#------------------------------------------------------------------------------
#$Date: 2025-08-20 15:06:16 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301830 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/72/4077234.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_4077234
loop_
_publ_author_name
'López-Torres, Margarita'
'Fernández, Alberto'
'Fernández, Jesús J.'
'Suárez, Antonio'
'Castro-Juiz, Samuel'
'Vila, José M.'
'Pereira, M. Teresa'
_publ_section_title
;
 Cyclometalated Palladium(II) Fragments as Building Blocks in the
 Construction of New Heteronuclear Metalomacrocycles
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1350
_journal_paper_doi               10.1021/om000840m
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C112 H115 Br4 Cl9 Fe2 N4 P4 Pd4'
_chemical_formula_weight         2816.95
_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                 90.4070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.32380(10)
_cell_length_b                   27.1937(3)
_cell_length_c                   17.93870(10)
_cell_measurement_reflns_used    154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.10
_cell_volume                     12353.13(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42391
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.4490
_exptl_absorpt_correction_T_min  0.3820
_exptl_absorpt_correction_type   semiempirical
_exptl_crystal_colour            orangge
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         15240
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0958P)²+60.4589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                10307
_reflns_number_total             15240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000840m.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4077234
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
N1 N 0.10415(19) 0.38628(19) 0.3865(3) 0.0337(11) Uani 1 1 d . . .
N2 N -0.12186(19) 0.09994(19) 0.3499(3) 0.0372(13) Uani 1 1 d . . .
P1 P 0.05299(5) 0.38610(5) 0.01240(8) 0.0242(3) Uani 1 1 d . . .
P2 P -0.01352(6) 0.15364(6) 0.02298(10) 0.0341(4) Uani 1 1 d . . .
Fe1 Fe 0.04807(3) 0.26027(3) -0.03378(5) 0.02760(19) Uani 1 1 d . . .
Br1 Br -0.06936(3) 0.39651(3) -0.06527(4) 0.04242(18) Uani 1 1 d . . .
Br2 Br 0.11142(3) 0.11265(3) -0.03751(5) 0.0550(2) Uani 1 1 d . . .
Pd1 Pd -0.029199(16) 0.387881(15) 0.06159(2) 0.02408(11) Uani 1 1 d . . .
Pd2 Pd 0.057299(18) 0.118669(16) 0.07906(3) 0.03280(13) Uani 1 1 d . . .
C1 C -0.0054(2) 0.3811(2) 0.1695(3) 0.0250(11) Uani 1 1 d . . .
C2 C 0.0437(2) 0.3793(2) 0.2041(3) 0.0274(12) Uani 1 1 d . . .
H2 H 0.0739 0.3777 0.1750 0.033 Uiso 1 1 calc R . .
C3 C 0.0488(2) 0.37986(19) 0.2819(3) 0.0266(12) Uani 1 1 d . . .
C4 C 0.1006(2) 0.3820(2) 0.3151(3) 0.0301(12) Uani 1 1 d . . .
H4 H 0.1307 0.3804 0.2859 0.036 Uiso 1 1 calc R . .
C11 C 0.0184(2) 0.1087(2) 0.1747(4) 0.0334(14) Uani 1 1 d . . .
C12 C -0.0352(2) 0.1040(2) 0.1904(4) 0.0339(14) Uani 1 1 d . . .
H12 H -0.0595 0.1006 0.1516 0.041 Uiso 1 1 calc R . .
C13 C -0.0527(2) 0.1044(2) 0.2639(4) 0.0354(14) Uani 1 1 d . . .
C14 C -0.1087(2) 0.0999(2) 0.2812(4) 0.0355(14) Uani 1 1 d . . .
H14 H -0.1340 0.0971 0.2435 0.043 Uiso 1 1 calc R . .
C15 C -0.1780(2) 0.0970(3) 0.3710(4) 0.0427(17) Uani 1 1 d . . .
H15 H -0.1790 0.0809 0.4199 0.051 Uiso 1 1 calc R . .
C16 C -0.2125(3) 0.0669(3) 0.3201(6) 0.062(2) Uani 1 1 d . . .
H16A H -0.1976 0.0343 0.3146 0.074 Uiso 1 1 calc R . .
H16B H -0.2140 0.0822 0.2713 0.074 Uiso 1 1 calc R . .
C17 C -0.2682(3) 0.0631(3) 0.3522(6) 0.070(3) Uani 1 1 d . . .
H17A H -0.2906 0.0448 0.3180 0.084 Uiso 1 1 calc R . .
H17B H -0.2669 0.0453 0.3991 0.084 Uiso 1 1 calc R . .
C18 C -0.2910(3) 0.1119(4) 0.3646(8) 0.091(4) Uani 1 1 d . . .
H18A H -0.3251 0.1084 0.3885 0.109 Uiso 1 1 calc R . .
H18B H -0.2967 0.1280 0.3170 0.109 Uiso 1 1 calc R . .
C19 C -0.2550(4) 0.1441(4) 0.4136(9) 0.120(6) Uani 1 1 d . . .
H19A H -0.2699 0.1769 0.4171 0.144 Uiso 1 1 calc R . .
H19B H -0.2532 0.1304 0.4634 0.144 Uiso 1 1 calc R . .
C20 C -0.1997(3) 0.1472(3) 0.3817(7) 0.072(3) Uani 1 1 d . . .
H20A H -0.2008 0.1644 0.3343 0.087 Uiso 1 1 calc R . .
H20B H -0.1771 0.1656 0.4154 0.087 Uiso 1 1 calc R . .
C21 C 0.0586(2) 0.4114(2) -0.0819(3) 0.0303(13) Uani 1 1 d . . .
C22 C 0.0619(3) 0.3820(3) -0.1447(4) 0.0405(15) Uani 1 1 d . . .
H22 H 0.0626 0.3479 -0.1397 0.049 Uiso 1 1 calc R . .
C23 C 0.0641(3) 0.4031(3) -0.2152(4) 0.0490(19) Uani 1 1 d . . .
H23 H 0.0672 0.3834 -0.2573 0.059 Uiso 1 1 calc R . .
