#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301735.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_4301735
loop_
_publ_author_name
'Sushobhan Ghosh'
'Partha Sarathi Mukherjee'
_publ_section_title
;
Self-Assembled Pd(II) Metallocycles Using an Ambidentate Donor and the
Study of Square-Triangle Equilibria
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2605
_journal_page_last               2613
_journal_paper_doi               10.1021/ic802254f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         C160H128Fe4N4O8P8Pd4,6(C1O1H4),4(C1F3S1O3)
_chemical_formula_sum            'C170 H152 F12 Fe4 N4 O26 P8 Pd4 S4'
_chemical_formula_weight         3919.96
_chemical_name_common            1a
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                101.0170(10)
_cell_angle_beta                 105.5100(10)
_cell_angle_gamma                105.5460(10)
_cell_formula_units_Z            1
_cell_length_a                   13.1243(3)
_cell_length_b                   18.9229(4)
_cell_length_c                   20.2725(5)
_cell_measurement_temperature    123(1)
_cell_volume                     4482.70(18)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52709
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.8996
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         20555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                18482
_reflns_number_total             20555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802254f_si_001_1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               4301735
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.893074(15) 0.644134(10) 0.244081(10) 0.01810(5) Uani 1 1 d . . .
Fe1 Fe 0.67322(3) 0.75130(2) 0.160593(19) 0.01957(8) Uani 1 1 d . . .
P1 P 0.73611(5) 0.59008(3) 0.14295(3) 0.01836(12) Uani 1 1 d . . .
O1 O 1.23618(15) 0.79715(10) 0.59917(9) 0.0254(4) Uani 1 1 d . . .
N1 N 1.01879(18) 0.68264(12) 0.34364(11) 0.0218(4) Uani 1 1 d . . .
C1 C 0.9912(3) 0.7088(2) 0.39967(16) 0.0455(9) Uani 1 1 d . . .
H1 H 0.9184 0.7124 0.3919 0.055 Uiso 1 1 calc R . .
S1A S 0.97352(7) 0.10791(5) 0.22338(5) 0.0431(2) Uani 1 1 d . . .
F1A F 1.1002(2) 0.02970(15) 0.19273(15) 0.0714(7) Uani 1 1 d . . .
O1A O 0.8761(2) 0.04170(17) 0.18655(15) 0.0620(8) Uani 1 1 d . . .
C1A C 1.0835(3) 0.0679(2) 0.2494(2) 0.0467(8) Uani 1 1 d . . .
S1B S 0.33373(10) 0.70704(9) 0.24589(7) 0.0350(4) Uani 0.677(3) 1 d P A 1
F1B F 0.3319(5) 0.5666(2) 0.2333(3) 0.0787(14) Uani 0.677(3) 1 d P A 1
O1B O 0.2178(8) 0.6805(4) 0.2209(4) 0.0481(19) Uani 0.677(3) 1 d P A 1
C1B C 0.3711(5) 0.6334(3) 0.2813(3) 0.0427(12) Uani 0.677(3) 1 d P A 1
S1C S 0.4255(2) 0.70330(14) 0.31286(14) 0.0390(8) Uani 0.323(3) 1 d P A 2
F1C F 0.2733(9) 0.5859(5) 0.2096(4) 0.072(3) Uani 0.323(3) 1 d P A 2
O1C O 0.3711(7) 0.6735(6) 0.3593(5) 0.051(2) Uani 0.323(3) 1 d P A 2
C1C C 0.3230(12) 0.6621(7) 0.2277(7) 0.055(3) Uani 0.323(3) 1 d P A 2
Pd2 Pd 0.662633(16) 0.172667(10) 0.295606(10) 0.01861(5) Uani 1 1 d . . .
Fe2 Fe 0.44163(3) -0.04191(2) 0.150223(19) 0.02070(8) Uani 1 1 d . . .
P2 P 0.93789(5) 0.76306(3) 0.23017(3) 0.01785(12) Uani 1 1 d . . .
O2 O 1.32441(17) 0.71672(11) 0.56862(10) 0.0330(5) Uani 1 1 d . . .
N2 N 0.75140(19) 0.28057(12) 0.29231(11) 0.0248(5) Uani 1 1 d . . .
C2 C 1.0649(3) 0.7308(2) 0.46871(16) 0.0432(8) Uani 1 1 d . . .
H2 H 1.0437 0.7505 0.5077 0.052 Uiso 1 1 calc R . .
F2A F 1.0587(2) 0.01896(15) 0.28612(16) 0.0743(8) Uani 1 1 d . . .
O2A O 1.0101(2) 0.15184(17) 0.17851(17) 0.0620(8) Uani 1 1 d . . .
F2B F 0.3339(4) 0.6227(3) 0.3347(2) 0.0647(11) Uani 0.677(3) 1 d P A 1
O2B O 0.3807(6) 0.7080(4) 0.1884(5) 0.0446(14) Uani 0.677(3) 1 d P A 1
F2C F 0.3513(13) 0.6820(7) 0.1771(10) 0.059(3) Uani 0.323(3) 1 d P A 2
O2C O 0.4531(8) 0.7822(6) 0.3221(5) 0.046(2) Uani 0.323(3) 1 d P A 2
P3 P 0.56954(5) 0.14352(4) 0.17735(3) 0.01855(12) Uani 1 1 d . . .
O3 O 0.84980(16) 0.53912(10) 0.26361(10) 0.0290(4) Uani 1 1 d . . .
C3 C 1.1695(2) 0.72382(14) 0.48035(14) 0.0242(5) Uani 1 1 d . . .
F3A F 1.17992(17) 0.12164(15) 0.28831(14) 0.0683(7) Uani 1 1 d . . .
O3A O 0.9713(2) 0.15049(17) 0.28956(16) 0.0642(8) Uani 1 1 d . . .
