#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005451.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_7005451
loop_
_publ_author_name
'Ghosh, Sushobhan'
'Turner, David R.'
'Batten, Stuart R.'
'Mukherjee, Partha Sarathi'
_publ_section_title
;
 Self-assembly of a heterometallic molecular triangle using an
 ambidentate ligand and self-selection for a single linkage isomer
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              1869
_journal_paper_doi               10.1039/b702353g
_journal_year                    2007
_chemical_formula_moiety
C120H96Fe3N3O6P6Pd3,3(C1F3S1O3),7(C1O1H4),2(C4H10O1),2(H2O)
_chemical_formula_sum            'C138 H138 F9 Fe3 N3 O26 P6 Pd3 S3'
_chemical_formula_weight         3151.93
_chemical_name_common            PSM-168
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.793(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.293(9)
_cell_length_b                   23.145(4)
_cell_length_c                   25.561(5)
_cell_measurement_temperature    123(1)
_cell_volume                     27919(9)
_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 0.911
_diffrn_measured_fraction_theta_max 0.911
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1880
_refine_ls_number_reflns         22419
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.006
_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          0.2078
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                14946
_reflns_number_total             22419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702353g.txt
_cod_data_source_block           1
_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_original_sg_symbol_H-M      C2/c
_cod_database_code               7005451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.111370(11) 0.94464(2) 0.03649(3) 0.030 Uani 1 1 d . . .
Fe1 Fe 0.07189(2) 1.10852(4) 0.03103(5) 0.036 Uani 1 1 d . . .
P1 P 0.13064(4) 1.03093(8) 0.07359(10) 0.032 Uani 1 1 d . . .
O1 O 0.11635(11) 0.7252(2) 0.1060(2) 0.035 Uani 1 1 d . . .
N1 N 0.09972(13) 0.8619(3) 0.0028(3) 0.031 Uani 1 1 d . . .
C1 C 0.09006(16) 0.8537(3) -0.0501(4) 0.036 Uani 1 1 d . . .
H1 H 0.0884 0.8860 -0.0738 0.043 Uiso 1 1 calc R . .
S1A S 0.45516(8) 0.8221(2) 0.4103(2) 0.125 Uani 1 1 d . . .
F1A F 0.4871(3) 0.8239(8) 0.3526(11) 0.299 Uani 1 1 d . . .
O1A O 0.4694(3) 0.7808(5) 0.4467(5) 0.147 Uani 1 1 d . . .
C1A C 0.4579(4) 0.8183(7) 0.3457(7) 0.118 Uani 1 1 d . . .
S1B S 0.40887(10) 0.51287(17) 0.16601(19) 0.053 Uani 0.63 1 d P A 1
F1B F 0.4391(3) 0.6066(6) 0.1939(5) 0.114 Uani 0.63 1 d P A 1
O1B O 0.4325(3) 0.4762(7) 0.1863(6) 0.118 Uani 0.63 1 d P A 1
C1B C 0.4176(4) 0.5798(8) 0.2031(7) 0.059 Uani 0.63 1 d P A 1
S1C S 0.40132(17) 0.5379(4) 0.1600(4) 0.058 Uani 0.37 1 d P A 2
F1C F 0.4181(5) 0.6380(10) 0.2027(9) 0.093 Uani 0.37 1 d P A 2
O1C O 0.4288(5) 0.5314(11) 0.1505(10) 0.082 Uani 0.37 1 d P A 2
C1C C 0.4085(7) 0.5851(15) 0.2229(17) 0.067 Uani 0.37 1 d PU A 2
S1D S 0.25277(16) 0.8816(2) 0.4007(3) 0.066 Uani 0.46 1 d P B 1
F1D F 0.2530(5) 0.7720(7) 0.4284(7) 0.107 Uani 0.46 1 d P B 1
O1D O 0.2741(3) 0.8629(7) 0.3685(10) 0.054 Uani 0.46 1 d P B 1
C1D C 0.2555(5) 0.8206(11) 0.4483(17) 0.048 Uani 0.46 1 d P B 1
S1E S 0.27002(10) 0.88262(16) 0.4191(2) 0.045 Uani 0.54 1 d P B 2
F1E F 0.2704(3) 0.7772(4) 0.4559(6) 0.070 Uani 0.54 1 d P B 2
O1E O 0.2972(2) 0.8876(6) 0.4602(5) 0.061 Uani 0.54 1 d P B 2
C1E C 0.2555(9) 0.8286(11) 0.4478(15) 0.085 Uani 0.54 1 d P B 2
Pd2 Pd 0.131230(12) 0.66321(2) 0.16501(3) 0.031 Uani 1 1 d . . .
Fe2 Fe 0.09114(3) 0.57901(5) 0.26573(7) 0.051 Uani 1 1 d . . .
P2 P 0.06527(4) 0.96499(8) 0.02537(10) 0.032 Uani 1 1 d . . .
O2 O 0.09566(11) 0.6609(2) 0.0407(3) 0.040 Uani 1 1 d . . .
N2 N 0.15974(13) 0.6374(2) 0.1226(3) 0.034 Uani 1 1 d . . .
C2 C 0.08220(19) 0.7997(3) -0.0726(4) 0.046 Uani 1 1 d . . .
H2 H 0.0751 0.7949 -0.1111 0.055 Uiso 1 1 calc R . .
F2A F 0.4455(4) 0.8612(7) 0.3158(8) 0.257 Uani 1 1 d . . .
O2A O 0.4719(4) 0.8872(6) 0.4308(9) 0.212 Uani 1 1 d . . .
F2B F 0.4252(5) 0.5709(9) 0.2571(7) 0.113 Uani 0.63 1 d P A 1
O2B O 0.3827(3) 0.4950(6) 0.1785(8) 0.084 Uani 0.63 1 d P A 1
F2C F 0.4298(4) 0.5671(13) 0.2614(14) 0.075 Uani 0.37 1 d P A 2
O2C O 0.3945(5) 0.4866(12) 0.1824(11) 0.077 Uani 0.37 1 d PU A 2
F2D F 0.2878(3) 0.8190(7) 0.4751(6) 0.084 Uani 0.46 1 d P B 1
O2D O 0.2646(4) 0.9313(7) 0.4313(8) 0.084 Uani 0.46 1 d P B 1
F2E F 0.2503(4) 0.8415(8) 0.4988(8) 0.090 Uani 0.54 1 d P B 2
O2E O 0.2502(3) 0.9274(6) 0.4177(8) 0.085 Uani 0.54 1 d P B 2
Pd3 Pd 0.270160(12) 0.77580(2) 0.14452(3) 0.031 Uani 1 1 d . . .
Fe3 Fe 0.35252(2) 0.79695(5) 0.25567(6) 0.042 Uani 1 1 d . . .
P3 P 0.09914(4) 0.70271(8) 0.20402(10) 0.036 Uani 1 1 d . . .
O3 O 0.23684(10) 0.7208(2) 0.1444(2) 0.034 Uani 1 1 d . . .
N3 N 0.23945(13) 0.8240(3) 0.0884(3) 0.031 Uani 1 1 d . . .
C3 C 0.08499(17) 0.7527(3) -0.0378(4) 0.040 Uani 1 1 d . . .
H3 H 0.0794 0.7152 -0.0517 0.048 Uiso 1 1 calc R . .
F3A F 0.4498(2) 0.7668(4) 0.3324(6) 0.162 Uani 1 1 d . . .
O3A O 0.42609(18) 0.8249(5) 0.3992(6) 0.141 Uani 1 1 d . . .
F3B F 0.3972(3) 0.6181(6) 0.1887(8) 0.122 Uani 0.63 1 d P A 1
O3B O 0.4029(3) 0.5310(5) 0.1107(5) 0.066 Uani 0.63 1 d P A 1
F3C F 0.3863(4) 0.5966(8) 0.2308(8) 0.082 Uani 0.37 1 d P A 2
O3C O 0.3808(5) 0.5670(14) 0.1170(9) 0.099 Uani 0.37 1 d P A 2
F3D F 0.2481(4) 0.8315(7) 0.4874(7) 0.056 Uani 0.46 1 d PU B 1
O3D O 0.2228(4) 0.8808(10) 0.3776(7) 0.098 Uani 0.46 1 d P B 1
F3E F 0.2290(2) 0.8101(5) 0.4144(5) 0.072 Uani 0.54 1 d P B 2
O3E O 0.2668(2) 0.8610(7) 0.3653(7) 0.045 Uani 0.54 1 d P B 2
P4 P 0.15093(5) 0.60061(8) 0.23377(10) 0.037 Uani 1 1 d . . .
O4 O 0.23710(11) 0.6933(2) 0.0606(3) 0.042 Uani 1 1 d . . .
C4 C 0.09608(14) 0.7618(3) 0.0176(4) 0.030 Uani 1 1 d . . .
P5 P 0.29895(4) 0.70816(8) 0.19941(10) 0.033 Uani 1 1 d . . .
O5 O 0.15239(10) 0.9243(2) 0.0407(2) 0.035 Uani 1 1 d . . .
C5 C 0.10312(15) 0.8165(3) 0.0370(4) 0.032 Uani 1 1 d . . .
H5 H 0.1105 0.8225 0.0753 0.039 Uiso 1 1 calc R . .