C24 C 0.0617(3) 0.4541(4) -0.2223(5) 0.063(2) Uani 1 1 d . . .
H24 H 0.0618 0.4687 -0.2692 0.076 Uiso 1 1 calc R . .
C25 C 0.0592(3) 0.4822(3) -0.1600(5) 0.055(2) Uani 1 1 d . . .
H25 H 0.0587 0.5162 -0.1648 0.067 Uiso 1 1 calc R . .
C26 C 0.0574(3) 0.4621(3) -0.0908(4) 0.0455(17) Uani 1 1 d . . .
H26 H 0.0554 0.4824 -0.0492 0.055 Uiso 1 1 calc R . .
C27 C 0.1060(2) 0.4195(2) 0.0606(3) 0.0260(11) Uani 1 1 d . . .
C28 C 0.0960(3) 0.4661(2) 0.0902(4) 0.0372(15) Uani 1 1 d . . .
H28 H 0.0622 0.4794 0.0867 0.045 Uiso 1 1 calc R . .
C29 C 0.1363(3) 0.4926(3) 0.1249(4) 0.0472(18) Uani 1 1 d . . .
H29 H 0.1297 0.5237 0.1443 0.057 Uiso 1 1 calc R . .
C30 C 0.1863(3) 0.4724(3) 0.1300(5) 0.059(2) Uani 1 1 d . . .
H30 H 0.2135 0.4900 0.1528 0.071 Uiso 1 1 calc R . .
C31 C 0.1961(3) 0.4261(3) 0.1015(6) 0.067(3) Uani 1 1 d . . .
H31 H 0.2297 0.4124 0.1056 0.080 Uiso 1 1 calc R . .
C32 C 0.1564(3) 0.4003(2) 0.0672(4) 0.0434(17) Uani 1 1 d . . .
H32 H 0.1635 0.3692 0.0480 0.052 Uiso 1 1 calc R . .
C33 C -0.0512(3) 0.1090(2) -0.0298(5) 0.0427(17) Uani 1 1 d . . .
C34 C -0.0819(3) 0.1224(3) -0.0913(5) 0.054(2) Uani 1 1 d . . .
H34 H -0.0848 0.1552 -0.1051 0.065 Uiso 1 1 calc R . .
C35 C -0.1082(3) 0.0862(3) -0.1317(6) 0.067(3) Uani 1 1 d . . .
H35 H -0.1289 0.0951 -0.1726 0.081 Uiso 1 1 calc R . .
C36 C -0.1040(3) 0.0375(3) -0.1122(6) 0.073(3) Uani 1 1 d . . .
H36 H -0.1211 0.0136 -0.1406 0.088 Uiso 1 1 calc R . .
C37 C -0.0747(3) 0.0240(3) -0.0511(6) 0.067(3) Uani 1 1 d . . .
H37 H -0.0729 -0.0090 -0.0372 0.081 Uiso 1 1 calc R . .
C38 C -0.0475(3) 0.0596(3) -0.0092(5) 0.054(2) Uani 1 1 d . . .
H38 H -0.0272 0.0504 0.0319 0.065 Uiso 1 1 calc R . .
C39 C -0.0599(3) 0.1848(2) 0.0846(4) 0.0422(16) Uani 1 1 d . . .
C40 C -0.1152(3) 0.1798(3) 0.0756(5) 0.061(2) Uani 1 1 d . . .
H40 H -0.1294 0.1601 0.0382 0.073 Uiso 1 1 calc R . .
C41 C -0.1476(4) 0.2054(4) 0.1247(6) 0.077(3) Uani 1 1 d . . .
H41 H -0.1841 0.2029 0.1197 0.093 Uiso 1 1 calc R . .
C42 C -0.1267(5) 0.2345(4) 0.1807(6) 0.085(3) Uani 1 1 d . . .
H42 H -0.1492 0.2509 0.2129 0.102 Uiso 1 1 calc R . .
C43 C -0.0736(4) 0.2396(3) 0.1894(5) 0.062(2) Uani 1 1 d . . .
H43 H -0.0600 0.2599 0.2267 0.075 Uiso 1 1 calc R . .
C44 C -0.0396(3) 0.2143(2) 0.1419(4) 0.0470(18) Uani 1 1 d . . .
H44 H -0.0033 0.2170 0.1484 0.056 Uiso 1 1 calc R . .
C45 C 0.0770(2) 0.3237(2) 0.0118(3) 0.0253(11) Uani 1 1 d . . .
C46 C 0.1169(2) 0.3000(2) -0.0337(4) 0.0318(13) Uani 1 1 d . . .
H46 H 0.1332 0.3134 -0.0753 0.038 Uiso 1 1 calc R . .
C47 C 0.1264(2) 0.2527(2) -0.0031(4) 0.0337(14) Uani 1 1 d . . .
H47 H 0.1505 0.2298 -0.0211 0.040 Uiso 1 1 calc R . .
C48 C 0.0935(2) 0.2463(2) 0.0591(4) 0.0347(14) Uani 1 1 d . . .
H48 H 0.0920 0.2182 0.0887 0.042 Uiso 1 1 calc R . .
C49 C 0.0626(2) 0.2899(2) 0.0694(3) 0.0282(12) Uani 1 1 d . . .
H49 H 0.0379 0.2953 0.1066 0.034 Uiso 1 1 calc R . .
C50 C -0.0028(2) 0.2032(2) -0.0430(4) 0.0325(13) Uani 1 1 d . . .
C51 C 0.0320(3) 0.2035(2) -0.1054(4) 0.0382(15) Uani 1 1 d . . .
H51 H 0.0549 0.1783 -0.1190 0.046 Uiso 1 1 calc R . .
C52 C 0.0253(3) 0.2491(3) -0.1431(4) 0.0435(16) Uani 1 1 d . . .
H52 H 0.0435 0.2591 -0.1853 0.052 Uiso 1 1 calc R . .
C53 C -0.0136(3) 0.2767(3) -0.1052(4) 0.0396(15) Uani 1 1 d . . .