F3B F 0.4963(7) 0.6594(5) 0.3052(3) 0.080(2) Uani 0.677(3) 1 d P A 1
O3B O 0.3873(5) 0.7727(3) 0.3062(3) 0.0617(14) Uani 0.677(3) 1 d P A 1
F3C F 0.2228(19) 0.6854(16) 0.2289(13) 0.129(9) Uani 0.323(3) 1 d P A 2
O3C O 0.472(2) 0.648(2) 0.3008(19) 0.198(16) Uani 0.323(3) 1 d P A 2
P4 P 0.57232(5) 0.06421(4) 0.31846(3) 0.01745(12) Uani 1 1 d . . .
O4 O 0.99515(17) 0.50630(12) 0.24637(12) 0.0367(5) Uani 1 1 d . . .
C4 C 1.1965(2) 0.69532(18) 0.42241(15) 0.0334(6) Uani 1 1 d . . .
H4 H 1.2676 0.6889 0.4289 0.040 Uiso 1 1 calc R . .
C5 C 1.1201(2) 0.67608(17) 0.35452(15) 0.0313(6) Uani 1 1 d . . .
H5 H 1.1403 0.6577 0.3146 0.038 Uiso 1 1 calc R . .
C6 C 1.2520(2) 0.74647(15) 0.55520(14) 0.0251(5) Uani 1 1 d . . .
C7 C 0.7038(3) 0.33495(16) 0.29517(16) 0.0314(6) Uani 1 1 d . . .
H7 H 0.6338 0.3249 0.3031 0.038 Uiso 1 1 calc R . .
C8 C 0.7540(3) 0.40523(16) 0.28690(16) 0.0313(6) Uani 1 1 d . . .
H8 H 0.7183 0.4428 0.2885 0.038 Uiso 1 1 calc R . .
C9 C 0.8561(2) 0.42056(15) 0.27633(14) 0.0266(6) Uani 1 1 d . . .
C10 C 0.9075(2) 0.36529(16) 0.27653(15) 0.0296(6) Uani 1 1 d . . .
H10 H 0.9792 0.3750 0.2711 0.035 Uiso 1 1 calc R . .
C11 C 0.8530(2) 0.29607(15) 0.28472(15) 0.0273(6) Uani 1 1 d . . .
H11 H 0.8882 0.2583 0.2850 0.033 Uiso 1 1 calc R . .
C12 C 0.9082(2) 0.49477(15) 0.26127(15) 0.0293(6) Uani 1 1 d . . .
C13 C 0.6550(2) 0.64529(14) 0.10552(13) 0.0202(5) Uani 1 1 d . . .
C14 C 0.5502(2) 0.64699(15) 0.11438(14) 0.0235(5) Uani 1 1 d . . .
H14 H 0.5100 0.6173 0.1380 0.028 Uiso 1 1 calc R . .
C15 C 0.5182(2) 0.70094(16) 0.08143(14) 0.0267(6) Uani 1 1 d . . .
H15 H 0.4524 0.7137 0.0792 0.032 Uiso 1 1 calc R . .
C16 C 0.6003(2) 0.73265(15) 0.05248(13) 0.0245(5) Uani 1 1 d . . .
H16 H 0.5989 0.7702 0.0275 0.029 Uiso 1 1 calc R . .
C17 C 0.6857(2) 0.69890(14) 0.06696(13) 0.0222(5) Uani 1 1 d . . .
H17 H 0.7510 0.7099 0.0535 0.027 Uiso 1 1 calc R . .
C18 C 0.8256(2) 0.79816(14) 0.23498(13) 0.0209(5) Uani 1 1 d . . .
C19 C 0.7451(2) 0.76480(14) 0.26617(13) 0.0219(5) Uani 1 1 d . . .
H19 H 0.7466 0.7251 0.2885 0.026 Uiso 1 1 calc R . .
C20 C 0.6634(2) 0.80110(16) 0.25800(14) 0.0274(6) Uani 1 1 d . . .
H20 H 0.5998 0.7896 0.2732 0.033 Uiso 1 1 calc R . .
C21 C 0.6926(2) 0.85723(15) 0.22342(15) 0.0291(6) Uani 1 1 d . . .
H21 H 0.6517 0.8902 0.2115 0.035 Uiso 1 1 calc R . .
C22 C 0.7921(2) 0.85711(14) 0.20920(14) 0.0252(5) Uani 1 1 d . . .
H22 H 0.8300 0.8899 0.1868 0.030 Uiso 1 1 calc R . .
C23 C 0.7643(2) 0.53856(14) 0.06890(14) 0.0212(5) Uani 1 1 d . . .
C24 C 0.8529(2) 0.50959(15) 0.08281(15) 0.0259(5) Uani 1 1 d . . .
H24 H 0.8971 0.5168 0.1307 0.031 Uiso 1 1 calc R . .
C25 C 0.8760(3) 0.47038(17) 0.02675(17) 0.0340(6) Uani 1 1 d . . .
H25 H 0.9357 0.4503 0.0363 0.041 Uiso 1 1 calc R . .
C26 C 0.8128(3) 0.46022(19) -0.04312(18) 0.0386(7) Uani 1 1 d . . .
H26 H 0.8290 0.4333 -0.0814 0.046 Uiso 1 1 calc R . .
C27 C 0.7261(2) 0.48939(18) -0.05702(16) 0.0339(6) Uani 1 1 d . . .
H27 H 0.6833 0.4830 -0.1050 0.041 Uiso 1 1 calc R . .
C28 C 0.7009(2) 0.52806(16) -0.00142(14) 0.0264(5) Uani 1 1 d . . .
H28 H 0.6404 0.5473 -0.0114 0.032 Uiso 1 1 calc R . .