P6 P 0.30315(4) 0.84506(8) 0.14734(10) 0.035 Uani 1 1 d . . .
O6 O 0.16060(11) 0.8644(2) 0.1127(2) 0.039 Uani 1 1 d . . .
C6 C 0.10277(15) 0.7109(3) 0.0571(4) 0.033 Uani 1 1 d . . .
O7 O 0.4525(4) 0.7659(10) 0.2039(9) 0.238 Uani 1 1 d . . .
C7 C 0.15510(17) 0.5903(3) 0.0907(4) 0.034 Uani 1 1 d . . .
H7 H 0.1384 0.5683 0.0873 0.041 Uiso 1 1 calc R . .
O8 O 0.4247(2) 0.7266(5) 0.6224(5) 0.125 Uani 1 1 d . . .
C8 C 0.17327(18) 0.5727(3) 0.0631(4) 0.042 Uani 1 1 d . . .
H8 H 0.1700 0.5374 0.0434 0.051 Uiso 1 1 calc R . .
O9 O 0.3941(3) 0.8792(7) 0.4520(7) 0.183 Uani 1 1 d . . .
C9 C 0.19678(17) 0.6062(3) 0.0636(4) 0.040 Uani 1 1 d . . .
H9 H 0.2090 0.5961 0.0423 0.048 Uiso 1 1 calc R . .
O10 O 0.0799(3) 0.5155(6) -0.0935(6) 0.166 Uani 1 1 d . . .
C10 C 0.20158(16) 0.6557(3) 0.0972(4) 0.037 Uani 1 1 d . . .
C11 C 0.18291(14) 0.6695(3) 0.1241(3) 0.029 Uani 1 1 d . . .
H11 H 0.1861 0.7037 0.1455 0.034 Uiso 1 1 calc R . .
C12 C 0.22707(16) 0.6928(3) 0.0988(4) 0.034 Uani 1 1 d . . .
C13 C 0.24142(17) 0.8308(3) 0.0374(4) 0.041 Uani 1 1 d . . .
H13 H 0.2576 0.8161 0.0286 0.050 Uiso 1 1 calc R . .
C14 C 0.22035(18) 0.8588(4) -0.0027(4) 0.045 Uani 1 1 d . . .
H14 H 0.2222 0.8639 -0.0384 0.055 Uiso 1 1 calc R . .
C15 C 0.19667(16) 0.8791(4) 0.0104(4) 0.041 Uani 1 1 d . . .
H15 H 0.1824 0.8997 -0.0161 0.050 Uiso 1 1 calc R . .
C16 C 0.19376(15) 0.8694(3) 0.0614(3) 0.028 Uani 1 1 d . . .
C17 C 0.21568(15) 0.8421(3) 0.0999(3) 0.028 Uani 1 1 d . . .
H17 H 0.2140 0.8358 0.1356 0.034 Uiso 1 1 calc R . .
C18 C 0.16712(15) 0.8861(3) 0.0749(4) 0.034 Uani 1 1 d . . .
C19 C 0.15576(15) 1.0176(3) 0.1405(4) 0.036 Uani 1 1 d . . .
C20 C 0.14654(17) 1.0247(3) 0.1872(4) 0.040 Uani 1 1 d . . .
H20 H 0.1282 1.0397 0.1839 0.048 Uiso 1 1 calc R . .
C21 C 0.16442(18) 1.0099(3) 0.2379(4) 0.042 Uani 1 1 d . . .
H21 H 0.1583 1.0152 0.2696 0.051 Uiso 1 1 calc R . .
C22 C 0.19159(17) 0.9872(3) 0.2432(4) 0.045 Uani 1 1 d . . .
H22 H 0.2038 0.9770 0.2781 0.054 Uiso 1 1 calc R . .
C23 C 0.20009(17) 0.9799(3) 0.1974(4) 0.042 Uani 1 1 d . . .
H23 H 0.2182 0.9637 0.2004 0.051 Uiso 1 1 calc R . .
C24 C 0.18264(16) 0.9959(3) 0.1462(4) 0.038 Uani 1 1 d . . .
H24 H 0.1892 0.9919 0.1149 0.046 Uiso 1 1 calc R . .
C25 C 0.15084(16) 1.0591(3) 0.0310(4) 0.036 Uani 1 1 d . . .
C26 C 0.17148(16) 1.1028(3) 0.0512(4) 0.041 Uani 1 1 d . . .
H26 H 0.1754 1.1163 0.0877 0.049 Uiso 1 1 calc R . .
C27 C 0.18582(18) 1.1252(4) 0.0166(4) 0.049 Uani 1 1 d . . .
H27 H 0.2003 1.1530 0.0304 0.059 Uiso 1 1 calc R . .
C28 C 0.1797(2) 1.1082(4) -0.0380(5) 0.055 Uani 1 1 d . . .
H28 H 0.1892 1.1255 -0.0613 0.065 Uiso 1 1 calc R . .
C29 C 0.15951(18) 1.0661(3) -0.0576(4) 0.045 Uani 1 1 d . . .
H29 H 0.1552 1.0540 -0.0947 0.054 Uiso 1 1 calc R . .
C30 C 0.14559(17) 1.0414(3) -0.0234(4) 0.040 Uani 1 1 d . . .
H30 H 0.1321 1.0117 -0.0371 0.049 Uiso 1 1 calc R . .
C31 C 0.05661(16) 0.9555(3) 0.0887(4) 0.033 Uani 1 1 d . . .
C32 C 0.07768(17) 0.9411(3) 0.1358(4) 0.043 Uani 1 1 d . . .
H32 H 0.0966 0.9366 0.1345 0.052 Uiso 1 1 calc R . .
C33 C 0.07160(19) 0.9332(4) 0.1848(4) 0.049 Uani 1 1 d . . .
H33 H 0.0864 0.9243 0.2170 0.059 Uiso 1 1 calc R . .
C34 C 0.0435(2) 0.9383(4) 0.1868(4) 0.049 Uani 1 1 d . . .
H34 H 0.0389 0.9329 0.2202 0.059 Uiso 1 1 calc R . .
C35 C 0.02240(19) 0.9514(4) 0.1387(4) 0.044 Uani 1 1 d . . .
H35 H 0.0033 0.9544 0.1395 0.053 Uiso 1 1 calc R . .
C36 C 0.02840(16) 0.9601(3) 0.0907(4) 0.037 Uani 1 1 d . . .
H36 H 0.0136 0.9692 0.0586 0.044 Uiso 1 1 calc R . .
C37 C 0.04122(15) 0.9163(3) -0.0221(4) 0.036 Uani 1 1 d . . .
C38 C 0.03453(16) 0.8627(3) -0.0041(4) 0.036 Uani 1 1 d . . .
H38 H 0.0419 0.8520 0.0332 0.044 Uiso 1 1 calc R . .
C39 C 0.01705(16) 0.8252(3) -0.0413(4) 0.039 Uani 1 1 d . . .
H39 H 0.0124 0.7888 -0.0291 0.047 Uiso 1 1 calc R . .
C40 C 0.00645(18) 0.8398(4) -0.0954(4) 0.051 Uani 1 1 d . . .
H40 H -0.0049 0.8133 -0.1209 0.061 Uiso 1 1 calc R . .
C41 C 0.01252(19) 0.8933(4) -0.1119(4) 0.054 Uani 1 1 d . . .
H41 H 0.0045 0.9045 -0.1488 0.064 Uiso 1 1 calc R . .
C42 C 0.02999(16) 0.9310(3) -0.0761(4) 0.038 Uani 1 1 d . . .
H42 H 0.0343 0.9674 -0.0888 0.046 Uiso 1 1 calc R . .
C43 C 0.11006(15) 1.0924(3) 0.0835(4) 0.032 Uani 1 1 d . . .
C44 C 0.08921(16) 1.0946(3) 0.1114(4) 0.038 Uani 1 1 d . . .
H44 H 0.0843 1.0640 0.1317 0.046 Uiso 1 1 calc R . .
C45 C 0.07686(17) 1.1502(3) 0.1040(4) 0.044 Uani 1 1 d . . .
H45 H 0.0621 1.1630 0.1183 0.052 Uiso 1 1 calc R . .
C46 C 0.08968(16) 1.1832(3) 0.0725(4) 0.040 Uani 1 1 d . . .
H46 H 0.0855 1.2224 0.0623 0.048 Uiso 1 1 calc R . .
C47 C 0.11035(16) 1.1478(3) 0.0579(4) 0.040 Uani 1 1 d . . .
H47 H 0.1220 1.1588 0.0357 0.048 Uiso 1 1 calc R . .
C48 C 0.05424(15) 1.0346(3) -0.0029(4) 0.040 Uani 1 1 d . . .
C49 C 0.03275(15) 1.0737(3) 0.0078(4) 0.037 Uani 1 1 d . . .
H49 H 0.0212 1.0666 0.0310 0.044 Uiso 1 1 calc R . .
C50 C 0.03300(17) 1.1235(3) -0.0234(4) 0.043 Uani 1 1 d . . .
H50 H 0.0212 1.1563 -0.0247 0.051 Uiso 1 1 calc R . .
C51 C 0.05307(17) 1.1182(3) -0.0522(4) 0.045 Uani 1 1 d . . .
