35 C36 120.2(3) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C31 C36 C35 119.9(3) . .
C31 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C38 C37 Fe1 174.4(2) . .
C37 C38 P4 168.5(3) . .
C38 P4 C41 106.47(13) . .
C38 P4 C47 103.45(13) . .
C41 P4 C47 105.39(13) . .
C38 P4 Pd1 120.34(9) . .
C41 P4 Pd1 106.97(9) . .
C47 P4 Pd1 113.16(9) . .
C46 C41 C42 119.3(3) . .
C46 C41 P4 120.2(2) . .
C42 C41 P4 120.4(2) . .
C41 C42 C43 119.2(3) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
C44 C43 C42 120.9(3) . .
C44 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
C43 C44 C45 119.8(3) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C44 C45 C46 120.3(3) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C41 C46 C45 120.5(3) . .
C41 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C52 C47 C48 119.5(3) . .
C52 C47 P4 117.9(2) . .
C48 C47 P4 122.6(2) . .
C49 C48 C47 120.1(3) . .
C49 C48 H48 120 . .
C47 C48 H48 120 . .
C50 C49 C48 120.5(3) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C51 120.3(3) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C52 119.1(4) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C47 C52 C51 120.6(3) . .
C47 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
Cl1 Pd1 Cl1 179.9990(10) 2_666 .
Cl1 Pd1 P4 90.91(2) 2_666 .
Cl1 Pd1 P4 89.09(2) . .
Cl1 Pd1 P4 89.09(2) 2_666 2_666
Cl1 Pd1 P4 90.91(2) . 2_666
P4 Pd1 P4 180 . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.872(3) .
Fe1 C4 2.106(3) .
Fe1 C3 2.129(3) .
Fe1 C5 2.135(3) .
Fe1 C2 2.143(2) .
Fe1 C1 2.169(3) .
Fe1 P1 2.1885(7) .
Fe1 P2 2.1908(8) .
P1 C13 1.837(3) .
P1 C19 1.848(3) .
P1 C11 1.867(3) .
P2 C31 1.835(3) .
P2 C25 1.839(3) .
P2 C12 1.842(3) .
C1 C5 1.426(4) .
C1 C2 1.427(4) .
C1 C6 1.502(4) .
C2 C3 1.426(4) .
C2 C7 1.511(4) .
C3 C4 1.431(4) .
C3 C8 1.505(4) .
C4 C5 1.429(4) .
C4 C9 1.499(4) .
C5 C10 1.503(4) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 C12 1.540(4) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C18 1.390(4) .
C13 C14 1.399(4) .
C14 C15 1.384(4) .
C14 H14 0.95 .
C15 C16 1.375(4) .
C15 H15 0.95 .
C16 C17 1.378(5) .
C16 H16 0.95 .
C17 C18 1.382(4) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C24 1.394(4) .
C19 C20 1.397(4) .
C20 C21 1.393(4) .
C20 H20 0.95 .
C21 C22 1.385(4) .
C21 H21 0.95 .
C22 C23 1.380(4) .
C22 H22 0.95 .
C23 C24 1.388(4) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C26 1.398(4) .
C25 C30 1.404(4) .
C26 C27 1.387(4) .
C26 H26 0.95 .
C27 C28 1.375(5) .
C27 H27 0.95 .
C28 C29 1.388(5) .
C28 H28 0.95 .
C29 C30 1.380(4) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 C36 1.389(4) .
C31 C32 1.398(4) .
C32 C33 1.393(4) .
C32 H32 0.95 .
C33 C34 1.371(4) .
C33 H33 0.95 .
C34 C35 1.387(4) .
C34 H34 0.95 .
C35 C36 1.402(4) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.224(4) .
C38 P4 1.736(3) .
P4 C41 1.832(3) .
P4 C47 1.834(3) .
P4 Pd1 2.3378(6) .
C41 C46 1.385(4) .
C41 C42 1.395(4) .
C42 C43 1.399(4) .
C42 H42 0.95 .
C43 C44 1.371(5) .