C29 C 0.6309(2) 0.52037(14) 0.16231(14) 0.0227(5) Uani 1 1 d . . .
C30 C 0.5674(2) 0.44930(14) 0.11376(14) 0.0234(5) Uani 1 1 d . . .
H30 H 0.5813 0.4349 0.0704 0.028 Uiso 1 1 calc R . .
C31 C 0.4834(2) 0.39924(16) 0.12868(16) 0.0298(6) Uani 1 1 d . . .
H31 H 0.4400 0.3507 0.0953 0.036 Uiso 1 1 calc R . .
C32 C 0.4626(2) 0.41938(17) 0.19143(18) 0.0354(7) Uani 1 1 d . . .
H32 H 0.4050 0.3849 0.2013 0.042 Uiso 1 1 calc R . .
C33 C 0.5259(3) 0.49000(19) 0.23987(19) 0.0431(8) Uani 1 1 d . . .
H33 H 0.5114 0.5043 0.2831 0.052 Uiso 1 1 calc R . .
C34 C 0.6103(3) 0.54001(17) 0.22585(17) 0.0363(7) Uani 1 1 d . . .
H34 H 0.6544 0.5881 0.2599 0.044 Uiso 1 1 calc R . .
C35 C 0.9653(2) 0.76717(14) 0.14805(13) 0.0206(5) Uani 1 1 d . . .
C36 C 0.9785(2) 0.70441(16) 0.10763(16) 0.0303(6) Uani 1 1 d . . .
H36 H 0.9799 0.6615 0.1253 0.036 Uiso 1 1 calc R . .
C37 C 0.9898(3) 0.7041(2) 0.04119(19) 0.0440(8) Uani 1 1 d . . .
H37 H 0.9970 0.6606 0.0131 0.053 Uiso 1 1 calc R . .
C38 C 0.9906(3) 0.7668(2) 0.01627(17) 0.0441(8) Uani 1 1 d . . .
H38 H 0.9968 0.7661 -0.0295 0.053 Uiso 1 1 calc R . .
C39 C 0.9824(2) 0.83067(19) 0.05728(16) 0.0350(7) Uani 1 1 d . . .
H39 H 0.9848 0.8742 0.0402 0.042 Uiso 1 1 calc R . .
C40 C 0.9706(2) 0.83173(16) 0.12335(15) 0.0275(6) Uani 1 1 d . . .
H40 H 0.9662 0.8762 0.1518 0.033 Uiso 1 1 calc R . .
C41 C 1.0610(2) 0.83477(14) 0.29871(13) 0.0215(5) Uani 1 1 d . . .
C42 C 1.1657(2) 0.84998(17) 0.29128(15) 0.0310(6) Uani 1 1 d . . .
H42 H 1.1748 0.8216 0.2505 0.037 Uiso 1 1 calc R . .
C43 C 1.2573(2) 0.9069(2) 0.34358(16) 0.0409(8) Uani 1 1 d . . .
H43 H 1.3292 0.9176 0.3382 0.049 Uiso 1 1 calc R . .
C44 C 1.2458(3) 0.94791(16) 0.40303(16) 0.0355(7) Uani 1 1 d . . .
H44 H 1.3090 0.9875 0.4380 0.043 Uiso 1 1 calc R . .
C45 C 1.1425(3) 0.93154(19) 0.41179(18) 0.0446(8) Uani 1 1 d . . .
H45 H 1.1346 0.9590 0.4535 0.053 Uiso 1 1 calc R . .
C46 C 1.0497(2) 0.87488(19) 0.35972(16) 0.0391(7) Uani 1 1 d . . .
H46 H 0.9783 0.8636 0.3658 0.047 Uiso 1 1 calc R . .
C47 C 0.5312(2) 0.04681(14) 0.12604(13) 0.0198(5) Uani 1 1 d . . .
C48 C 0.4331(2) 0.00077(16) 0.06511(14) 0.0277(6) Uani 1 1 d . . .
H48 H 0.3748 0.0175 0.0417 0.033 Uiso 1 1 calc R . .
C49 C 0.4389(2) -0.07332(16) 0.04641(14) 0.0310(6) Uani 1 1 d . . .
H49 H 0.3845 -0.1153 0.0084 0.037 Uiso 1 1 calc R . .
C50 C 0.5390(2) -0.07494(16) 0.09346(15) 0.0288(6) Uani 1 1 d . . .
H50 H 0.5632 -0.1180 0.0922 0.035 Uiso 1 1 calc R . .
C51 C 0.5972(2) -0.00126(15) 0.14286(14) 0.0227(5) Uani 1 1 d . . .
H51 H 0.6671 0.0136 0.1802 0.027 Uiso 1 1 calc R . .
C52 C 0.4524(2) -0.01073(14) 0.25305(13) 0.0199(5) Uani 1 1 d . . .
C53 C 0.4398(2) -0.09059(15) 0.23167(14) 0.0239(5) Uani 1 1 d . . .
H53 H 0.4916 -0.1137 0.2522 0.029 Uiso 1 1 calc R . .
C54 C 0.3370(2) -0.12854(16) 0.17487(15) 0.0295(6) Uani 1 1 d . . .
H54 H 0.3076 -0.1816 0.1506 0.035 Uiso 1 1 calc R . .
C55 C 0.2850(2) -0.07393(17) 0.16030(15) 0.0299(6) Uani 1 1 d . . .
H55 H 0.2151 -0.0844 0.1244 0.036 Uiso 1 1 calc R . .
C56 C 0.3542(2) -0.00136(16) 0.20786(14) 0.0241(5) Uani 1 1 d . . .
H56 H 0.3389 0.0452 0.2097 0.029 Uiso 1 1 calc R . .
C57 C 0.6566(2) 0.19716(14) 0.13514(12) 0.0199(5) Uani 1 1 d . . .