H51 H 0.0569 1.1463 -0.0762 0.054 Uiso 1 1 calc R . .
C52 C 0.06689(17) 1.0636(3) -0.0395(4) 0.038 Uani 1 1 d . . .
H52 H 0.0817 1.0492 -0.0528 0.045 Uiso 1 1 calc R . .
C53 C 0.11271(16) 0.7719(3) 0.2338(4) 0.033 Uani 1 1 d . . .
C54 C 0.12864(15) 0.8054(3) 0.2080(4) 0.035 Uani 1 1 d . . .
H54 H 0.1319 0.7923 0.1751 0.042 Uiso 1 1 calc R . .
C55 C 0.13984(17) 0.8584(3) 0.2310(4) 0.039 Uani 1 1 d . . .
H55 H 0.1503 0.8820 0.2133 0.047 Uiso 1 1 calc R . .
C56 C 0.13564(18) 0.8759(3) 0.2792(4) 0.045 Uani 1 1 d . . .
H56 H 0.1442 0.9107 0.2958 0.054 Uiso 1 1 calc R . .
C57 C 0.11919(19) 0.8438(3) 0.3043(4) 0.046 Uani 1 1 d . . .
H57 H 0.1156 0.8578 0.3367 0.055 Uiso 1 1 calc R . .
C58 C 0.10795(18) 0.7912(3) 0.2819(4) 0.041 Uani 1 1 d . . .
H58 H 0.0971 0.7685 0.2995 0.050 Uiso 1 1 calc R . .
C59 C 0.06615(17) 0.7185(3) 0.1518(4) 0.036 Uani 1 1 d . . .
C60 C 0.05205(18) 0.7704(3) 0.1511(4) 0.040 Uani 1 1 d . . .
H60 H 0.0604 0.7999 0.1765 0.048 Uiso 1 1 calc R . .
C61 C 0.02601(18) 0.7794(4) 0.1137(4) 0.045 Uani 1 1 d . . .
H61 H 0.0165 0.8151 0.1133 0.054 Uiso 1 1 calc R . .
C62 C 0.01379(18) 0.7370(4) 0.0771(4) 0.050 Uani 1 1 d . . .
H62 H -0.0045 0.7429 0.0525 0.060 Uiso 1 1 calc R . .
C63 C 0.02772(18) 0.6862(4) 0.0757(4) 0.051 Uani 1 1 d . . .
H63 H 0.0194 0.6578 0.0491 0.061 Uiso 1 1 calc R . .
C64 C 0.05394(17) 0.6759(4) 0.1128(4) 0.046 Uani 1 1 d . . .
H64 H 0.0636 0.6405 0.1120 0.055 Uiso 1 1 calc R . .
C65 C 0.16853(19) 0.6365(3) 0.2973(4) 0.046 Uani 1 1 d . . .
C66 C 0.1794(2) 0.6066(4) 0.3462(4) 0.057 Uani 1 1 d . . .
H66 H 0.1789 0.5656 0.3463 0.069 Uiso 1 1 calc R . .
C67 C 0.1910(2) 0.6357(4) 0.3940(5) 0.066 Uani 1 1 d . . .
H67 H 0.1978 0.6150 0.4273 0.079 Uiso 1 1 calc R . .
C68 C 0.1927(2) 0.6954(4) 0.3937(5) 0.064 Uani 1 1 d . . .
H68 H 0.2010 0.7154 0.4269 0.077 Uiso 1 1 calc R . .
C69 C 0.1827(2) 0.7264(4) 0.3459(4) 0.058 Uani 1 1 d . . .
H69 H 0.1837 0.7673 0.3463 0.070 Uiso 1 1 calc R . .
C70 C 0.17108(18) 0.6975(4) 0.2975(4) 0.046 Uani 1 1 d . . .
H70 H 0.1648 0.7185 0.2643 0.055 Uiso 1 1 calc R . .
C71 C 0.17881(17) 0.5566(3) 0.2203(4) 0.036 Uani 1 1 d . . .
C72 C 0.20675(17) 0.5764(3) 0.2346(4) 0.038 Uani 1 1 d . . .
H72 H 0.2114 0.6125 0.2528 0.046 Uiso 1 1 calc R . .
C73 C 0.22750(18) 0.5441(4) 0.2225(4) 0.043 Uani 1 1 d . . .
H73 H 0.2465 0.5575 0.2333 0.052 Uiso 1 1 calc R . .
C74 C 0.22104(19) 0.4922(3) 0.1947(4) 0.044 Uani 1 1 d . . .
H74 H 0.2354 0.4703 0.1860 0.053 Uiso 1 1 calc R . .
C75 C 0.19322(18) 0.4727(3) 0.1797(4) 0.045 Uani 1 1 d . . .
H75 H 0.1885 0.4373 0.1603 0.054 Uiso 1 1 calc R . .
C76 C 0.17228(17) 0.5042(3) 0.1929(4) 0.041 Uani 1 1 d . . .
H76 H 0.1534 0.4900 0.1832 0.050 Uiso 1 1 calc R . .
C77 C 0.08640(18) 0.6653(3) 0.2536(4) 0.042 Uani 1 1 d . . .
C78 C 0.0593(2) 0.6382(4) 0.2427(5) 0.053 Uani 1 1 d . . .
H78 H 0.0448 0.6392 0.2088 0.064 Uiso 1 1 calc R . .
C79 C 0.0574(2) 0.6096(4) 0.2910(5) 0.060 Uani 1 1 d . . .
H79 H 0.0417 0.5883 0.2950 0.072 Uiso 1 1 calc R . .
C80 C 0.0825(2) 0.6183(4) 0.3301(5) 0.063 Uani 1 1 d . . .
H80 H 0.0869 0.6038 0.3664 0.075 Uiso 1 1 calc R . .
C81 C 0.1013(2) 0.6526(4) 0.3090(4) 0.051 Uani 1 1 d . . .
H81 H 0.1200 0.6645 0.3282 0.061 Uiso 1 1 calc R . .
C82 C 0.12483(19) 0.5513(3) 0.2443(4) 0.042 Uani 1 1 d . . .
C83 C 0.1235(2) 0.5215(4) 0.2917(5) 0.057 Uani 1 1 d . . .
H83 H 0.1375 0.5215 0.3262 0.069 Uiso 1 1 calc R . .
C84 C 0.0968(3) 0.4912(4) 0.2781(6) 0.077 Uani 1 1 d . . .
H84 H 0.0902 0.4679 0.3025 0.092 Uiso 1 1 calc R . .
C85 C 0.0821(2) 0.5014(4) 0.2233(6) 0.065 Uani 1 1 d . . .
H85 H 0.0641 0.4861 0.2040 0.078 Uiso 1 1 calc R . .
C86 C 0.09907(19) 0.5389(4) 0.2017(5) 0.050 Uani 1 1 d . . .
H86 H 0.0943 0.5532 0.1653 0.060 Uiso 1 1 calc R . .
C87 C 0.28481(16) 0.6933(3) 0.2556(4) 0.033 Uani 1 1 d . . .
C88 C 0.26767(18) 0.7333(3) 0.2714(4) 0.040 Uani 1 1 d . . .
H88 H 0.2640 0.7692 0.2526 0.048 Uiso 1 1 calc R . .
C89 C 0.25585(19) 0.7231(3) 0.3129(4) 0.045 Uani 1 1 d . . .
H89 H 0.2438 0.7510 0.3220 0.054 Uiso 1 1 calc R . .
C90 C 0.26167(18) 0.6713(3) 0.3413(4) 0.042 Uani 1 1 d . . .
H90 H 0.2542 0.6641 0.3710 0.050 Uiso 1 1 calc R . .
C91 C 0.27848(16) 0.6299(3) 0.3264(4) 0.037 Uani 1 1 d . . .
H91 H 0.2819 0.5939 0.3450 0.045 Uiso 1 1 calc R . .
C92 C 0.29025(16) 0.6411(3) 0.2844(4) 0.038 Uani 1 1 d . . .
H92 H 0.3021 0.6131 0.2751 0.046 Uiso 1 1 calc R . .
C93 C 0.29734(17) 0.6396(3) 0.1640(4) 0.038 Uani 1 1 d . . .
C94 C 0.27313(17) 0.6057(3) 0.1525(4) 0.038 Uani 1 1 d . . .
H94 H 0.2573 0.6192 0.1631 0.046 Uiso 1 1 calc R . .
C95 C 0.27115(17) 0.5539(3) 0.1265(4) 0.039 Uani 1 1 d . . .
H95 H 0.2542 0.5319 0.1192 0.046 Uiso 1 1 calc R . .
C96 C 0.29385(19) 0.5338(3) 0.1109(4) 0.047 Uani 1 1 d . . .
H96 H 0.2926 0.4977 0.0927 0.056 Uiso 1 1 calc R . .
C97 C 0.31859(18) 0.5657(3) 0.1215(4) 0.040 Uani 1 1 d . . .
H97 H 0.3343 0.5517 0.1109 0.049 Uiso 1 1 calc R . .
C98 C 0.32001(17) 0.6189(3) 0.1481(3) 0.036 Uani 1 1 d . . .
H98 H 0.3369 0.6412 0.1553 0.043 Uiso 1 1 calc R . .