C43 H43 0.95 .
C44 C45 1.376(5) .
C44 H44 0.95 .
C45 C46 1.387(4) .
C45 H45 0.95 .
C46 H46 0.95 .
C47 C52 1.386(4) .
C47 C48 1.391(4) .
C48 C49 1.389(5) .
C48 H48 0.95 .
C49 C50 1.378(5) .
C49 H49 0.95 .
C50 C51 1.392(5) .
C50 H50 0.95 .
C51 C52 1.403(4) .
C51 H51 0.95 .
C52 H52 0.95 .
Pd1 Cl1 2.3106(7) 2_666
Pd1 Cl1 2.3106(7) .
Pd1 P4 2.3378(6) 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C37 Fe1 P1 C13 63.76(13) .
C4 Fe1 P1 C13 -26.97(14) .
C3 Fe1 P1 C13 -11.77(19) .
C5 Fe1 P1 C13 -65.26(13) .
C2 Fe1 P1 C13 -102.3(2) .
C1 Fe1 P1 C13 -99.36(13) .
P2 Fe1 P1 C13 152.00(11) .
C37 Fe1 P1 C19 -170.16(13) .
C4 Fe1 P1 C19 99.10(13) .
C3 Fe1 P1 C19 114.31(18) .
C5 Fe1 P1 C19 60.82(13) .
C2 Fe1 P1 C19 23.7(2) .
C1 Fe1 P1 C19 26.71(14) .
P2 Fe1 P1 C19 -81.92(11) .
C37 Fe1 P1 C11 -54.44(12) .
C4 Fe1 P1 C11 -145.17(13) .
C3 Fe1 P1 C11 -129.97(17) .
C5 Fe1 P1 C11 176.54(12) .
C2 Fe1 P1 C11 139.5(2) .
C1 Fe1 P1 C11 142.44(13) .
P2 Fe1 P1 C11 33.80(10) .
C37 Fe1 P2 C31 -68.22(13) .
C4 Fe1 P2 C31 20.8(4) .
C3 Fe1 P2 C31 14.30(14) .
C5 Fe1 P2 C31 113.56(16) .
C2 Fe1 P2 C31 48.00(13) .
C1 Fe1 P2 C31 87.72(13) .
P1 Fe1 P2 C31 -154.87(11) .
C37 Fe1 P2 C25 163.10(12) .
C4 Fe1 P2 C25 -107.9(4) .
C3 Fe1 P2 C25 -114.38(14) .
C5 Fe1 P2 C25 -15.13(16) .
C2 Fe1 P2 C25 -80.69(12) .
C1 Fe1 P2 C25 -40.96(12) .
P1 Fe1 P2 C25 76.45(10) .
C37 Fe1 P2 C12 46.87(11) .
C4 Fe1 P2 C12 135.9(4) .
C3 Fe1 P2 C12 129.39(13) .
C5 Fe1 P2 C12 -131.35(15) .
C2 Fe1 P2 C12 163.08(12) .
C1 Fe1 P2 C12 -157.19(12) .
P1 Fe1 P2 C12 -39.78(9) .
C37 Fe1 C1 C5 -80.9(3) .
C4 Fe1 C1 C5 -37.66(16) .
C3 Fe1 C1 C5 -81.28(17) .
C2 Fe1 C1 C5 -118.9(2) .
P1 Fe1 C1 C5 62.98(17) .
P2 Fe1 C1 C5 155.20(14) .
C37 Fe1 C1 C2 38.0(3) .
C4 Fe1 C1 C2 81.23(18) .
C3 Fe1 C1 C2 37.61(16) .
C5 Fe1 C1 C2 118.9(2) .
P1 Fe1 C1 C2 -178.13(14) .
P2 Fe1 C1 C2 -85.91(16) .
C37 Fe1 C1 C6 157.5(3) .
C4 Fe1 C1 C6 -159.2(3) .
C3 Fe1 C1 C6 157.1(3) .
C5 Fe1 C1 C6 -121.6(4) .
C2 Fe1 C1 C6 119.5(4) .