C58 C 0.7472(2) 0.17565(15) 0.12688(14) 0.0243(5) Uani 1 1 d . . .
H58 H 0.7595 0.1328 0.1412 0.029 Uiso 1 1 calc R . .
C59 C 0.8191(2) 0.21645(17) 0.09796(16) 0.0306(6) Uani 1 1 d . . .
H59 H 0.8809 0.2017 0.0926 0.037 Uiso 1 1 calc R . .
C60 C 0.8014(2) 0.27876(17) 0.07676(16) 0.0334(6) Uani 1 1 d . . .
H60 H 0.8507 0.3065 0.0566 0.040 Uiso 1 1 calc R . .
C61 C 0.7124(2) 0.30054(17) 0.08482(16) 0.0308(6) Uani 1 1 d . . .
H61 H 0.7000 0.3430 0.0698 0.037 Uiso 1 1 calc R . .
C62 C 0.6405(2) 0.26050(15) 0.11492(14) 0.0259(5) Uani 1 1 d . . .
H62 H 0.5804 0.2765 0.1216 0.031 Uiso 1 1 calc R . .
C63 C 0.4454(2) 0.17104(15) 0.16146(16) 0.0271(6) Uani 1 1 d . . .
C64 C 0.3780(2) 0.16290(17) 0.09248(18) 0.0344(7) Uani 1 1 d . . .
H64 H 0.3973 0.1434 0.0525 0.041 Uiso 1 1 calc R . .
C65 C 0.2822(3) 0.18358(19) 0.0827(2) 0.0485(9) Uani 1 1 d . . .
H65 H 0.2358 0.1779 0.0358 0.058 Uiso 1 1 calc R . .
C66 C 0.2542(3) 0.2121(2) 0.1401(3) 0.0557(11) Uani 1 1 d . . .
H66 H 0.1880 0.2254 0.1325 0.067 Uiso 1 1 calc R . .
C67 C 0.3210(3) 0.2217(2) 0.2087(2) 0.0512(10) Uani 1 1 d . . .
H67 H 0.3016 0.2423 0.2483 0.061 Uiso 1 1 calc R . .
C68 C 0.4167(3) 0.20115(17) 0.21953(19) 0.0354(7) Uani 1 1 d . . .
H68 H 0.4630 0.2076 0.2667 0.042 Uiso 1 1 calc R . .
C69 C 0.5255(2) 0.09717(14) 0.39179(14) 0.0218(5) Uani 1 1 d . . .
C70 C 0.4293(2) 0.11753(16) 0.37712(15) 0.0280(6) Uani 1 1 d . . .
H70 H 0.3833 0.1074 0.3290 0.034 Uiso 1 1 calc R . .
C71 C 0.4003(3) 0.15247(18) 0.43230(18) 0.0358(7) Uani 1 1 d . . .
H71 H 0.3347 0.1665 0.4221 0.043 Uiso 1 1 calc R . .
C72 C 0.4665(3) 0.16692(17) 0.50223(17) 0.0368(7) Uani 1 1 d . . .
H72 H 0.4473 0.1921 0.5400 0.044 Uiso 1 1 calc R . .
C73 C 0.5599(3) 0.14514(16) 0.51758(15) 0.0320(6) Uani 1 1 d . . .
H73 H 0.6036 0.1537 0.5658 0.038 Uiso 1 1 calc R . .
C74 C 0.5906(2) 0.11060(15) 0.46260(14) 0.0256(5) Uani 1 1 d . . .
H74 H 0.6558 0.0962 0.4733 0.031 Uiso 1 1 calc R . .
C75 C 0.6718(2) 0.01833(14) 0.35165(13) 0.0194(5) Uani 1 1 d . . .
C76 C 0.6449(2) -0.03809(14) 0.38567(13) 0.0228(5) Uani 1 1 d . . .
H76 H 0.5725 -0.0540 0.3901 0.027 Uiso 1 1 calc R . .
C77 C 0.7231(2) -0.07083(15) 0.41298(14) 0.0263(5) Uani 1 1 d . . .
H77 H 0.7046 -0.1090 0.4363 0.032 Uiso 1 1 calc R . .
C78 C 0.8286(2) -0.04777(16) 0.40631(14) 0.0284(6) Uani 1 1 d . . .
H78 H 0.8824 -0.0702 0.4252 0.034 Uiso 1 1 calc R . .
C79 C 0.8559(2) 0.00748(16) 0.37239(15) 0.0287(6) Uani 1 1 d . . .
H79 H 0.9281 0.0227 0.3677 0.034 Uiso 1 1 calc R . .
C80 C 0.7783(2) 0.04112(15) 0.34502(13) 0.0231(5) Uani 1 1 d . . .
H80 H 0.7974 0.0794 0.3219 0.028 Uiso 1 1 calc R . .
O81 O 1.0571(3) 0.4186(2) 0.13942(17) 0.0728(9) Uani 1 1 d . . .
H81 H 1.0466 0.4474 0.1721 0.087 Uiso 1 1 calc R . .
C81 C 1.1379(4) 0.3892(3) 0.1691(3) 0.0701(13) Uani 1 1 d . . .
H81A H 1.1872 0.3882 0.1404 0.105 Uiso 1 1 calc R . .
H81B H 1.1015 0.3371 0.1700 0.105 Uiso 1 1 calc R . .
H81C H 1.1824 0.4213 0.2179 0.105 Uiso 1 1 calc R . .
O82 O 1.5140(5) 0.6736(4) 0.6173(5) 0.192(3) Uani 1 1 d . . .
H82 H 1.4722 0.6954 0.5971 0.230 Uiso 1 1 calc R . .
C82 C 1.4729(11) 0.5994(5) 0.5845(9) 0.291(10) Uani 1 1 d . . .