H53 H -0.0255 0.3079 -0.1185 0.048 Uiso 1 1 calc R . .
C54 C -0.0313(2) 0.2488(2) -0.0439(4) 0.0364(14) Uani 1 1 d . . .
H54 H -0.0570 0.2584 -0.0101 0.044 Uiso 1 1 calc R . .
C5 C 0.1566(2) 0.3908(2) 0.4225(4) 0.0401(16) Uani 1 1 d D . .
H5 H 0.1528 0.3749 0.4712 0.048 Uiso 1 1 calc R A 1
C6 C 0.2018(4) 0.3629(6) 0.3843(8) 0.053(4) Uani 0.511(10) 1 d PD B 1
H6A H 0.1923 0.3284 0.3796 0.063 Uiso 0.511(10) 1 calc PR B 1
H6B H 0.2068 0.3759 0.3345 0.063 Uiso 0.511(10) 1 calc PR B 1
C7 C 0.2526(6) 0.3673(8) 0.4278(12) 0.064(6) Uani 0.511(10) 1 d PD B 1
H7A H 0.2494 0.3494 0.4744 0.076 Uiso 0.511(10) 1 calc PR B 1
H7B H 0.2810 0.3525 0.3996 0.076 Uiso 0.511(10) 1 calc PR B 1
C8 C 0.2658(7) 0.4200(8) 0.4439(14) 0.080(9) Uani 0.511(10) 1 d PD B 1
H8A H 0.2734 0.4368 0.3975 0.096 Uiso 0.511(10) 1 calc PR B 1
H8B H 0.2972 0.4215 0.4751 0.096 Uiso 0.511(10) 1 calc PR B 1
C9 C 0.2210(5) 0.4454(7) 0.4826(9) 0.063(5) Uani 0.511(10) 1 d PD B 1
H9A H 0.2302 0.4796 0.4902 0.076 Uiso 0.511(10) 1 calc PR B 1
H9B H 0.2162 0.4305 0.5312 0.076 Uiso 0.511(10) 1 calc PR B 1
C10 C 0.1696(5) 0.4427(4) 0.4398(8) 0.047(4) Uani 0.511(10) 1 d PD B 1
H10A H 0.1416 0.4571 0.4692 0.057 Uiso 0.511(10) 1 calc PR B 1
H10B H 0.1725 0.4613 0.3939 0.057 Uiso 0.511(10) 1 calc PR B 1
C6' C 0.1774(5) 0.3434(4) 0.4476(9) 0.048(4) Uani 0.489(10) 1 d PD B 2
H6'1 H 0.1841 0.3224 0.4050 0.058 Uiso 0.489(10) 1 calc PR B 2
H6'2 H 0.1518 0.3272 0.4792 0.058 Uiso 0.489(10) 1 calc PR B 2
C7' C 0.2279(5) 0.3521(7) 0.4905(10) 0.067(6) Uani 0.489(10) 1 d PD B 2
H7'1 H 0.2199 0.3700 0.5358 0.080 Uiso 0.489(10) 1 calc PR B 2
H7'2 H 0.2427 0.3205 0.5050 0.080 Uiso 0.489(10) 1 calc PR B 2
C8' C 0.2686(6) 0.3802(9) 0.4474(14) 0.071(8) Uani 0.489(10) 1 d PD B 2
H8'1 H 0.2997 0.3855 0.4783 0.085 Uiso 0.489(10) 1 calc PR B 2
H8'2 H 0.2790 0.3615 0.4039 0.085 Uiso 0.489(10) 1 calc PR B 2
C9' C 0.2459(7) 0.4287(8) 0.4236(12) 0.071(8) Uani 0.489(10) 1 d PD B 2
H9'1 H 0.2716 0.4459 0.3933 0.085 Uiso 0.489(10) 1 calc PR B 2
H9'2 H 0.2394 0.4486 0.4675 0.085 Uiso 0.489(10) 1 calc PR B 2
C10' C 0.1951(4) 0.4232(6) 0.3799(7) 0.045(4) Uani 0.489(10) 1 d PD B 2
H10C H 0.2024 0.4085 0.3318 0.054 Uiso 0.489(10) 1 calc PR B 2
H10D H 0.1795 0.4553 0.3715 0.054 Uiso 0.489(10) 1 calc PR B 2
C1S C 0.1414(7) 0.0047(4) 0.8630(9) 0.216(12) Uani 1 1 d D . .
H1S1 H 0.1336 0.0232 0.9079 0.259 Uiso 1 1 calc R . .
H1S2 H 0.1080 -0.0041 0.8399 0.259 Uiso 1 1 calc R . .
Cl1S Cl 0.17605(11) 0.04321(12) 0.80164(16) 0.0909(8) Uani 1 1 d D . .
Cl2S Cl 0.17359(16) 0.04774(18) 0.3878(2) 0.1306(15) Uani 1 1 d . . .
C2S C 0.1617(6) 0.2977(6) 0.6391(8) 0.068(5) Uani 0.50 1 d PD . .
H2S H 0.1339 0.3161 0.6130 0.082 Uiso 0.50 1 calc PR . .
Cl3S Cl 0.1849(3) 0.2553(3) 0.5816(5) 0.150(3) Uani 0.50 1 d PD . .
Cl4S Cl 0.1380(6) 0.2784(7) 0.7196(11) 0.313(10) Uani 0.50 1 d PD . .
Cl5S Cl 0.2072(5) 0.3377(8) 0.6693(8) 0.310(12) Uani 0.50 1 d PD . .
C3S C 0.2969(6) 0.3058(10) 0.1659(9) 0.160(12) Uani 0.50 1 d PDU . .
H3S1 H 0.3195 0.2780 0.1780 0.193 Uiso 0.50 1 calc PR . .
H3S2 H 0.3173 0.3298 0.1384 0.193 Uiso 0.50 1 calc PR . .
Cl6S Cl 0.2431(3) 0.2873(2) 0.1155(6) 0.134(3) Uani 0.50 1 d PDU . .