P1 Fe1 C1 C6 -58.6(3) .
P2 Fe1 C1 C6 33.6(3) .
C5 C1 C2 C3 -1.4(3) .
C6 C1 C2 C3 164.3(3) .
Fe1 C1 C2 C3 -60.64(18) .
C5 C1 C2 C7 -170.0(3) .
C6 C1 C2 C7 -4.3(4) .
Fe1 C1 C2 C7 130.8(3) .
C5 C1 C2 Fe1 59.25(18) .
C6 C1 C2 Fe1 -135.1(3) .
C37 Fe1 C2 C3 -42.0(2) .
C4 Fe1 C2 C3 37.75(17) .
C5 Fe1 C2 C3 81.23(18) .
C1 Fe1 C2 C3 118.3(2) .
P1 Fe1 C2 C3 122.5(2) .
P2 Fe1 C2 C3 -135.90(15) .
C37 Fe1 C2 C1 -160.33(16) .
C4 Fe1 C2 C1 -80.58(18) .
C3 Fe1 C2 C1 -118.3(2) .
C5 Fe1 C2 C1 -37.10(16) .
P1 Fe1 C2 C1 4.2(3) .
P2 Fe1 C2 C1 105.76(15) .
C37 Fe1 C2 C7 78.5(3) .
C4 Fe1 C2 C7 158.3(3) .
C3 Fe1 C2 C7 120.5(4) .
C5 Fe1 C2 C7 -158.3(3) .
C1 Fe1 C2 C7 -121.2(4) .
P1 Fe1 C2 C7 -117.0(3) .
P2 Fe1 C2 C7 -15.4(3) .
C1 C2 C3 C4 1.9(3) .
C7 C2 C3 C4 170.4(3) .
Fe1 C2 C3 C4 -59.82(18) .
C1 C2 C3 C8 -171.5(3) .
C7 C2 C3 C8 -3.0(4) .
Fe1 C2 C3 C8 126.8(3) .
C1 C2 C3 Fe1 61.70(18) .
C7 C2 C3 Fe1 -129.8(3) .
C37 Fe1 C3 C2 142.91(18) .
C4 Fe1 C3 C2 -118.5(2) .
C5 Fe1 C3 C2 -80.03(17) .
C1 Fe1 C3 C2 -37.29(16) .
P1 Fe1 C3 C2 -141.30(15) .
P2 Fe1 C3 C2 59.26(18) .
C37 Fe1 C3 C4 -98.59(17) .
C5 Fe1 C3 C4 38.47(16) .
C2 Fe1 C3 C4 118.5(2) .
C1 Fe1 C3 C4 81.21(17) .
P1 Fe1 C3 C4 -22.8(2) .
P2 Fe1 C3 C4 177.76(13) .
C37 Fe1 C3 C8 20.8(3) .
C4 Fe1 C3 C8 119.4(3) .
C5 Fe1 C3 C8 157.8(3) .
C2 Fe1 C3 C8 -122.1(4) .
C1 Fe1 C3 C8 -159.4(3) .
P1 Fe1 C3 C8 96.6(3) .
P2 Fe1 C3 C8 -62.9(3) .
C2 C3 C4 C5 -1.6(3) .
C8 C3 C4 C5 171.8(3) .
Fe1 C3 C4 C5 -62.51(19) .
C2 C3 C4 C9 -176.0(3) .
C8 C3 C4 C9 -2.5(4) .
Fe1 C3 C4 C9 123.1(3) .
C2 C3 C4 Fe1 60.87(18) .
C8 C3 C4 Fe1 -125.7(3) .
C37 Fe1 C4 C5 -162.67(16) .
C3 Fe1 C4 C5 116.8(2) .
C2 Fe1 C4 C5 79.55(16) .
C1 Fe1 C4 C5 36.99(15) .
P1 Fe1 C4 C5 -75.79(15) .
P2 Fe1 C4 C5 108.8(4) .
C37 Fe1 C4 C3 80.49(16) .
C5 Fe1 C4 C3 -116.8(2) .