H82A H 1.5226 0.5742 0.6074 0.436 Uiso 1 1 calc R . .
H82B H 1.4674 0.5912 0.5342 0.436 Uiso 1 1 calc R . .
H82C H 1.3980 0.5779 0.5874 0.436 Uiso 1 1 calc R . .
O83 O 0.7966(3) -0.0333(2) 0.04220(17) 0.0755(9) Uani 1 1 d . . .
H83 H 0.8279 -0.0217 0.0866 0.091 Uiso 1 1 calc R . .
C83 C 0.8663(3) 0.0129(3) 0.0130(2) 0.0651(11) Uani 1 1 d . . .
H83A H 0.8460 0.0589 0.0111 0.098 Uiso 1 1 calc R . .
H83B H 0.8559 -0.0160 -0.0353 0.098 Uiso 1 1 calc R . .
H83C H 0.9450 0.0278 0.0430 0.098 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O3 Pd1 N1 86.70(8) . . ?
O3 Pd1 P2 175.65(6) . . ?
N1 Pd1 P2 91.10(6) . . ?
O3 Pd1 P1 85.85(5) . . ?
N1 Pd1 P1 170.48(6) . . ?
P2 Pd1 P1 95.93(2) . . ?
C18 Fe1 C13 109.53(10) . . ?
C18 Fe1 C19 41.86(10) . . ?
C13 Fe1 C19 108.67(10) . . ?
C18 Fe1 C17 109.61(10) . . ?
C13 Fe1 C17 41.41(10) . . ?
C19 Fe1 C17 137.35(10) . . ?
C18 Fe1 C14 138.96(10) . . ?
C13 Fe1 C14 41.62(10) . . ?
C19 Fe1 C14 109.92(11) . . ?
C17 Fe1 C14 69.44(11) . . ?
C18 Fe1 C22 41.77(10) . . ?
C13 Fe1 C22 140.75(11) . . ?
C19 Fe1 C22 69.19(11) . . ?
C17 Fe1 C22 112.82(11) . . ?
C14 Fe1 C22 177.54(11) . . ?
C18 Fe1 C16 138.56(11) . . ?
C13 Fe1 C16 68.78(10) . . ?
C19 Fe1 C16 177.44(10) . . ?
C17 Fe1 C16 40.68(10) . . ?
C14 Fe1 C16 68.20(11) . . ?
C22 Fe1 C16 112.77(11) . . ?
C18 Fe1 C15 177.95(11) . . ?
C13 Fe1 C15 68.77(10) . . ?
C19 Fe1 C15 139.45(11) . . ?
C17 Fe1 C15 68.37(10) . . ?
C14 Fe1 C15 40.40(11) . . ?
C22 Fe1 C15 138.98(11) . . ?
C16 Fe1 C15 40.02(11) . . ?
C18 Fe1 C21 68.79(10) . . ?
C13 Fe1 C21 175.92(11) . . ?
C19 Fe1 C21 67.52(11) . . ?
C17 Fe1 C21 142.47(11) . . ?
C14 Fe1 C21 137.43(11) . . ?
C22 Fe1 C21 40.15(11) . . ?
C16 Fe1 C21 115.03(11) . . ?
C15 Fe1 C21 112.98(11) . . ?
C18 Fe1 C20 69.20(10) . . ?
C13 Fe1 C20 136.38(11) . . ?
C19 Fe1 C20 40.24(10) . . ?
C17 Fe1 C20 177.34(11) . . ?
C14 Fe1 C20 109.77(11) . . ?
C22 Fe1 C20 68.02(12) . . ?
C16 Fe1 C20 141.67(10) . . ?
C15 Fe1 C20 112.81(11) . . ?
C21 Fe1 C20 39.69(12) . . ?
C13 P1 C23 105.03(12) . . ?
C13 P1 C29 101.12(12) . . ?
C23 P1 C29 106.62(12) . . ?
C13 P1 Pd1 122.30(8) . . ?
C23 P1 Pd1 112.25(8) . . ?
C29 P1 Pd1 108.08(9) . . ?
C6 O1 Pd2 116.51(17) . 2_766 ?
C1 N1 C5 118.9(2) . . ?
C1 N1 Pd1 116.92(19) . . ?
C5 N1 Pd1 123.86(18) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
O1A S1A O2A 114.39(18) . . ?
O1A S1A O3A 113.48(18) . . ?
O2A S1A O3A 116.30(19) . . ?
O1A S1A C1A 102.97(18) . . ?
O2A S1A C1A 102.73(16) . . ?
O3A S1A C1A 104.80(18) . . ?
F3A C1A F2A 108.5(3) . . ?
F3A C1A F1A 106.7(3) . . ?
F2A C1A F1A 106.8(3) . . ?
F3A C1A S1A 111.3(3) . . ?
F2A C1A S1A 111.4(2) . . ?
F1A C1A S1A 111.9(3) . . ?
O1B S1B O3B 116.7(4) . . ?
O1B S1B O2B 112.4(5) . . ?
O3B S1B O2B 115.3(4) . . ?
O1B S1B C1B 104.4(4) . . ?
O3B S1B C1B 102.4(3) . . ?
O2B S1B C1B 103.4(4) . . ?
F1B C1B F2B 106.5(5) . . ?
F1B C1B F3B 108.2(5) . . ?
F2B C1B F3B 111.2(5) . . ?
F1B C1B S1B 113.0(4) . . ?
F2B C1B S1B 112.8(3) . . ?
F3B C1B S1B 105.0(4) . . ?
O3C S1C O2C 138.9(15) . . ?
O3C S1C O1C 96.3(16) . . ?
O2C S1C O1C 116.1(6) . . ?
O3C S1C C1C 90.4(16) . . ?
O2C S1C C1C 104.3(7) . . ?