Cl7S Cl 0.2719(8) 0.3306(5) 0.2431(6) 0.262(8) Uani 0.50 1 d PDU . .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C4 N1 C5 119.9(5) . .
C4 N1 Pd1 112.4(4) . 2
C5 N1 Pd1 127.7(4) . 2
C14 N2 C15 120.3(6) . .
C14 N2 Pd2 111.9(4) . 2
C15 N2 Pd2 126.7(5) . 2
C45 P1 C21 108.7(3) . .
C45 P1 C27 102.9(3) . .
C21 P1 C27 100.9(3) . .
C45 P1 Pd1 109.49(18) . .
C21 P1 Pd1 115.36(19) . .
C27 P1 Pd1 118.47(18) . .
C33 P2 C50 103.8(3) . .
C33 P2 C39 106.8(3) . .
C50 P2 C39 98.6(3) . .
C33 P2 Pd2 111.4(2) . .
C50 P2 Pd2 118.7(2) . .
C39 P2 Pd2 116.0(2) . .
C50 Fe1 C54 41.4(2) . .
C50 Fe1 C45 155.1(2) . .
C54 Fe1 C45 121.0(2) . .
C50 Fe1 C51 41.1(3) . .
C54 Fe1 C51 68.8(3) . .
C45 Fe1 C51 163.1(2) . .
C50 Fe1 C49 119.1(2) . .
C54 Fe1 C49 108.1(3) . .
C45 Fe1 C49 41.0(2) . .
C51 Fe1 C49 153.7(3) . .
C50 Fe1 C46 160.9(2) . .
C54 Fe1 C46 156.5(3) . .
C45 Fe1 C46 41.6(2) . .
C51 Fe1 C46 124.2(2) . .
C49 Fe1 C46 69.2(2) . .
C50 Fe1 C48 106.0(3) . .
C54 Fe1 C48 126.1(3) . .
C45 Fe1 C48 68.6(2) . .
C51 Fe1 C48 118.5(3) . .
C49 Fe1 C48 40.9(2) . .
C46 Fe1 C48 68.1(3) . .
C50 Fe1 C52 68.7(3) . .
C54 Fe1 C52 67.9(3) . .
C45 Fe1 C52 127.0(3) . .
C51 Fe1 C52 40.5(3) . .
C49 Fe1 C52 164.5(3) . .
C46 Fe1 C52 108.1(3) . .
C48 Fe1 C52 153.5(3) . .
C50 Fe1 C53 68.7(3) . .
C54 Fe1 C53 40.2(3) . .
C45 Fe1 C53 109.5(3) . .
C51 Fe1 C53 68.2(3) . .
C49 Fe1 C53 127.3(3) . .
C46 Fe1 C53 121.7(3) . .
C48 Fe1 C53 164.1(3) . .
C52 Fe1 C53 40.2(3) . .
C50 Fe1 C47 123.7(2) . .
C54 Fe1 C47 162.2(3) . .
C45 Fe1 C47 68.7(2) . .
C51 Fe1 C47 106.1(3) . .
C49 Fe1 C47 68.4(2) . .
C46 Fe1 C47 40.3(2) . .
C48 Fe1 C47 40.0(3) . .
C52 Fe1 C47 120.0(3) . .
C53 Fe1 C47 155.4(3) . .
C1 Pd1 N1 80.8(2) . 2
C1 Pd1 P1 95.85(16) . .
N1 Pd1 P1 176.05(15) 2 .
C1 Pd1 Br1 173.20(16) . .
N1 Pd1 Br1 92.40(15) 2 .
P1 Pd1 Br1 90.95(4) . .
C11 Pd2 N2 80.5(2) . 2
C11 Pd2 P2 92.56(18) . .
N2 Pd2 P2 166.26(15) 2 .
C11 Pd2 Br2 167.99(17) . .
N2 Pd2 Br2 93.51(15) 2 .
P2 Pd2 Br2 95.32(5) . .
C2 C1 C3 115.1(5) . 2
C2 C1 Pd1 133.5(4) . .
C3 C1 Pd1 111.4(4) 2 .
C1 C2 C3 121.3(5) . .
C2 C3 C1 123.4(5) . 2
C2 C3 C4 119.4(5) . .
C1 C3 C4 117.1(5) 2 .
N1 C4 C3 118.3(5) . .
C12 C11 C13 115.7(6) . 2
C12 C11 Pd2 132.2(5) . .
C13 C11 Pd2 112.2(4) 2 .
C11 C12 C13 120.4(6) . .
C12 C13 C11 122.9(5) . 2
C12 C13 C14 121.0(6) . .
C11 C13 C14 116.1(6) 2 .
N2 C14 C13 117.6(6) . .
N2 C15 C20 109.9(5) . .
N2 C15 C16 115.6(6) . .
C20 C15 C16 111.4(7) . .
C15 C16 C17 110.0(7) . .
C18 C17 C16 111.2(7) . .
C17 C18 C19 111.7(9) . .
C20 C19 C18 111.2(9) . .
C15 C20 C19 109.9(7) . .
C22 C21 C26 118.8(6) . .
C22 C21 P1 122.6(5) . .
C26 C21 P1 118.5(5) . .
C21 C22 C23 120.2(7) . .
C22 C23 C24 119.5(7) . .
C25 C24 C23 119.2(7) . .
C24 C25 C26 122.1(8) . .
C25 C26 C21 120.2(7) . .
C32 C27 C28 118.6(6) . .
C32 C27 P1 121.7(4) . .
C28 C27 P1 119.6(4) . .
C29 C28 C27 120.3(6) . .
C30 C29 C28 119.4(6) . .
C31 C30 C29 120.3(7) . .
C32 C31 C30 120.1(7) . .
C31 C32 C27 121.3(6) . .
C34 C33 C38 119.8(7) . .
C34 C33 P2 121.9(5) . .
C38 C33 P2 118.2(6) . .
C35 C34 C33 119.4(8) . .
C36 C35 C34 120.9(9) . .
C37 C36 C35 120.2(8) . .
C36 C37 C38 120.3(8) . .