C99 C 0.28667(16) 0.9158(3) 0.1245(4) 0.037 Uani 1 1 d . . .
C100 C 0.27487(16) 0.9456(3) 0.1590(4) 0.037 Uani 1 1 d . . .
H100 H 0.2764 0.9317 0.1947 0.044 Uiso 1 1 calc R . .
C101 C 0.26042(18) 0.9976(4) 0.1395(4) 0.047 Uani 1 1 d . . .
H101 H 0.2522 1.0191 0.1627 0.057 Uiso 1 1 calc R . .
C102 C 0.25808(19) 1.0174(3) 0.0882(4) 0.052 Uani 1 1 d . . .
H102 H 0.2482 1.0525 0.0762 0.062 Uiso 1 1 calc R . .
C103 C 0.2697(2) 0.9876(4) 0.0539(5) 0.071 Uani 1 1 d . . .
H103 H 0.2681 1.0013 0.0181 0.085 Uiso 1 1 calc R . .
C104 C 0.2843(2) 0.9359(4) 0.0730(5) 0.059 Uani 1 1 d . . .
H104 H 0.2927 0.9147 0.0498 0.071 Uiso 1 1 calc R . .
C105 C 0.32301(16) 0.8294(3) 0.1005(4) 0.040 Uani 1 1 d . . .
C106 C 0.31660(18) 0.7780(4) 0.0683(4) 0.046 Uani 1 1 d . . .
H106 H 0.3027 0.7520 0.0736 0.055 Uiso 1 1 calc R . .
C107 C 0.3303(2) 0.7655(4) 0.0294(5) 0.056 Uani 1 1 d . . .
H107 H 0.3261 0.7311 0.0083 0.068 Uiso 1 1 calc R . .
C108 C 0.3501(2) 0.8040(6) 0.0217(5) 0.073 Uani 1 1 d . . .
H108 H 0.3592 0.7962 -0.0056 0.088 Uiso 1 1 calc R . .
C109 C 0.3570(2) 0.8531(5) 0.0525(5) 0.070 Uani 1 1 d . . .
H109 H 0.3715 0.8778 0.0475 0.084 Uiso 1 1 calc R . .
C110 C 0.34314(19) 0.8672(4) 0.0910(5) 0.054 Uani 1 1 d . . .
H110 H 0.3473 0.9024 0.1107 0.065 Uiso 1 1 calc R . .
C111 C 0.33646(16) 0.7192(3) 0.2303(4) 0.037 Uani 1 1 d . . .
C112 C 0.35084(18) 0.7173(3) 0.2878(4) 0.046 Uani 1 1 d . . .
H112 H 0.3424 0.7076 0.3156 0.056 Uiso 1 1 calc R . .
C113 C 0.37944(19) 0.7320(3) 0.2961(4) 0.052 Uani 1 1 d . . .
H113 H 0.3935 0.7349 0.3304 0.063 Uiso 1 1 calc R . .
C114 C 0.38346(17) 0.7420(3) 0.2437(4) 0.049 Uani 1 1 d . . .
H114 H 0.4008 0.7519 0.2369 0.059 Uiso 1 1 calc R . .
C115 C 0.35685(17) 0.7345(3) 0.2033(4) 0.039 Uani 1 1 d . . .
H115 H 0.3534 0.7391 0.1650 0.047 Uiso 1 1 calc R . .
C116 C 0.32737(16) 0.8588(3) 0.2125(4) 0.037 Uani 1 1 d . . .
C117 C 0.32105(19) 0.8495(3) 0.2637(4) 0.046 Uani 1 1 d . . .
H117 H 0.3033 0.8381 0.2678 0.055 Uiso 1 1 calc R . .
C118 C 0.34624(19) 0.8603(3) 0.3068(4) 0.048 Uani 1 1 d . . .
H118 H 0.3482 0.8566 0.3447 0.057 Uiso 1 1 calc R . .
C119 C 0.36759(19) 0.8771(3) 0.2843(4) 0.055 Uani 1 1 d . . .
H119 H 0.3864 0.8871 0.3042 0.066 Uiso 1 1 calc R . .
C120 C 0.35635(18) 0.8765(3) 0.2260(5) 0.052 Uani 1 1 d . . .
H120 H 0.3664 0.8863 0.2007 0.062 Uiso 1 1 calc R . .
C121 C 0.4225(5) 0.8537(17) 0.1623(10) 0.251 Uani 1 1 d . . .
C123 C 0.4858(6) 0.7509(16) 0.2215(17) 0.300 Uani 1 1 d . . .
C124 C 0.4854(6) 0.6891(15) 0.2417(17) 0.283 Uani 1 1 d . . .
C125 C 0.3768(4) 0.7363(7) 0.5629(8) 0.119 Uani 1 1 d . . .
C126 C 0.4076(5) 0.7564(7) 0.5722(7) 0.137 Uani 1 1 d . . .
C127 C 0.4543(4) 0.7422(12) 0.6446(13) 0.203 Uani 1 1 d . . .
C128 C 0.4667(5) 0.701(2) 0.6924(12) 0.335 Uani 1 1 d . . .
O129 O 0.24021(12) 0.8647(2) 0.2530(3) 0.053 Uani 1 1 d . . .
C129 C 0.21236(19) 0.8413(4) 0.2484(5) 0.056 Uani 1 1 d . . .
O130 O 0.3429(2) 0.8292(5) 0.4405(5) 0.120 Uani 1 1 d . . .
C130 C 0.3315(3) 0.7717(6) 0.4163(7) 0.105 Uani 1 1 d . . .
O131 O 0.0693(3) 0.5883(6) 0.4484(7) 0.169 Uani 1 1 d . . .
C131 C 0.0412(5) 0.6148(15) 0.4468(14) 0.242 Uani 1 1 d . . .
O132 O 0.0215(4) 0.9769(9) 0.2957(9) 0.106 Uani 0.50 1 d P . .
C132 C 0.0000 1.0189(13) 0.2500 0.142 Uani 1 2 d S . .
O133 O 0.1381(3) 0.4996(4) -0.0734(5) 0.147 Uani 1 1 d . . .
C133 C 0.1472(6) 0.4517(9) -0.0429(10) 0.189 Uani 1 1 d . . .
O134 O 0.0656(2) 0.6094(5) -0.0522(5) 0.134 Uani 1 1 d . . .
C134 C 0.0356(4) 0.6181(11) -0.0558(12) 0.196 Uani 1 1 d . . .
O135 O 0.1057(3) 0.4924(8) 0.0785(6) 0.193 Uani 1 1 d . . .
C135 C 0.0759(6) 0.5165(16) 0.0560(10) 0.216 Uani 1 1 d . . .
O230 O -0.0019(4) 0.4970(15) 0.2766(12) 0.191 Uani 0.50 1 d P . .
C231 C 0.0019(6) 0.503(2) 0.330(2) 0.193 Uani 0.50 1 d P . .
C122 C 0.4450(8) 0.8325(12) 0.1840(13) 0.272 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 0.0000 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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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'
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
O5 Pd1 N1 87.8(2) . . ?
O5 Pd1 P2 175.77(18) . . ?
N1 Pd1 P2 89.57(17) . . ?
O5 Pd1 P1 83.91(15) . . ?
N1 Pd1 P1 171.68(17) . . ?
P2 Pd1 P1 98.73(7) . . ?
C48 Fe1 C43 109.7(3) . . ?
C48 Fe1 C44 108.0(3) . . ?
C43 Fe1 C44 41.2(3) . . ?
C48 Fe1 C49 43.2(3) . . ?
C43 Fe1 C49 139.1(3) . . ?
C44 Fe1 C49 109.0(4) . . ?
C48 Fe1 C52 41.6(4) . . ?
C43 Fe1 C52 110.4(3) . . ?
C44 Fe1 C52 137.0(3) . . ?
C49 Fe1 C52 71.0(4) . . ?
C48 Fe1 C47 140.8(3) . . ?
C43 Fe1 C47 41.8(3) . . ?
C44 Fe1 C47 69.3(4) . . ?
C49 Fe1 C47 175.8(4) . . ?
C52 Fe1 C47 113.0(4) . . ?
C48 Fe1 C50 69.3(3) . . ?
C43 Fe1 C50 178.9(4) . . ?
C44 Fe1 C50 139.4(4) . . ?
C49 Fe1 C50 40.4(3) . . ?
C52 Fe1 C50 68.6(3) . . ?
C47 Fe1 C50 138.7(3) . . ?
C48 Fe1 C45 136.0(4) . . ?
C43 Fe1 C45 68.7(3) . . ?
C44 Fe1 C45 40.7(3) . . ?
C49 Fe1 C45 108.0(4) . . ?
C52 Fe1 C45 177.3(3) . . ?
C47 Fe1 C45 68.2(4) . . ?
C50 Fe1 C45 112.4(3) . . ?
C48 Fe1 C51 68.7(3) . . ?
C43 Fe1 C51 139.7(4) . . ?
C44 Fe1 C51 176.8(3) . . ?
C49 Fe1 C51 68.5(4) . . ?
C52 Fe1 C51 40.7(3) . . ?
C47 Fe1 C51 113.3(4) . . ?
C50 Fe1 C51 39.7(4) . . ?