O1C S1C C1C 104.1(6) . . ?
F2C C1C F1C 110.6(12) . . ?
F2C C1C F3C 106.4(16) . . ?
F1C C1C F3C 98.7(14) . . ?
F2C C1C S1C 115.7(11) . . ?
F1C C1C S1C 115.5(10) . . ?
F3C C1C S1C 108.1(12) . . ?
O1 Pd2 N2 87.34(8) 2_766 . ?
O1 Pd2 P3 173.61(6) 2_766 . ?
N2 Pd2 P3 88.73(6) . . ?
O1 Pd2 P4 84.48(5) 2_766 . ?
N2 Pd2 P4 170.62(6) . . ?
P3 Pd2 P4 99.82(2) . . ?
C47 Fe2 C52 109.84(10) . . ?
C47 Fe2 C56 106.89(10) . . ?
C52 Fe2 C56 41.87(10) . . ?
C47 Fe2 C48 41.92(10) . . ?
C52 Fe2 C48 140.50(11) . . ?
C56 Fe2 C48 110.14(11) . . ?
C47 Fe2 C51 41.80(10) . . ?
C52 Fe2 C51 109.16(10) . . ?
C56 Fe2 C51 135.42(10) . . ?
C48 Fe2 C51 69.54(10) . . ?
C47 Fe2 C53 142.05(10) . . ?
C52 Fe2 C53 41.66(10) . . ?
C56 Fe2 C53 69.51(11) . . ?
C48 Fe2 C53 176.03(11) . . ?
C51 Fe2 C53 113.64(10) . . ?
C47 Fe2 C55 134.24(11) . . ?
C52 Fe2 C55 69.00(10) . . ?
C56 Fe2 C55 40.45(11) . . ?
C48 Fe2 C55 108.97(11) . . ?
C51 Fe2 C55 175.35(11) . . ?
C53 Fe2 C55 68.06(11) . . ?
C47 Fe2 C49 69.11(11) . . ?
C52 Fe2 C49 177.16(11) . . ?
C56 Fe2 C49 140.81(11) . . ?
C48 Fe2 C49 40.27(12) . . ?
C51 Fe2 C49 68.24(11) . . ?
C53 Fe2 C49 137.83(11) . . ?
C55 Fe2 C49 113.68(11) . . ?
C47 Fe2 C50 69.08(11) . . ?
C52 Fe2 C50 137.24(11) . . ?
C56 Fe2 C50 175.69(11) . . ?
C48 Fe2 C50 68.08(12) . . ?
C51 Fe2 C50 40.44(10) . . ?
C53 Fe2 C50 112.56(11) . . ?
C55 Fe2 C50 143.60(11) . . ?
C49 Fe2 C50 39.99(11) . . ?
C47 Fe2 C54 174.32(11) . . ?
C52 Fe2 C54 68.85(10) . . ?
C56 Fe2 C54 68.29(11) . . ?
C48 Fe2 C54 135.88(11) . . ?
C51 Fe2 C54 143.83(11) . . ?
C53 Fe2 C54 40.16(10) . . ?
C55 Fe2 C54 40.10(11) . . ?
C49 Fe2 C54 112.47(11) . . ?
C50 Fe2 C54 115.82(12) . . ?
C18 P2 C35 110.45(12) . . ?
C18 P2 C41 104.13(11) . . ?
C35 P2 C41 104.05(12) . . ?
C18 P2 Pd1 108.04(9) . . ?
C35 P2 Pd1 113.63(9) . . ?
C41 P2 Pd1 116.10(8) . . ?
C7 N2 C11 119.2(2) . . ?
C7 N2 Pd2 118.94(19) . . ?
C11 N2 Pd2 121.81(18) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C47 P3 C63 108.69(12) . . ?
C47 P3 C57 103.18(12) . . ?
C63 P3 C57 105.93(12) . . ?
C47 P3 Pd2 117.04(8) . . ?
C63 P3 Pd2 110.93(10) . . ?
C57 P3 Pd2 110.28(8) . . ?
C12 O3 Pd1 123.35(18) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C6 120.9(2) . . ?
C2 C3 C6 120.7(3) . . ?
C52 P4 C75 105.71(11) . . ?
C52 P4 C69 105.82(12) . . ?
C75 P4 C69 106.71(11) . . ?
C52 P4 Pd2 123.03(8) . . ?
C75 P4 Pd2 109.58(8) . . ?
C69 P4 Pd2 104.99(8) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
O2 C6 O1 126.7(2) . . ?
O2 C6 C3 120.2(2) . . ?
O1 C6 C3 113.1(2) . . ?
N2 C7 C8 121.6(3) . . ?
N2 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 C12 120.4(3) . . ?
C10 C9 C12 120.9(3) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N2 C11 C10 121.8(3) . . ?
N2 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
O4 C12 O3 126.9(3) . . ?
O4 C12 C9 120.6(3) . . ?
O3 C12 C9 112.4(3) . . ?
C17 C13 C14 107.7(2) . . ?
C17 C13 P1 127.12(19) . . ?
C14 C13 P1 125.0(2) . . ?
C17 C13 Fe1 69.98(14) . . ?
C14 C13 Fe1 69.95(14) . . ?
P1 C13 Fe1 122.02(12) . . ?
C15 C14 C13 107.5(2) . . ?
C15 C14 Fe1 70.69(15) . . ?
C13 C14 Fe1 68.43(14) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Fe1 C14 H14 126.2 . . ?
C16 C15 C14 108.8(2) . . ?
C16 C15 Fe1 69.93(14) . . ?
C14 C15 Fe1 68.91(14) . . ?
C16 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
Fe1 C15 H15 127.1 . . ?
C15 C16 C17 108.6(2) . . ?
C15 C16 Fe1 70.04(15) . . ?