C33 C38 C37 119.3(8) . .
C44 C39 C40 119.8(7) . .
C44 C39 P2 118.4(5) . .
C40 C39 P2 121.8(6) . .
C41 C40 C39 117.9(9) . .
C42 C41 C40 121.3(9) . .
C43 C42 C41 121.1(9) . .
C42 C43 C44 119.5(9) . .
C43 C44 C39 120.4(8) . .
C49 C45 C46 107.5(5) . .
C49 C45 P1 120.8(4) . .
C46 C45 P1 131.1(4) . .
C49 C45 Fe1 69.7(3) . .
C46 C45 Fe1 69.4(3) . .
P1 C45 Fe1 132.6(3) . .
C47 C46 C45 107.6(5) . .
C47 C46 Fe1 70.5(3) . .
C45 C46 Fe1 69.0(3) . .
C48 C47 C46 108.6(5) . .
C48 C47 Fe1 69.5(4) . .
C46 C47 Fe1 69.2(3) . .
C47 C48 C49 109.0(5) . .
C47 C48 Fe1 70.5(4) . .
C49 C48 Fe1 69.4(3) . .
C45 C49 C48 107.3(5) . .
C45 C49 Fe1 69.3(3) . .
C48 C49 Fe1 69.7(4) . .
C51 C50 C54 107.4(6) . .
C51 C50 P2 127.6(5) . .
C54 C50 P2 124.9(5) . .
C51 C50 Fe1 70.4(3) . .
C54 C50 Fe1 70.0(3) . .
P2 C50 Fe1 127.9(3) . .
C52 C51 C50 107.7(6) . .
C52 C51 Fe1 70.2(4) . .
C50 C51 Fe1 68.5(3) . .
C53 C52 C51 108.4(6) . .
C53 C52 Fe1 69.9(4) . .
C51 C52 Fe1 69.3(4) . .
C54 C53 C52 108.3(6) . .
C54 C53 Fe1 69.1(4) . .
C52 C53 Fe1 69.9(4) . .
C53 C54 C50 108.1(6) . .
C53 C54 Fe1 70.7(4) . .
C50 C54 Fe1 68.6(3) . .
C6' C5 N1 112.3(6) . .
C6' C5 C10 134.2(8) . .
N1 C5 C10 111.7(6) . .
C6' C5 C10' 115.7(9) . .
N1 C5 C10' 113.9(6) . .
C10 C5 C10' 54.1(9) . .
C6' C5 C6 55.6(9) . .
N1 C5 C6 115.6(7) . .
C10 C5 C6 113.6(9) . .
C10' C5 C6 65.3(10) . .
C7 C6 C5 111.4(11) . .
C8 C7 C6 111.4(14) . .
C7 C8 C9 111.1(15) . .
C8 C9 C10 113.2(14) . .
C5 C10 C9 110.0(10) . .
C5 C6' C7' 108.7(10) . .
C8' C7' C6' 113.6(14) . .
C9' C8' C7' 109.4(16) . .
C8' C9' C10' 112.6(15) . .
C9' C10' C5 110.0(12) . .
Cl2S C1S Cl1S 115.0(9) 6_556 .
Cl4S C2S Cl3S 117.0(14) . .
Cl4S C2S Cl5S 100.2(12) . .
Cl3S C2S Cl5S 114.1(10) . .
Cl7S C3S Cl6S 104.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C4 1.288(8) .
N1 C5 1.478(7) .
N1 Pd1 2.120(5) 2
N2 C14 1.280(9) .
N2 C15 1.476(7) .
N2 Pd2 2.127(6) 2
P1 C45 1.801(6) .
P1 C21 1.832(6) .
P1 C27 1.832(6) .
P1 Pd1 2.2670(14) .
P2 C33 1.808(7) .
P2 C50 1.815(7) .
P2 C39 1.828(7) .
P2 Pd2 2.2599(18) .
Fe1 C50 2.023(6) .
Fe1 C54 2.041(6) .
Fe1 C45 2.044(5) .
Fe1 C51 2.049(6) .
Fe1 C49 2.050(6) .
Fe1 C46 2.050(6) .
Fe1 C48 2.054(6) .
Fe1 C52 2.062(7) .
Fe1 C53 2.063(6) .
Fe1 C47 2.066(6) .
Br1 Pd1 2.4971(8) .
Br2 Pd2 2.5137(9) .
Pd1 C1 2.032(6) .
Pd1 N1 2.120(5) 2
Pd2 C11 2.004(6) .
Pd2 N2 2.127(6) 2
C1 C2 1.387(8) .
C1 C3 1.408(8) 2
C2 C3 1.400(8) .
C3 C1 1.408(8) 2
C3 C4 1.438(8) .
C11 C12 1.393(8) .
C11 C13 1.402(10) 2
C12 C13 1.394(9) .
C13 C11 1.402(10) 2
C13 C14 1.460(8) .
C15 C20 1.487(10) .
C15 C16 1.500(11) .
C16 C17 1.532(10) .
C17 C18 1.464(12) .
C18 C19 1.535(15) .
C19 C20 1.518(11) .
C21 C22 1.385(9) .
C21 C26 1.389(9) .
C22 C23 1.392(9) .
C23 C24 1.394(12) .
C24 C25 1.355(12) .
C25 C26 1.357(10) .
C27 C32 1.385(8) .
C27 C28 1.397(8) .
C28 C29 1.394(9) .
C29 C30 1.384(10) .
C30 C31 1.383(11) .
C31 C32 1.366(10) .
C33 C34 1.393(11) .
C33 C38 1.396(10) .
C34 C35 1.389(11) .
C35 C36 1.374(13) .
C36 C37 1.370(13) .
C37 C38 1.404(11) .
C39 C44 1.399(10) .
C39 C40 1.413(10) .
C40 C41 1.395(12) .
C41 C42 1.381(15) .
C42 C43 1.359(14) .
C43 C44 1.396(10) .
C45 C49 1.433(8) .
C45 C46 1.454(8) .
C46 C47 1.419(8) .
C47 C48 1.409(9) .