C2 Fe1 C4 C3 -37.29(15) .
C1 Fe1 C4 C3 -79.85(16) .
P1 Fe1 C4 C3 167.36(14) .
P2 Fe1 C4 C3 -8.0(5) .
C37 Fe1 C4 C9 -40.7(3) .
C3 Fe1 C4 C9 -121.2(3) .
C5 Fe1 C4 C9 122.0(3) .
C2 Fe1 C4 C9 -158.5(3) .
C1 Fe1 C4 C9 159.0(3) .
P1 Fe1 C4 C9 46.2(3) .
P2 Fe1 C4 C9 -129.2(3) .
C2 C1 C5 C4 0.4(3) .
C6 C1 C5 C4 -165.0(3) .
Fe1 C1 C5 C4 59.83(19) .
C2 C1 C5 C10 169.8(3) .
C6 C1 C5 C10 4.4(4) .
Fe1 C1 C5 C10 -130.7(3) .
C2 C1 C5 Fe1 -59.46(18) .
C6 C1 C5 Fe1 135.2(3) .
C3 C4 C5 C1 0.8(3) .
C9 C4 C5 C1 175.1(3) .
Fe1 C4 C5 C1 -61.56(19) .
C3 C4 C5 C10 -168.7(3) .
C9 C4 C5 C10 5.7(4) .
Fe1 C4 C5 C10 129.0(3) .
C3 C4 C5 Fe1 62.34(19) .
C9 C4 C5 Fe1 -123.3(3) .
C37 Fe1 C5 C1 141.30(16) .
C4 Fe1 C5 C1 118.7(2) .
C3 Fe1 C5 C1 80.16(17) .
C2 Fe1 C5 C1 37.08(16) .
P1 Fe1 C5 C1 -127.77(15) .
P2 Fe1 C5 C1 -41.0(2) .
C37 Fe1 C5 C4 22.6(2) .
C3 Fe1 C5 C4 -38.56(15) .
C2 Fe1 C5 C4 -81.64(17) .
C1 Fe1 C5 C4 -118.7(2) .
P1 Fe1 C5 C4 113.51(14) .
P2 Fe1 C5 C4 -159.70(13) .
C37 Fe1 C5 C10 -96.8(3) .
C4 Fe1 C5 C10 -119.4(4) .
C3 Fe1 C5 C10 -157.9(3) .
C2 Fe1 C5 C10 159.0(3) .
C1 Fe1 C5 C10 121.9(4) .
P1 Fe1 C5 C10 -5.9(3) .
P2 Fe1 C5 C10 80.9(3) .
C13 P1 C11 C12 -146.18(19) .
C19 P1 C11 C12 107.8(2) .
Fe1 P1 C11 C12 -19.0(2) .
P1 C11 C12 P2 -12.3(2) .
C31 P2 C12 C11 168.18(19) .
C25 P2 C12 C11 -87.3(2) .
Fe1 P2 C12 C11 38.9(2) .
C19 P1 C13 C18 -29.4(3) .
C11 P1 C13 C18 -134.5(2) .
Fe1 P1 C13 C18 104.4(2) .
C19 P1 C13 C14 155.0(2) .
C11 P1 C13 C14 49.8(2) .
Fe1 P1 C13 C14 -71.3(2) .
C18 C13 C14 C15 -0.4(4) .
P1 C13 C14 C15 175.4(2) .
C13 C14 C15 C16 0.6(5) .
C14 C15 C16 C17 -0.2(5) .
C15 C16 C17 C18 -0.3(5) .
C16 C17 C18 C13 0.5(5) .
C14 C13 C18 C17 -0.1(4) .
P1 C13 C18 C17 -175.9(2) .
C13 P1 C19 C24 134.4(2) .
C11 P1 C19 C24 -118.7(2) .
Fe1 P1 C19 C24 1.0(3) .
C13 P1 C19 C20 -52.2(3) .
C11 P1 C19 C20 54.6(3) .
Fe1 P1 C19 C20 174.4(2) .
C24 C19 C20 C21 1.1(4) .