C17 C16 Fe1 68.75(14) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 H16 125.7 . . ?
Fe1 C16 H16 127.1 . . ?
C16 C17 C13 107.4(2) . . ?
C16 C17 Fe1 70.56(14) . . ?
C13 C17 Fe1 68.61(14) . . ?
C16 C17 H17 126.3 . . ?
C13 C17 H17 126.3 . . ?
Fe1 C17 H17 126.1 . . ?
C19 C18 C22 106.8(2) . . ?
C19 C18 P2 121.59(19) . . ?
C22 C18 P2 131.6(2) . . ?
C19 C18 Fe1 70.28(14) . . ?
C22 C18 Fe1 70.74(14) . . ?
P2 C18 Fe1 121.83(13) . . ?
C20 C19 C18 108.4(2) . . ?
C20 C19 Fe1 71.52(15) . . ?
C18 C19 Fe1 67.86(14) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Fe1 C19 H19 126.4 . . ?
C21 C20 C19 107.9(2) . . ?
C21 C20 Fe1 70.04(15) . . ?
C19 C20 Fe1 68.24(14) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.0 . . ?
Fe1 C20 H20 127.2 . . ?
C20 C21 C22 109.5(2) . . ?
C20 C21 Fe1 70.27(15) . . ?
C22 C21 Fe1 68.82(14) . . ?
C20 C21 H21 125.3 . . ?
C22 C21 H21 125.3 . . ?
Fe1 C21 H21 127.3 . . ?
C21 C22 C18 107.4(2) . . ?
C21 C22 Fe1 71.03(15) . . ?
C18 C22 Fe1 67.49(14) . . ?
C21 C22 H22 126.3 . . ?
C18 C22 H22 126.3 . . ?
Fe1 C22 H22 126.7 . . ?
C28 C23 C24 119.3(2) . . ?
C28 C23 P1 121.50(19) . . ?
C24 C23 P1 119.2(2) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C30 C29 C34 119.2(2) . . ?
C30 C29 P1 121.6(2) . . ?
C34 C29 P1 119.2(2) . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C40 119.2(3) . . ?
C36 C35 P2 119.5(2) . . ?
C40 C35 P2 121.3(2) . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C42 C41 C46 119.6(2) . . ?
C42 C41 P2 121.1(2) . . ?
C46 C41 P2 119.3(2) . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
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 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.1(3) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C51 C47 C48 107.1(2) . . ?
C51 C47 P3 123.04(18) . . ?
C48 C47 P3 129.8(2) . . ?
C51 C47 Fe2 70.41(14) . . ?
C48 C47 Fe2 70.08(14) . . ?
P3 C47 Fe2 122.66(13) . . ?
C49 C48 C47 107.9(2) . . ?
C49 C48 Fe2 71.12(16) . . ?
C47 C48 Fe2 68.00(14) . . ?
C49 C48 H48 126.0 . . ?
C47 C48 H48 126.0 . . ?
Fe2 C48 H48 126.4 . . ?
C48 C49 C50 108.8(2) . . ?
C48 C49 Fe2 68.61(15) . . ?
C50 C49 Fe2 70.30(16) . . ?
C48 C49 H49 125.6 . . ?
C50 C49 H49 125.6 . . ?
Fe2 C49 H49 127.1 . . ?
C49 C50 C51 108.5(2) . . ?
C49 C50 Fe2 69.70(16) . . ?
C51 C50 Fe2 68.51(15) . . ?
C49 C50 H50 125.7 . . ?
C51 C50 H50 125.7 . . ?
Fe2 C50 H50 127.6 . . ?
C50 C51 C47 107.6(2) . . ?
C50 C51 Fe2 71.05(15) . . ?
C47 C51 Fe2 67.79(14) . . ?
C50 C51 H51 126.2 . . ?
C47 C51 H51 126.2 . . ?
Fe2 C51 H51 126.5 . . ?
C53 C52 C56 107.1(2) . . ?
C53 C52 P4 126.47(19) . . ?
C56 C52 P4 126.25(19) . . ?
C53 C52 Fe2 70.31(14) . . ?
C56 C52 Fe2 69.75(14) . . ?
P4 C52 Fe2 121.40(13) . . ?
C54 C53 C52 108.0(2) . . ?
C54 C53 Fe2 71.13(15) . . ?
C52 C53 Fe2 68.03(14) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 H53 126.0 . . ?
Fe2 C53 H53 126.4 . . ?
C53 C54 C55 108.4(2) . . ?
C53 C54 Fe2 68.70(15) . . ?
C55 C54 Fe2 69.40(15) . . ?
C53 C54 H54 125.8 . . ?
C55 C54 H54 125.8 . . ?
Fe2 C54 H54 127.7 . . ?
C56 C55 C54 108.9(2) . . ?
C56 C55 Fe2 68.64(15) . . ?
C54 C55 Fe2 70.50(16) . . ?
C56 C55 H55 125.5 . . ?
C54 C55 H55 125.5 . . ?
Fe2 C55 H55 126.9 . . ?
C55 C56 C52 107.6(2) . . ?
C55 C56 Fe2 70.91(16) . . ?
C52 C56 Fe2 68.39(15) . . ?
C55 C56 H56 126.2 . . ?
C52 C56 H56 126.2 . . ?
Fe2 C56 H56 126.1 . . ?
C62 C57 C58 119.3(2) . . ?
C62 C57 P3 122.8(2) . . ?
C58 C57 P3 117.73(19) . . ?
C59 C58 C57 120.2(2) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 120.1(3) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.2(3) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C57 C62 C61 120.0(3) . . ?
C57 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C68 119.5(3) . . ?
C64 C63 P3 121.4(2) . . ?
C68 C63 P3 119.2(2) . . ?