C48 C49 1.434(8) .
C50 C51 1.430(9) .
C50 C54 1.437(9) .
C51 C52 1.422(10) .
C52 C53 1.417(10) .
C53 C54 1.411(9) .
C5 C6' 1.463(9) .
C5 C10 1.480(8) .
C5 C10' 1.523(8) .
C5 C6 1.539(8) .
C6 C7 1.505(9) .
C7 C8 1.499(10) .
C8 C9 1.504(10) .
C9 C10 1.508(9) .
C6' C7' 1.508(9) .
C7' C8' 1.502(10) .
C8' C9' 1.499(10) .
C9' C10' 1.510(9) .
C1S Cl2S 1.700(13) 6_556
C1S Cl1S 1.758(11) .
Cl2S C1S 1.700(13) 6
C2S Cl4S 1.653(15) .
C2S Cl3S 1.658(13) .
C2S Cl5S 1.671(15) .
C3S Cl7S 1.670(10) .
C3S Cl6S 1.707(10) .
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_1
_geom_torsion_site_symmetry_4
C45 P1 Pd1 C1 77.0(3) . .
C21 P1 Pd1 C1 -160.1(3) . .
C27 P1 Pd1 C1 -40.5(3) . .
C45 P1 Pd1 N1 45(2) . 2
C21 P1 Pd1 N1 168(2) . 2
C27 P1 Pd1 N1 -73(2) . 2
C45 P1 Pd1 Br1 -103.1(2) . .
C21 P1 Pd1 Br1 19.8(2) . .
C27 P1 Pd1 Br1 139.5(2) . .
C33 P2 Pd2 C11 -94.9(3) . .
C50 P2 Pd2 C11 144.7(3) . .
C39 P2 Pd2 C11 27.5(3) . .
C33 P2 Pd2 N2 -154.2(7) . 2
C50 P2 Pd2 N2 85.4(7) . 2
C39 P2 Pd2 N2 -31.8(7) . 2
C33 P2 Pd2 Br2 76.0(3) . .
C50 P2 Pd2 Br2 -44.4(2) . .
C39 P2 Pd2 Br2 -161.6(2) . .
N1 Pd1 C1 C2 -178.2(6) 2 .
P1 Pd1 C1 C2 3.9(6) . .
Br1 Pd1 C1 C2 -175.9(9) . .
N1 Pd1 C1 C3 -0.9(4) 2 2
P1 Pd1 C1 C3 -178.8(4) . 2
Br1 Pd1 C1 C3 1.4(16) . 2
C3 C1 C2 C3 -4.4(7) 2 .
Pd1 C1 C2 C3 172.8(4) . .
C1 C2 C3 C1 1.5(8) . 2
C1 C2 C3 C4 -174.9(5) . .
C5 N1 C4 C3 -177.3(5) . .
Pd1 N1 C4 C3 1.0(7) 2 .
C2 C3 C4 N1 174.8(5) . .
C1 C3 C4 N1 -1.9(8) 2 .
N2 Pd2 C11 C12 -167.2(6) 2 .
P2 Pd2 C11 C12 24.8(6) . .
Br2 Pd2 C11 C12 -106.2(9) . .
N2 Pd2 C11 C13 10.8(4) 2 2
P2 Pd2 C11 C13 -157.2(4) . 2
Br2 Pd2 C11 C13 71.7(10) . 2
C13 C11 C12 C13 11.5(7) 2 .
Pd2 C11 C12 C13 -170.6(5) . .
C11 C12 C13 C11 -0.9(8) . 2
C11 C12 C13 C14 179.5(5) . .
C15 N2 C14 C13 178.3(5) . .
Pd2 N2 C14 C13 9.5(7) 2 .
C12 C13 C14 N2 179.2(5) . .
C11 C13 C14 N2 -0.5(8) 2 .
C14 N2 C15 C20 -93.7(8) . .
Pd2 N2 C15 C20 73.2(8) 2 .
C14 N2 C15 C16 33.4(9) . .
Pd2 N2 C15 C16 -159.6(5) 2 .
N2 C15 C16 C17 174.9(7) . .
C20 C15 C16 C17 -58.7(9) . .
C15 C16 C17 C18 56.7(12) . .
C16 C17 C18 C19 -54.5(14) . .
C17 C18 C19 C20 54.3(15) . .
N2 C15 C20 C19 -172.2(9) . .
C16 C15 C20 C19 58.3(12) . .
C18 C19 C20 C15 -55.0(14) . .
C45 P1 C21 C22 21.3(6) . .
C27 P1 C21 C22 129.0(5) . .
Pd1 P1 C21 C22 -102.1(5) . .
C45 P1 C21 C26 -161.2(5) . .
C27 P1 C21 C26 -53.5(5) . .
Pd1 P1 C21 C26 75.5(5) . .
C26 C21 C22 C23 0.2(10) . .
P1 C21 C22 C23 177.7(5) . .
C21 C22 C23 C24 -1.6(11) . .
C22 C23 C24 C25 2.5(12) . .
C23 C24 C25 C26 -2.0(13) . .
C24 C25 C26 C21 0.5(12) . .
C22 C21 C26 C25 0.4(10) . .
P1 C21 C26 C25 -177.2(6) . .
C45 P1 C27 C32 19.2(6) . .
C21 P1 C27 C32 -93.0(6) . .
Pd1 P1 C27 C32 140.1(5) . .
C45 P1 C27 C28 -162.4(5) . .
C21 P1 C27 C28 85.4(5) . .
Pd1 P1 C27 C28 -41.5(5) . .
C32 C27 C28 C29 0.6(10) . .
P1 C27 C28 C29 -177.9(5) . .
C27 C28 C29 C30 -0.2(11) . .
C28 C29 C30 C31 -0.4(13) . .
C29 C30 C31 C32 0.7(15) . .
C30 C31 C32 C27 -0.3(14) . .
C28 C27 C32 C31 -0.3(11) . .
P1 C27 C32 C31 178.1(7) . .
C50 P2 C33 C34 -24.5(7) . .