C45 Fe1 C51 141.6(3) . . ?
C48 Fe1 C46 175.2(4) . . ?
C43 Fe1 C46 68.8(3) . . ?
C44 Fe1 C46 67.7(3) . . ?
C49 Fe1 C46 135.0(3) . . ?
C52 Fe1 C46 143.2(4) . . ?
C47 Fe1 C46 40.8(3) . . ?
C50 Fe1 C46 112.2(3) . . ?
C45 Fe1 C46 39.2(4) . . ?
C51 Fe1 C46 115.5(3) . . ?
C25 P1 C43 103.3(4) . . ?
C25 P1 C19 106.5(4) . . ?
C43 P1 C19 105.0(4) . . ?
C25 P1 Pd1 107.6(3) . . ?
C43 P1 Pd1 124.1(2) . . ?
C19 P1 Pd1 109.1(3) . . ?
C6 O1 Pd2 120.8(4) . . ?
C1 N1 C5 119.8(7) . . ?
C1 N1 Pd1 121.8(5) . . ?
C5 N1 Pd1 118.4(5) . . ?
N1 C1 C2 122.3(8) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
O1A S1A O3A 117.9(9) . . ?
O1A S1A C1A 116.9(9) . . ?
O3A S1A C1A 99.9(9) . . ?
O1A S1A O2A 107.2(9) . . ?
O3A S1A O2A 113.5(8) . . ?
C1A S1A O2A 100.1(9) . . ?
F3A C1A F2A 120.2(17) . . ?
F3A C1A F1A 110.6(17) . . ?
F2A C1A F1A 107.3(16) . . ?
F3A C1A S1A 101.5(12) . . ?
F2A C1A S1A 112.2(16) . . ?
F1A C1A S1A 103.8(14) . . ?
O1B S1B O3B 117.1(10) . . ?
O1B S1B O2B 115.5(11) . . ?
O3B S1B O2B 110.7(9) . . ?
O1B S1B C1B 106.1(9) . . ?
O3B S1B C1B 102.6(7) . . ?
O2B S1B C1B 102.7(9) . . ?
F1B C1B F3B 103.0(16) . . ?
F1B C1B F2B 104.9(17) . . ?
F3B C1B F2B 111(2) . . ?
F1B C1B S1B 113.5(15) . . ?
F3B C1B S1B 112.7(13) . . ?
F2B C1B S1B 111.3(14) . . ?
O2C S1C O3C 120.9(14) . . ?
O2C S1C O1C 108.9(16) . . ?
O3C S1C O1C 114.0(15) . . ?
O2C S1C C1C 98.7(16) . . ?
O3C S1C C1C 107.5(17) . . ?
O1C S1C C1C 104.3(15) . . ?
F3C C1C F2C 122(4) . . ?
F3C C1C F1C 106(3) . . ?
F2C C1C F1C 106(3) . . ?
F3C C1C S1C 108(2) . . ?
F2C C1C S1C 112(3) . . ?
F1C C1C S1C 101(2) . . ?
O2D S1D O3D 116.8(13) . . ?
O2D S1D O1D 106.4(11) . . ?
O3D S1D O1D 123.3(12) . . ?
O2D S1D C1D 108.5(15) . . ?
O3D S1D C1D 97.7(13) . . ?
O1D S1D C1D 101.7(12) . . ?
F3D C1D F1D 122(3) . . ?
F3D C1D F2D 99(3) . . ?
F1D C1D F2D 97.5(18) . . ?
F3D C1D S1D 114.3(18) . . ?
F1D C1D S1D 117(3) . . ?
F2D C1D S1D 100.5(18) . . ?
O2E S1E O3E 110.4(11) . . ?
O2E S1E O1E 116.5(10) . . ?
O3E S1E O1E 123.1(8) . . ?
O2E S1E C1E 100.0(15) . . ?
O3E S1E C1E 102.4(13) . . ?
O1E S1E C1E 99.3(15) . . ?
F1E C1E F3E 101.0(18) . . ?
F1E C1E F2E 106(3) . . ?
F3E C1E F2E 104(3) . . ?
F1E C1E S1E 115(3) . . ?
F3E C1E S1E 113(2) . . ?
F2E C1E S1E 116.5(18) . . ?
O1 Pd2 N2 88.2(2) . . ?
O1 Pd2 P4 174.70(16) . . ?
N2 Pd2 P4 91.02(19) . . ?
O1 Pd2 P3 84.05(17) . . ?
N2 Pd2 P3 172.05(18) . . ?
P4 Pd2 P3 96.46(9) . . ?
C82 Fe2 C81 109.1(4) . . ?
C82 Fe2 C86 42.1(4) . . ?
C81 Fe2 C86 139.5(4) . . ?
C82 Fe2 C77 110.0(3) . . ?
C81 Fe2 C77 41.3(4) . . ?
C86 Fe2 C77 111.8(4) . . ?
C82 Fe2 C80 138.7(5) . . ?
C81 Fe2 C80 41.7(4) . . ?
C86 Fe2 C80 178.8(4) . . ?
C77 Fe2 C80 68.9(4) . . ?
C82 Fe2 C83 41.0(4) . . ?
C81 Fe2 C83 109.0(4) . . ?
C86 Fe2 C83 69.3(4) . . ?
C77 Fe2 C83 137.7(4) . . ?
C80 Fe2 C83 110.9(5) . . ?
C82 Fe2 C78 140.2(4) . . ?
C81 Fe2 C78 68.8(4) . . ?
C86 Fe2 C78 112.9(4) . . ?
C77 Fe2 C78 41.2(3) . . ?
C80 Fe2 C78 66.9(5) . . ?
C83 Fe2 C78 177.6(5) . . ?
C82 Fe2 C84 68.9(4) . . ?
C81 Fe2 C84 138.4(5) . . ?
C86 Fe2 C84 67.7(5) . . ?
C77 Fe2 C84 178.9(4) . . ?
C80 Fe2 C84 111.6(5) . . ?
C83 Fe2 C84 41.2(4) . . ?
C78 Fe2 C84 139.9(4) . . ?
C82 Fe2 C79 177.4(4) . . ?
C81 Fe2 C79 68.6(4) . . ?
C86 Fe2 C79 140.4(4) . . ?
C77 Fe2 C79 69.1(4) . . ?
C80 Fe2 C79 38.8(4) . . ?
C83 Fe2 C79 138.1(4) . . ?
C78 Fe2 C79 40.6(4) . . ?
C84 Fe2 C79 111.9(4) . . ?
C82 Fe2 C85 69.5(4) . . ?
C81 Fe2 C85 177.6(5) . . ?
C86 Fe2 C85 40.6(4) . . ?
C77 Fe2 C85 140.8(5) . . ?
C80 Fe2 C85 138.3(4) . . ?
C83 Fe2 C85 68.6(5) . . ?
C78 Fe2 C85 113.5(4) . . ?
C84 Fe2 C85 39.4(5) . . ?
C79 Fe2 C85 112.7(4) . . ?
C48 P2 C31 110.5(4) . . ?
C48 P2 C37 103.0(4) . . ?
C31 P2 C37 104.2(4) . . ?
C48 P2 Pd1 114.7(3) . . ?
C31 P2 Pd1 110.6(3) . . ?
C37 P2 Pd1 113.1(3) . . ?
C7 N2 C11 117.2(7) . . ?
C7 N2 Pd2 121.6(5) . . ?
C11 N2 Pd2 121.1(5) . . ?
C1 C2 C3 118.4(9) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
O3 Pd3 N3 84.9(2) . . ?
O3 Pd3 P6 172.63(15) . . ?
N3 Pd3 P6 90.86(18) . . ?
O3 Pd3 P5 86.09(15) . . ?
N3 Pd3 P5 169.36(17) . . ?
P6 Pd3 P5 98.70(7) . . ?
C111 Fe3 C116 109.9(3) . . ?
C111 Fe3 C120 140.4(4) . . ?
C116 Fe3 C120 41.6(3) . . ?
C111 Fe3 C115 41.4(3) . . ?
C116 Fe3 C115 108.2(4) . . ?
C120 Fe3 C115 111.3(4) . . ?
C111 Fe3 C117 109.3(3) . . ?
C116 Fe3 C117 42.1(4) . . ?
C120 Fe3 C117 69.4(4) . . ?
C115 Fe3 C117 136.5(3) . . ?
C111 Fe3 C112 41.7(4) . . ?
C116 Fe3 C112 141.3(3) . . ?
C120 Fe3 C112 177.0(3) . . ?
C115 Fe3 C112 69.1(4) . . ?
C117 Fe3 C112 112.5(4) . . ?
C111 Fe3 C118 137.2(4) . . ?
C116 Fe3 C118 69.9(4) . . ?
C120 Fe3 C118 68.5(4) . . ?
C115 Fe3 C118 177.4(3) . . ?
C117 Fe3 C118 40.9(3) . . ?
C112 Fe3 C118 111.2(4) . . ?
C111 Fe3 C119 176.9(4) . . ?
C116 Fe3 C119 69.8(3) . . ?
C120 Fe3 C119 41.1(4) . . ?
C115 Fe3 C119 141.7(4) . . ?
C117 Fe3 C119 68.4(4) . . ?