P1 C19 C20 C21 -172.3(2) .
C19 C20 C21 C22 -1.4(5) .
C20 C21 C22 C23 0.2(5) .
C21 C22 C23 C24 1.3(5) .
C22 C23 C24 C19 -1.5(5) .
C20 C19 C24 C23 0.3(4) .
P1 C19 C24 C23 174.0(2) .
C31 P2 C25 C26 117.7(3) .
C12 P2 C25 C26 13.7(3) .
Fe1 P2 C25 C26 -104.3(2) .
C31 P2 C25 C30 -68.3(2) .
C12 P2 C25 C30 -172.3(2) .
Fe1 P2 C25 C30 69.7(2) .
C30 C25 C26 C27 -1.5(4) .
P2 C25 C26 C27 172.6(2) .
C25 C26 C27 C28 -0.3(5) .
C26 C27 C28 C29 1.4(5) .
C27 C28 C29 C30 -0.7(5) .
C28 C29 C30 C25 -1.1(5) .
C26 C25 C30 C29 2.2(4) .
P2 C25 C30 C29 -172.1(2) .
C25 P2 C31 C36 148.4(2) .
C12 P2 C31 C36 -105.6(2) .
Fe1 P2 C31 C36 12.5(3) .
C25 P2 C31 C32 -36.3(3) .
C12 P2 C31 C32 69.8(3) .
Fe1 P2 C31 C32 -172.14(19) .
C36 C31 C32 C33 0.6(4) .
P2 C31 C32 C33 -174.8(2) .
C31 C32 C33 C34 -0.8(5) .
C32 C33 C34 C35 0.0(5) .
C33 C34 C35 C36 1.1(5) .
C32 C31 C36 C35 0.5(4) .
P2 C31 C36 C35 175.9(2) .
C34 C35 C36 C31 -1.3(5) .
C37 C38 P4 C41 -133.6(11) .
C37 C38 P4 C47 -22.8(12) .
C37 C38 P4 Pd1 104.7(11) .
C38 P4 C41 C46 172.3(2) .
C47 P4 C41 C46 62.8(3) .
Pd1 P4 C41 C46 -57.9(2) .
C38 P4 C41 C42 -11.4(3) .
C47 P4 C41 C42 -120.8(2) .
Pd1 P4 C41 C42 118.5(2) .
C46 C41 C42 C43 -1.1(5) .
P4 C41 C42 C43 -177.5(3) .
C41 C42 C43 C44 -0.7(5) .
C42 C43 C44 C45 1.4(6) .
C43 C44 C45 C46 -0.4(5) .
C42 C41 C46 C45 2.1(5) .
P4 C41 C46 C45 178.5(2) .
C44 C45 C46 C41 -1.3(5) .
C38 P4 C47 C52 88.1(2) .
C41 P4 C47 C52 -160.3(2) .
Pd1 P4 C47 C52 -43.8(2) .
C38 P4 C47 C48 -88.8(2) .
C41 P4 C47 C48 22.8(3) .
Pd1 P4 C47 C48 139.3(2) .
C52 C47 C48 C49 -0.3(4) .
P4 C47 C48 C49 176.5(2) .
C47 C48 C49 C50 -0.3(5) .
C48 C49 C50 C51 0.0(5) .
C49 C50 C51 C52 1.1(5) .
C48 C47 C52 C51 1.4(4) .
P4 C47 C52 C51 -175.6(2) .
C50 C51 C52 C47 -1.8(5) .
C38 P4 Pd1 Cl1 -153.75(11) 2_666
C41 P4 Pd1 Cl1 84.78(10) 2_666
C47 P4 Pd1 Cl1 -30.83(10) 2_666
C38 P4 Pd1 Cl1 26.25(11) .
C41 P4 Pd1 Cl1 -95.21(10) .
C47 P4 Pd1 Cl1 149.17(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.033 0.486 0.528 7 1 ' '
2 0.500 1.000 1.000 395 54 ' '
3 0.954 0.519 0.462 5 0 ' '