C39 P2 C33 C34 79.1(7) . .
Pd2 P2 C33 C34 -153.4(6) . .
C50 P2 C33 C38 153.3(6) . .
C39 P2 C33 C38 -103.1(6) . .
Pd2 P2 C33 C38 24.4(6) . .
C38 C33 C34 C35 -0.6(12) . .
P2 C33 C34 C35 177.2(6) . .
C33 C34 C35 C36 -0.4(13) . .
C34 C35 C36 C37 1.7(14) . .
C35 C36 C37 C38 -2.0(14) . .
C34 C33 C38 C37 0.3(11) . .
P2 C33 C38 C37 -177.6(6) . .
C36 C37 C38 C33 1.0(13) . .
C33 P2 C39 C44 167.5(5) . .
C50 P2 C39 C44 -85.2(6) . .
Pd2 P2 C39 C44 42.7(6) . .
C33 P2 C39 C40 -12.4(7) . .
C50 P2 C39 C40 94.9(6) . .
Pd2 P2 C39 C40 -137.2(6) . .
C44 C39 C40 C41 0.7(11) . .
P2 C39 C40 C41 -179.3(6) . .
C39 C40 C41 C42 -0.4(14) . .
C40 C41 C42 C43 0.7(16) . .
C41 C42 C43 C44 -1.3(14) . .
C42 C43 C44 C39 1.6(12) . .
C40 C39 C44 C43 -1.4(11) . .
P2 C39 C44 C43 178.7(6) . .
C21 P1 C45 C49 -160.0(4) . .
C27 P1 C45 C49 93.6(5) . .
Pd1 P1 C45 C49 -33.2(5) . .
C21 P1 C45 C46 29.7(6) . .
C27 P1 C45 C46 -76.6(6) . .
Pd1 P1 C45 C46 156.5(5) . .
C21 P1 C45 Fe1 -70.0(4) . .
C27 P1 C45 Fe1 -176.3(4) . .
Pd1 P1 C45 Fe1 56.8(4) . .
C50 Fe1 C45 C49 43.8(7) . .
C54 Fe1 C45 C49 82.1(4) . .
C51 Fe1 C45 C49 -156.2(8) . .
C46 Fe1 C45 C49 -118.8(5) . .
C48 Fe1 C45 C49 -38.1(3) . .
C52 Fe1 C45 C49 166.6(4) . .
C53 Fe1 C45 C49 125.0(4) . .
C47 Fe1 C45 C49 -81.2(4) . .
C50 Fe1 C45 C46 162.6(6) . .
C54 Fe1 C45 C46 -159.2(4) . .
C51 Fe1 C45 C46 -37.5(10) . .
C49 Fe1 C45 C46 118.8(5) . .
C48 Fe1 C45 C46 80.6(4) . .
C52 Fe1 C45 C46 -74.7(5) . .
C53 Fe1 C45 C46 -116.2(4) . .
C47 Fe1 C45 C46 37.5(4) . .
C50 Fe1 C45 P1 -70.0(8) . .
C54 Fe1 C45 P1 -31.7(5) . .
C51 Fe1 C45 P1 90.0(9) . .
C49 Fe1 C45 P1 -113.7(5) . .
C46 Fe1 C45 P1 127.5(6) . .
C48 Fe1 C45 P1 -151.9(5) . .
C52 Fe1 C45 P1 52.8(5) . .
C53 Fe1 C45 P1 11.2(5) . .
C47 Fe1 C45 P1 165.0(5) . .
C49 C45 C46 C47 -0.5(7) . .
P1 C45 C46 C47 170.7(5) . .
Fe1 C45 C46 C47 -60.1(4) . .
C49 C45 C46 Fe1 59.6(4) . .
P1 C45 C46 Fe1 -129.2(5) . .
C50 Fe1 C46 C47 -38.6(10) . .
C54 Fe1 C46 C47 168.6(6) . .
C45 Fe1 C46 C47 118.7(5) . .
C51 Fe1 C46 C47 -73.6(5) . .
C49 Fe1 C46 C47 80.8(4) . .
C48 Fe1 C46 C47 36.7(4) . .
C52 Fe1 C46 C47 -115.4(4) . .
C53 Fe1 C46 C47 -157.4(4) . .
C50 Fe1 C46 C45 -157.3(7) . .
C54 Fe1 C46 C45 49.8(8) . .
C51 Fe1 C46 C45 167.7(4) . .
C49 Fe1 C46 C45 -37.9(3) . .
C48 Fe1 C46 C45 -82.0(4) . .
C52 Fe1 C46 C45 125.9(4) . .
C53 Fe1 C46 C45 83.9(4) . .
C47 Fe1 C46 C45 -118.7(5) . .
C45 C46 C47 C48 0.7(7) . .
Fe1 C46 C47 C48 -58.5(4) . .
C45 C46 C47 Fe1 59.2(4) . .
C50 Fe1 C47 C48 -73.8(4) . .
C54 Fe1 C47 C48 -44.6(10) . .
C45 Fe1 C47 C48 81.7(4) . .
C51 Fe1 C47 C48 -115.3(4) . .
C49 Fe1 C47 C48 37.5(3) . .
C46 Fe1 C47 C48 120.3(5) . .
C52 Fe1 C47 C48 -156.9(4) . .
C53 Fe1 C47 C48 172.1(6) . .
C50 Fe1 C47 C46 165.8(4) . .
C54 Fe1 C47 C46 -165.0(8) . .
C45 Fe1 C47 C46 -38.7(3) . .
C51 Fe1 C47 C46 124.4(4) . .
C49 Fe1 C47 C46 -82.8(4) . .
C48 Fe1 C47 C46 -120.3(5) . .
C52 Fe1 C47 C46 82.7(4) . .
C53 Fe1 C47 C46 51.8(7) . .
C46 C47 C48 C49 -0.5(7) . .
Fe1 C47 C48 C49 -58.9(4) . .
C46 C47 C48 Fe1 58.3(4) . .
C50 Fe1 C48 C47 123.8(4) . .
C54 Fe1 C48 C47 164.6(4) . .