C112 Fe3 C119 136.9(4) . . ?
C118 Fe3 C119 39.7(4) . . ?
C111 Fe3 C113 69.2(3) . . ?
C116 Fe3 C113 176.4(4) . . ?
C120 Fe3 C113 137.1(4) . . ?
C115 Fe3 C113 68.8(4) . . ?
C117 Fe3 C113 141.5(4) . . ?
C112 Fe3 C113 40.1(3) . . ?
C118 Fe3 C113 113.2(4) . . ?
C119 Fe3 C113 111.3(3) . . ?
C111 Fe3 C114 68.9(3) . . ?
C116 Fe3 C114 136.1(4) . . ?
C120 Fe3 C114 110.5(4) . . ?
C115 Fe3 C114 40.7(3) . . ?
C117 Fe3 C114 177.1(4) . . ?
C112 Fe3 C114 67.7(4) . . ?
C118 Fe3 C114 141.9(4) . . ?
C119 Fe3 C114 113.6(4) . . ?
C113 Fe3 C114 40.3(4) . . ?
C77 P3 C53 107.0(4) . . ?
C77 P3 C59 101.2(4) . . ?
C53 P3 C59 105.9(4) . . ?
C77 P3 Pd2 122.9(3) . . ?
C53 P3 Pd2 108.5(3) . . ?
C59 P3 Pd2 110.2(3) . . ?
C12 O3 Pd3 113.2(5) . . ?
C13 N3 C17 119.0(7) . . ?
C13 N3 Pd3 119.3(5) . . ?
C17 N3 Pd3 121.1(6) . . ?
C4 C3 C2 118.5(8) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C82 P4 C65 109.6(5) . . ?
C82 P4 C71 106.6(4) . . ?
C65 P4 C71 103.6(4) . . ?
C82 P4 Pd2 110.9(3) . . ?
C65 P4 Pd2 113.0(3) . . ?
C71 P4 Pd2 112.8(3) . . ?
C5 C4 C3 119.8(7) . . ?
C5 C4 C6 119.4(7) . . ?
C3 C4 C6 120.6(7) . . ?
C87 P5 C111 105.1(4) . . ?
C87 P5 C93 105.0(4) . . ?
C111 P5 C93 103.5(4) . . ?
C87 P5 Pd3 107.7(2) . . ?
C111 P5 Pd3 123.0(3) . . ?
C93 P5 Pd3 111.1(3) . . ?
C18 O5 Pd1 122.6(5) . . ?
N1 C5 C4 121.1(8) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C116 P6 C105 108.3(4) . . ?
C116 P6 C99 104.7(4) . . ?
C105 P6 C99 104.2(4) . . ?
C116 P6 Pd3 116.0(3) . . ?
C105 P6 Pd3 111.1(3) . . ?
C99 P6 Pd3 111.8(3) . . ?
O2 C6 O1 125.8(7) . . ?
O2 C6 C4 120.6(8) . . ?
O1 C6 C4 113.6(6) . . ?
C123 O7 C122 114(2) . . ?
N2 C7 C8 122.6(7) . . ?
N2 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C127 O8 C126 118.4(19) . . ?
C7 C8 C9 120.3(8) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 116.7(8) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C11 C10 C9 119.2(7) . . ?
C11 C10 C12 122.7(7) . . ?
C9 C10 C12 118.0(8) . . ?
C10 C11 N2 123.8(7) . . ?
C10 C11 H11 118.1 . . ?
N2 C11 H11 118.1 . . ?
O4 C12 O3 125.8(8) . . ?
O4 C12 C10 120.7(8) . . ?
O3 C12 C10 113.4(8) . . ?
N3 C13 C14 121.4(8) . . ?
N3 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 118.9(9) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 120.0(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 118.4(7) . . ?
C15 C16 C18 121.0(7) . . ?
C17 C16 C18 120.5(8) . . ?
N3 C17 C16 122.1(8) . . ?
N3 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
O6 C18 O5 126.2(7) . . ?
O6 C18 C16 121.8(7) . . ?
O5 C18 C16 112.0(7) . . ?
C24 C19 C20 119.2(8) . . ?
C24 C19 P1 122.0(8) . . ?
C20 C19 P1 118.5(6) . . ?
C21 C20 C19 119.5(8) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.8(10) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 118.9(8) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.0(8) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 120.5(9) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.4(8) . . ?
C30 C25 P1 121.3(6) . . ?
C26 C25 P1 120.2(7) . . ?
C27 C26 C25 118.7(9) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 122.0(9) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 119.3(10) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 119.9(10) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.6(8) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C36 119.1(9) . . ?
C32 C31 P2 119.8(7) . . ?
C36 C31 P2 121.0(6) . . ?
C33 C32 C31 121.0(8) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.8(9) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 118.4(10) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C36 C35 C34 121.9(9) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C31 119.8(8) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C42 C37 C38 119.1(7) . . ?
C42 C37 P2 120.8(6) . . ?
C38 C37 P2 120.1(7) . . ?
C39 C38 C37 119.3(8) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 121.1(8) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 118.6(8) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 121.5(9) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 120.3(8) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C44 C43 C47 107.5(7) . . ?
C44 C43 P1 128.3(6) . . ?
C47 C43 P1 123.9(7) . . ?
C44 C43 Fe1 69.6(4) . . ?
C47 C43 Fe1 70.2(4) . . ?
P1 C43 Fe1 120.6(4) . . ?
C43 C44 C45 108.3(8) . . ?
C43 C44 Fe1 69.2(5) . . ?
C45 C44 Fe1 71.2(5) . . ?
C43 C44 H44 125.9 . . ?
C45 C44 H44 125.9 . . ?
Fe1 C44 H44 125.3 . . ?
C46 C45 C44 109.2(8) . . ?
C46 C45 Fe1 71.7(6) . . ?
C44 C45 Fe1 68.1(5) . . ?
C46 C45 H45 125.4 . . ?
C44 C45 H45 125.4 . . ?
Fe1 C45 H45 126.4 . . ?
C45 C46 C47 108.3(7) . . ?
C45 C46 Fe1 69.1(5) . . ?
C47 C46 Fe1 67.8(4) . . ?
C45 C46 H46 125.9 . . ?
C47 C46 H46 125.9 . . ?
Fe1 C46 H46 128.8 . . ?
C46 C47 C43 106.7(8) . . ?
C46 C47 Fe1 71.4(4) . . ?
C43 C47 Fe1 68.0(4) . . ?
C46 C47 H47 126.6 . . ?
C43 C47 H47 126.6 . . ?
Fe1 C47 H47 125.5 . . ?
C52 C48 C49 107.7(7) . . ?
C52 C48 P2 123.3(6) . . ?
C49 C48 P2 128.9(7) . . ?
C52 C48 Fe1 70.5(5) . . ?
C49 C48 Fe1 69.0(4) . . ?
P2 C48 Fe1 123.6(4) . . ?
C50 C49 C48 105.9(8) . . ?
C50 C49 Fe1 71.0(5) . . ?
C48 C49 Fe1 67.9(4) . . ?
C50 C49 H49 127.1 . . ?
C48 C49 H49 127.1 . . ?
Fe1 C49 H49 125.7 . . ?
C51 C50 C49 110.4(7) . . ?
C51 C50 Fe1 71.1(5) . . ?
C49 C50 Fe1 68.6(4) . . ?
C51 C50 H50 124.8 . . ?
C49 C50 H50 124.8 . . ?
Fe1 C50 H50 127.1 . . ?
C50 C51 C52 108.9(8) . . ?
C50 C51 Fe1 69.2(5) . . ?
C52 C51 Fe1 68.2(5) . . ?
C50 C51 H51 125.6 . . ?
C52 C51 H51 125.6 . . ?
Fe1 C51 H51 128.6 . . ?
C51 C52 C48 107.1(8) . . ?
C51 C52 Fe1 71.1(5) . . ?
C48 C52 Fe1 68.0(5) . . ?
C51 C52 H52 126.5 . . ?
C48 C52 H52 126.5 . . ?
Fe1 C52 H52 126.0 . . ?
C58 C53 C54 120.1(7) . . ?
C58 C53 P3 121.2(6) . . ?
C54 C53 P3 118.8(7) . . ?
C53 C54 C55 119.6(8) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 119.5(8) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 121.3(8) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C56 C57 C58 119.7(9) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C53 119.7(9) . . ?
C57 C58 H58 120.1 . . ?
C53 C58 H58 120.1 . . ?
C60 C59 C64 119.2(8) . . ?
C60 C59 P3 121.5(7) . . ?
C64 C59 P3 119.2(6) . . ?
C61 C60 C59 120.2(8) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 120.3(8) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 C61 120.6(8) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 120.4(9) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 119.2(8) . . ?
C63 C64 H64 120.4 . . ?
C59 C64 H64 120.4 . . ?
C66 C65 C70 118.7(9) . . ?
C66 C65 P4 122.6(7) . . ?
C70 C65 P4 118.7(7) . . ?
C67 C66 C65 120.7(9) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 119.8(10) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C69 C68 C67 121.1(9) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C70 C69 C68 119.6(8) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C65 120.1(9) . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
C76 C71 C72 119.1(8) . . ?
C76 C71 P4 120.4(6) . . ?