C65 C64 C63 119.4(3) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 120.7(3) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C68 119.5(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C63 120.3(3) . . ?
C67 C68 H68 119.9 . . ?
C63 C68 H68 119.9 . . ?
C70 C69 C74 119.3(2) . . ?
C70 C69 P4 119.0(2) . . ?
C74 C69 P4 121.3(2) . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 120.0(3) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.1(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C69 119.9(3) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C76 C75 C80 119.5(2) . . ?
C76 C75 P4 120.82(19) . . ?
C80 C75 P4 119.65(19) . . ?
C77 C76 C75 120.2(2) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 119.9(3) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C79 C78 C77 120.3(2) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.4(3) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C79 C80 C75 119.7(2) . . ?
C79 C80 H80 120.2 . . ?
C75 C80 H80 120.2 . . ?
C81 O81 H81 109.5 . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 O82 H82 109.5 . . ?
O82 C82 H82A 109.5 . . ?
O82 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O82 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 O83 H83 109.5 . . ?
O83 C83 H83A 109.5 . . ?
O83 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O83 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 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 O3 2.0601(18) . ?
Pd1 N1 2.083(2) . ?
Pd1 P2 2.2608(6) . ?
Pd1 P1 2.3029(6) . ?
Fe1 C18 1.997(2) . ?
Fe1 C13 2.018(2) . ?
Fe1 C19 2.029(2) . ?
Fe1 C17 2.036(3) . ?
Fe1 C14 2.038(3) . ?
Fe1 C22 2.041(3) . ?
Fe1 C16 2.060(3) . ?
Fe1 C15 2.062(2) . ?
Fe1 C21 2.069(3) . ?
Fe1 C20 2.072(3) . ?
P1 C13 1.808(2) . ?
P1 C23 1.809(3) . ?
P1 C29 1.819(3) . ?
O1 C6 1.279(3) . ?
O1 Pd2 2.0622(17) 2_766 ?
N1 C1 1.329(4) . ?
N1 C5 1.332(3) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9500 . ?
S1A O1A 1.427(3) . ?
S1A O2A 1.434(3) . ?
S1A O3A 1.439(3) . ?
S1A C1A 1.808(3) . ?
F1A C1A 1.338(4) . ?
C1A F3A 1.314(4) . ?
C1A F2A 1.323(4) . ?
S1B O1B 1.380(10) . ?
S1B O3B 1.423(5) . ?
S1B O2B 1.458(10) . ?
S1B C1B 1.805(5) . ?
F1B C1B 1.312(6) . ?
C1B F2B 1.328(6) . ?
C1B F3B 1.492(10) . ?
S1C O3C 1.36(3) . ?
S1C O2C 1.401(11) . ?
S1C O1C 1.436(9) . ?
S1C C1C 1.756(14) . ?
F1C C1C 1.343(16) . ?
C1C F2C 1.27(2) . ?
C1C F3C 1.50(3) . ?
Pd2 O1 2.0622(17) 2_766 ?
Pd2 N2 2.086(2) . ?
Pd2 P3 2.2608(6) . ?
Pd2 P4 2.2770(6) . ?
Fe2 C47 2.002(2) . ?
Fe2 C52 2.010(2) . ?
Fe2 C56 2.029(3) . ?
Fe2 C48 2.030(3) . ?
Fe2 C51 2.037(3) . ?
Fe2 C53 2.041(3) . ?
Fe2 C55 2.058(3) . ?
Fe2 C49 2.063(3) . ?
Fe2 C50 2.070(3) . ?
Fe2 C54 2.073(3) . ?
P2 C18 1.788(3) . ?
P2 C35 1.806(3) . ?
P2 C41 1.813(2) . ?
O2 C6 1.225(3) . ?
N2 C7 1.339(4) . ?
N2 C11 1.343(4) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9500 . ?
P3 C47 1.784(3) . ?
P3 C63 1.808(3) . ?
P3 C57 1.817(2) . ?
O3 C12 1.281(3) . ?
C3 C4 1.371(4) . ?
C3 C6 1.511(3) . ?
P4 C52 1.793(2) . ?
P4 C75 1.809(2) . ?
P4 C69 1.821(3) . ?
O4 C12 1.232(4) . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 C12 1.514(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C17 1.434(4) . ?
C13 C14 1.441(3) . ?
C14 C15 1.416(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.424(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.439(4) . ?
C18 C22 1.440(3) . ?
C19 C20 1.412(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.390(4) . ?
C23 C24 1.399(3) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 C34 1.388(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 C40 1.398(4) . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.382(4) . ?
C41 C46 1.388(4) . ?
C42 C43 1.385(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C51 1.441(3) . ?
C47 C48 1.442(3) . ?
C48 C49 1.409(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.413(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.420(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.441(3) . ?
C52 C56 1.443(3) . ?
C53 C54 1.413(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.416(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.413(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.388(3) . ?
C57 C58 1.396(4) . ?
C58 C59 1.381(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.377(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.395(4) . ?
C63 C68 1.395(4) . ?
C64 C65 1.390(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.370(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.388(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.391(4) . ?
C69 C74 1.394(4) . ?
C70 C71 1.383(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.380(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.373(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(4) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.396(3) . ?
C75 C80 1.398(3) . ?
C76 C77 1.383(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.388(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.378(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.389(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
O81 C81 1.378(5) . ?
O81 H81 0.8400 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O82 C82 1.323(10) . ?
O82 H82 0.8400 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O83 C83 1.418(5) . ?
O83 H83 0.8400 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
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
O81 H81 O4 0.84 2.07 2.900(4) 170.9 .
O83 H83 O1A 0.84 1.98 2.766(4) 155.3 .
O82 H82 O2 0.84 2.04 2.813(6) 152.5 .
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
1 0.029 0.500 0.500 652.3 215.6