C72 C71 P4 120.5(6) . . ?
C73 C72 C71 120.2(8) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 120.8(8) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C75 119.1(8) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 120.5(8) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C71 120.1(8) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C81 C77 C78 106.7(9) . . ?
C81 C77 P3 128.1(7) . . ?
C78 C77 P3 125.0(8) . . ?
C81 C77 Fe2 68.9(5) . . ?
C78 C77 Fe2 69.9(5) . . ?
P3 C77 Fe2 122.5(5) . . ?
C79 C78 C77 109.1(10) . . ?
C79 C78 Fe2 71.0(6) . . ?
C77 C78 Fe2 68.9(5) . . ?
C79 C78 H78 125.5 . . ?
C77 C78 H78 125.5 . . ?
Fe2 C78 H78 126.2 . . ?
C80 C79 C78 107.1(9) . . ?
C80 C79 Fe2 69.0(6) . . ?
C78 C79 Fe2 68.4(6) . . ?
C80 C79 H79 126.4 . . ?
C78 C79 H79 126.4 . . ?
Fe2 C79 H79 127.7 . . ?
C79 C80 C81 110.6(10) . . ?
C79 C80 Fe2 72.3(7) . . ?
C81 C80 Fe2 68.6(6) . . ?
C79 C80 H80 124.7 . . ?
C81 C80 H80 124.7 . . ?
Fe2 C80 H80 126.1 . . ?
C77 C81 C80 106.5(9) . . ?
C77 C81 Fe2 69.7(5) . . ?
C80 C81 Fe2 69.8(6) . . ?
C77 C81 H81 126.8 . . ?
C80 C81 H81 126.8 . . ?
Fe2 C81 H81 125.3 . . ?
C83 C82 C86 107.5(9) . . ?
C83 C82 P4 130.7(8) . . ?
C86 C82 P4 121.7(7) . . ?
C83 C82 Fe2 70.9(5) . . ?
C86 C82 Fe2 69.6(5) . . ?
P4 C82 Fe2 121.7(4) . . ?
C82 C83 C84 107.2(10) . . ?
C82 C83 Fe2 68.2(5) . . ?
C84 C83 Fe2 70.5(6) . . ?
C82 C83 H83 126.4 . . ?
C84 C83 H83 126.4 . . ?
Fe2 C83 H83 126.5 . . ?
C85 C84 C83 109.4(10) . . ?
C85 C84 Fe2 70.9(6) . . ?
C83 C84 Fe2 68.3(5) . . ?
C85 C84 H84 125.3 . . ?
C83 C84 H84 125.3 . . ?
Fe2 C84 H84 127.1 . . ?
C84 C85 C86 107.3(10) . . ?
C84 C85 Fe2 69.6(6) . . ?
C86 C85 Fe2 67.3(5) . . ?
C84 C85 H85 126.3 . . ?
C86 C85 H85 126.3 . . ?
Fe2 C85 H85 128.3 . . ?
C85 C86 C82 108.5(10) . . ?
C85 C86 Fe2 72.1(6) . . ?
C82 C86 Fe2 68.2(5) . . ?
C85 C86 H86 125.8 . . ?
C82 C86 H86 125.8 . . ?
Fe2 C86 H86 125.5 . . ?
C88 C87 C92 117.6(8) . . ?
C88 C87 P5 120.8(6) . . ?
C92 C87 P5 121.7(6) . . ?
C89 C88 C87 122.7(8) . . ?
C89 C88 H88 118.7 . . ?
C87 C88 H88 118.7 . . ?
C88 C89 C90 119.0(8) . . ?
C88 C89 H89 120.5 . . ?
C90 C89 H89 120.5 . . ?
C89 C90 C91 120.0(9) . . ?
C89 C90 H90 120.0 . . ?
C91 C90 H90 120.0 . . ?
C92 C91 C90 120.0(8) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C87 120.7(8) . . ?
C91 C92 H92 119.6 . . ?
C87 C92 H92 119.6 . . ?
C98 C93 C94 117.4(7) . . ?
C98 C93 P5 121.9(6) . . ?
C94 C93 P5 120.8(7) . . ?
C95 C94 C93 122.6(8) . . ?
C95 C94 H94 118.7 . . ?
C93 C94 H94 118.7 . . ?
C94 C95 C96 119.4(8) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C95 C96 C97 120.5(8) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
C96 C97 C98 118.9(8) . . ?
C96 C97 H97 120.6 . . ?
C98 C97 H97 120.6 . . ?
C93 C98 C97 121.2(8) . . ?
C93 C98 H98 119.4 . . ?
C97 C98 H98 119.4 . . ?
C104 C99 C100 120.9(8) . . ?
C104 C99 P6 120.8(7) . . ?
C100 C99 P6 118.2(7) . . ?
C99 C100 C101 117.7(9) . . ?
C99 C100 H100 121.1 . . ?
C101 C100 H100 121.1 . . ?
C102 C101 C100 121.3(9) . . ?
C102 C101 H101 119.3 . . ?
C100 C101 H101 119.3 . . ?
C101 C102 C103 120.8(8) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C102 C103 C104 118.4(11) . . ?
C102 C103 H103 120.8 . . ?
C104 C103 H103 120.8 . . ?
C99 C104 C103 120.9(10) . . ?
C99 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C110 C105 C106 118.2(9) . . ?
C110 C105 P6 122.9(7) . . ?
C106 C105 P6 118.8(7) . . ?
C107 C106 C105 121.0(9) . . ?
C107 C106 H106 119.5 . . ?
C105 C106 H106 119.5 . . ?
C108 C107 C106 118.7(11) . . ?
C108 C107 H107 120.6 . . ?
C106 C107 H107 120.6 . . ?
C109 C108 C107 121.7(12) . . ?
C109 C108 H108 119.2 . . ?
C107 C108 H108 119.2 . . ?
C108 C109 C110 120.6(11) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C109 C110 C105 119.8(10) . . ?
C109 C110 H110 120.1 . . ?
C105 C110 H110 120.1 . . ?
C115 C111 C112 107.2(7) . . ?
C115 C111 P5 127.0(7) . . ?
C112 C111 P5 125.8(7) . . ?
C115 C111 Fe3 70.2(5) . . ?
C112 C111 Fe3 70.3(4) . . ?
P5 C111 Fe3 121.9(4) . . ?
C113 C112 C111 109.0(9) . . ?
C113 C112 Fe3 71.6(5) . . ?
C111 C112 Fe3 68.0(5) . . ?
C113 C112 H112 125.5 . . ?
C111 C112 H112 125.5 . . ?
Fe3 C112 H112 126.5 . . ?
C112 C113 C114 107.5(8) . . ?
C112 C113 Fe3 68.3(5) . . ?
C114 C113 Fe3 69.9(5) . . ?
C112 C113 H113 126.3 . . ?
C114 C113 H113 126.3 . . ?
Fe3 C113 H113 127.0 . . ?
C115 C114 C113 108.1(8) . . ?
C115 C114 Fe3 67.6(5) . . ?
C113 C114 Fe3 69.7(5) . . ?
C115 C114 H114 125.9 . . ?
C113 C114 H114 125.9 . . ?
Fe3 C114 H114 128.3 . . ?
C111 C115 C114 108.2(8) . . ?
C111 C115 Fe3 68.4(5) . . ?
C114 C115 Fe3 71.7(5) . . ?
C111 C115 H115 125.9 . . ?
C114 C115 H115 125.9 . . ?
Fe3 C115 H115 125.6 . . ?
C120 C116 C117 106.5(8) . . ?
C120 C116 P6 129.3(8) . . ?
C117 C116 P6 124.0(6) . . ?
C120 C116 Fe3 69.9(4) . . ?
C117 C116 Fe3 69.9(5) . . ?
P6 C116 Fe3 122.1(4) . . ?
C118 C117 C116 107.9(9) . . ?
C118 C117 Fe3 70.2(5) . . ?
C116 C117 Fe3 68.1(5) . . ?
C118 C117 H117 126.1 . . ?
C116 C117 H117 126.1 . . ?
Fe3 C117 H117 127.2 . . ?
C119 C118 C117 108.9(9) . . ?
C119 C118 Fe3 70.4(6) . . ?
C117 C118 Fe3 68.8(5) . . ?
C119 C118 H118 125.6 . . ?
C117 C118 H118 125.6 . . ?
Fe3 C118 H118 126.8 . . ?
C118 C119 C120 108.4(8) . . ?
C118 C119 Fe3 69.9(5) . . ?
C120 C119 Fe3 68.3(5) . . ?
C118 C119 H119 125.8 . . ?
C120 C119 H119 125.8 . . ?
Fe3 C119 H119 127.6 . . ?
C116 C120 C119 108.3(10) . . ?
C116 C120 Fe3 68.5(5) . . ?
C119 C120 Fe3 70.6(5) . . ?
C116 C120 H120 125.8 . . ?
C119 C120 H120 125.8 . . ?
Fe3 C120 H120 126.6 . . ?
C124 C123 O7 101(3) . . ?
C124 C123 C123 78(2) . 2_655 ?
O7 C123 C123 139(4) . 2_655 ?
C124 C124 C123 89(2) 2_655 . ?
O8 C126 C125 106.1(14) . . ?
O8 C127 C128 106(2) . . ?
O132 C132 O132 108(2) 2 . ?
C231 O230 O230 164(3) . 2 ?
C121 C122 O7 129(3) . . ?
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 O5 2.049(5) . ?
Pd1 N1 2.110(6) . ?
Pd1 P2 2.257(2) . ?
Pd1 P1 2.296(2) . ?
Fe1 C48 2.000(8) . ?
Fe1 C43 2.005(7) . ?
Fe1 C44 2.010(9) . ?
Fe1 C49 2.015(7) . ?
Fe1 C52 2.033(9) . ?
Fe1 C47 2.035(8) . ?
Fe1 C50 2.047(8) . ?
Fe1 C45 2.051(10) . ?
Fe1 C51 2.072(9) . ?
Fe1 C46 2.084(8) . ?
P1 C25 1.797(9) . ?
P1 C43 1.808(8) . ?
P1 C19 1.825(9) . ?
O1 C6 1.278(10) . ?
O1 Pd2 2.058(5) . ?
N1 C1 1.312(11) . ?
N1 C5 1.347(10) . ?
C1 C2 1.384(11) . ?
C1 H1 0.9500 . ?
S1A O1A 1.376(10) . ?
S1A O3A 1.379(9) . ?
S1A C1A 1.699(19) . ?
S1A O2A 1.723(15) . ?
F1A C1A 1.40(2) . ?
C1A F3A 1.273(17) . ?
C1A F2A 1.294(17) . ?
S1B O1B 1.412(13) . ?
S1B O3B 1.421(12) . ?
S1B O2B 1.473(12) . ?
S1B C1B 1.802(19) . ?
F1B C1B 1.31(2) . ?
C1B F3B 1.31(2) . ?
C1B F2B 1.34(2) . ?
S1C O2C 1.40(3) . ?
S1C O3C 1.43(3) . ?
S1C O1C 1.45(2) . ?
S1C C1C 1.89(4) . ?
F1C C1C 1.46(4) . ?
C1C F3C 1.20(4) . ?
C1C F2C 1.28(5) . ?
S1D O2D 1.420(17) . ?
S1D O3D 1.422(19) . ?
S1D O1D 1.57(2) . ?
S1D C1D 1.84(3) . ?
F1D C1D 1.23(3) . ?
C1D F3D 1.19(4) . ?
C1D F2D 1.54(3) . ?
S1E O2E 1.418(13) . ?
S1E O3E 1.429(18) . ?
S1E O1E 1.449(12) . ?
S1E C1E 1.71(3) . ?
F1E C1E 1.38(3) . ?
C1E F3E 1.40(4) . ?
C1E F2E 1.43(4) . ?
Pd2 N2 2.094(7) . ?
Pd2 P4 2.268(2) . ?
Pd2 P3 2.290(2) . ?
Fe2 C82 1.998(9) . ?
Fe2 C81 2.014(9) . ?
Fe2 C86 2.017(10) . ?
Fe2 C77 2.025(8) . ?
Fe2 C80 2.031(11) . ?
Fe2 C83 2.034(9) . ?
Fe2 C78 2.038(9) . ?
Fe2 C84 2.064(9) . ?
Fe2 C79 2.072(10) . ?
Fe2 C85 2.080(11) . ?
P2 C48 1.785(8) . ?
P2 C31 1.803(9) . ?
P2 C37 1.821(7) . ?
O2 C6 1.247(9) . ?
N2 C7 1.342(10) . ?
N2 C11 1.353(9) . ?
C2 C3 1.387(12) . ?
C2 H2 0.9500 . ?
Pd3 O3 2.078(5) . ?
Pd3 N3 2.084(6) . ?
Pd3 P6 2.270(2) . ?
Pd3 P5 2.298(2) . ?
Fe3 C111 1.998(8) . ?
Fe3 C116 2.003(7) . ?
Fe3 C120 2.021(9) . ?
Fe3 C115 2.022(9) . ?
Fe3 C117 2.027(9) . ?
Fe3 C112 2.030(8) . ?
Fe3 C118 2.046(10) . ?
Fe3 C119 2.052(8) . ?
Fe3 C113 2.072(8) . ?
Fe3 C114 2.075(9) . ?
P3 C77 1.791(10) . ?
P3 C53 1.815(7) . ?
P3 C59 1.817(9) . ?
O3 C12 1.298(10) . ?
N3 C13 1.342(11) . ?
N3 C17 1.355(10) . ?
C3 C4 1.378(12) . ?
C3 H3 0.9500 . ?
P4 C82 1.797(9) . ?
P4 C65 1.807(9) . ?
P4 C71 1.822(8) . ?
O4 C12 1.216(10) . ?
C4 C5 1.367(10) . ?
C4 C6 1.522(10) . ?
P5 C87 1.802(9) . ?
P5 C111 1.807(8) . ?
P5 C93 1.816(8) . ?
O5 C18 1.307(9) . ?
C5 H5 0.9500 . ?
P6 C116 1.774(9) . ?
P6 C105 1.790(10) . ?
P6 C99 1.846(7) . ?
O6 C18 1.213(10) . ?
O7 C123 1.61(3) . ?
O7 C122 1.63(3) . ?
C7 C8 1.352(12) . ?
C7 H7 0.9500 . ?
O8 C127 1.45(2) . ?
O8 C126 1.49(2) . ?
C8 C9 1.390(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.336(11) . ?
C10 C12 1.512(11) . ?
C11 H11 0.9500 . ?
C13 C14 1.391(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(10) . ?
C16 C18 1.501(11) . ?
C17 H17 0.9500 . ?
C19 C24 1.384(11) . ?
C19 C20 1.404(13) . ?
C20 C21 1.385(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.401(13) . ?
C25 C26 1.421(11) . ?
C26 C27 1.382(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.385(11) . ?
C31 C36 1.410(11) . ?
C32 C33 1.380(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.408(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.356(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.375(12) . ?
C37 C38 1.395(11) . ?
C38 C39 1.389(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.411(12) . ?
C43 C47 1.442(11) . ?
C44 C45 1.412(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.437(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C52 1.432(13) . ?
C48 C49 1.478(11) . ?
C49 C50 1.404(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.427(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.392(12) . ?
C53 C54 1.396(12) . ?
C54 C55 1.404(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.392(11) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.386(11) . ?
C59 C64 1.408(12) . ?
C60 C61 1.377(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.367(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(12) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.393(13) . ?
C65 C70 1.418(11) . ?
C66 C67 1.367(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(14) . ?
C67 H67 0.9500 . ?
C68 C69 1.378(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(13) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.392(11) . ?
C71 C72 1.397(11) . ?
C72 C73 1.374(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(12) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C81 1.426(14) . ?
C77 C78 1.428(12) . ?
C78 C79 1.426(15) . ?
C78 H78 0.9500 . ?
C79 C80 1.362(15) . ?
C79 H79 0.9500 . ?
C80 C81 1.439(14) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.412(13) . ?
C82 C86 1.444(13) . ?
C83 C84 1.443(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.398(17) . ?
C84 H84 0.9500 . ?
C85 C86 1.424(13) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.390(11) . ?
C87 C92 1.399(11) . ?
C88 C89 1.370(13) . ?
C88 H88 0.9500 . ?
C89 C90 1.389(12) . ?
C89 H89 0.9500 . ?
C90 C91 1.390(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.384(12) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C98 1.382(12) . ?
C93 C94 1.387(11) . ?
C94 C95 1.360(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.373(13) . ?
C95 H95 0.9500 . ?
C96 C97 1.384(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.398(11) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.371(14) . ?
C99 C100 1.373(12) . ?
C100 C101 1.414(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.362(14) . ?
C101 H101 0.9500 . ?
C102 C103 1.367(15) . ?
C102 H102 0.9500 . ?
C103 C104 1.407(12) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.396(12) . ?
C105 C106 1.429(12) . ?
C106 C107 1.385(14) . ?
C106 H106 0.9500 . ?
C107 C108 1.376(15) . ?
C107 H107 0.9500 . ?
C108 C109 1.370(17) . ?
C108 H108 0.9500 . ?
C109 C110 1.389(15) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C115 1.419(12) . ?
C111 C112 1.434(13) . ?
C112 C113 1.406(12) . ?
C112 H112 0.9500 . ?
C113 C114 1.430(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.426(12) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C120 1.430(11) . ?
C116 C117 1.446(13) . ?
C117 C118 1.424(12) . ?
C117 H117 0.9500 . ?
C118 C119 1.392(14) . ?
C118 H118 0.9500 . ?
C119 C120 1.431(14) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.19(4) . ?
C123 C124 1.52(4) . ?
C123 C123 1.70(6) 2_655 ?
C124 C124 1.38(6) 2_655 ?
C125 C126 1.54(3) . ?
C127 C128 1.53(5) . ?
O129 C129 1.449(11) . ?
O130 C130 1.507(16) . ?
O131 C131 1.51(2) . ?
O132 C132 1.65(3) . ?
C132 O132 1.65(3) 2 ?
O133 C133 1.35(3) . ?
O134 C134 1.47(2) . ?
O135 C135 1.52(3) . ?
O230 C231 1.33(6) . ?
O230 O230 1.42(6) 2 ?