C45 Fe1 C48 C47 -82.0(4) . .
C51 Fe1 C48 C47 81.1(4) . .
C49 Fe1 C48 C47 -120.1(5) . .
C46 Fe1 C48 C47 -37.0(3) . .
C52 Fe1 C48 C47 49.6(7) . .
C53 Fe1 C48 C47 -167.9(9) . .
C50 Fe1 C48 C49 -116.1(4) . .
C54 Fe1 C48 C49 -75.3(4) . .
C45 Fe1 C48 C49 38.2(3) . .
C51 Fe1 C48 C49 -158.7(3) . .
C46 Fe1 C48 C49 83.1(4) . .
C52 Fe1 C48 C49 169.7(5) . .
C53 Fe1 C48 C49 -47.8(11) . .
C47 Fe1 C48 C49 120.1(5) . .
C46 C45 C49 C48 0.2(6) . .
P1 C45 C49 C48 -172.1(4) . .
Fe1 C45 C49 C48 59.6(4) . .
C46 C45 C49 Fe1 -59.4(4) . .
P1 C45 C49 Fe1 128.3(4) . .
C47 C48 C49 C45 0.2(7) . .
Fe1 C48 C49 C45 -59.3(4) . .
C47 C48 C49 Fe1 59.5(4) . .
C50 Fe1 C49 C45 -160.5(3) . .
C54 Fe1 C49 C45 -116.7(3) . .
C51 Fe1 C49 C45 164.7(5) . .
C46 Fe1 C49 C45 38.5(3) . .
C48 Fe1 C49 C45 118.6(5) . .
C52 Fe1 C49 C45 -44.0(11) . .
C53 Fe1 C49 C45 -76.2(4) . .
C47 Fe1 C49 C45 81.9(3) . .
C50 Fe1 C49 C48 80.9(4) . .
C54 Fe1 C49 C48 124.7(4) . .
C45 Fe1 C49 C48 -118.6(5) . .
C51 Fe1 C49 C48 46.1(7) . .
C46 Fe1 C49 C48 -80.1(4) . .
C52 Fe1 C49 C48 -162.7(9) . .
C53 Fe1 C49 C48 165.2(4) . .
C47 Fe1 C49 C48 -36.7(4) . .
C33 P2 C50 C51 -72.9(6) . .
C39 P2 C50 C51 177.3(6) . .
Pd2 P2 C50 C51 51.3(6) . .
C33 P2 C50 C54 102.7(6) . .
C39 P2 C50 C54 -7.1(6) . .
Pd2 P2 C50 C54 -133.1(5) . .
C33 P2 C50 Fe1 -166.5(4) . .
C39 P2 C50 Fe1 83.7(4) . .
Pd2 P2 C50 Fe1 -42.3(5) . .
C54 Fe1 C50 C51 117.9(6) . .
C45 Fe1 C50 C51 171.3(5) . .
C49 Fe1 C50 C51 -157.4(4) . .
C46 Fe1 C50 C51 -46.2(10) . .
C48 Fe1 C50 C51 -115.1(4) . .
C52 Fe1 C50 C51 37.4(4) . .
C53 Fe1 C50 C51 80.7(4) . .
C47 Fe1 C50 C51 -75.2(5) . .
C45 Fe1 C50 C54 53.5(7) . .
C51 Fe1 C50 C54 -117.9(6) . .
C49 Fe1 C50 C54 84.7(4) . .
C46 Fe1 C50 C54 -164.0(7) . .
C48 Fe1 C50 C54 127.0(4) . .
C52 Fe1 C50 C54 -80.4(4) . .
C53 Fe1 C50 C54 -37.1(4) . .
C47 Fe1 C50 C54 167.0(4) . .
C54 Fe1 C50 P2 -119.2(6) . .
C45 Fe1 C50 P2 -65.7(7) . .
C51 Fe1 C50 P2 123.0(6) . .
C49 Fe1 C50 P2 -34.5(5) . .
C46 Fe1 C50 P2 76.8(9) . .
C48 Fe1 C50 P2 7.8(5) . .
C52 Fe1 C50 P2 160.4(5) . .
C53 Fe1 C50 P2 -156.3(5) . .
C47 Fe1 C50 P2 47.8(5) . .
C54 C50 C51 C52 1.0(7) . .
P2 C50 C51 C52 177.2(5) . .
Fe1 C50 C51 C52 -59.5(4) . .
C54 C50 C51 Fe1 60.5(4) . .
P2 C50 C51 Fe1 -123.3(5) . .
C50 Fe1 C51 C52 119.3(6) . .
C54 Fe1 C51 C52 80.5(4) . .
C45 Fe1 C51 C52 -48.1(10) . .
C49 Fe1 C51 C52 168.6(5) . .
C46 Fe1 C51 C52 -77.3(5) . .
C48 Fe1 C51 C52 -158.9(4) . .
C53 Fe1 C51 C52 37.1(4) . .
C47 Fe1 C51 C52 -117.6(4) . .
C54 Fe1 C51 C50 -38.8(4) . .
C45 Fe1 C51 C50 -167.3(7) . .
C49 Fe1 C51 C50 49.3(7) . .
C46 Fe1 C51 C50 163.4(4) . .
C48 Fe1 C51 C50 81.8(4) . .
C52 Fe1 C51 C50 -119.3(6) . .
C53 Fe1 C51 C50 -82.2(4) . .
C47 Fe1 C51 C50 123.2(4) . .
C50 C51 C52 C53 -0.7(7) . .
Fe1 C51 C52 C53 -59.2(5) . .
C50 C51 C52 Fe1 58.4(4) . .
C50 Fe1 C52 C53 81.9(4) . .
C54 Fe1 C52 C53 37.2(4) . .
C45 Fe1 C52 C53 -75.8(5) . .
C51 Fe1 C52 C53 119.9(6) . .
C49 Fe1 C52 C53 -41.0(11) . .
C46 Fe1 C52 C53 -118.1(4) . .
C48 Fe1 C52 C53 165.0(5) . .
C47 Fe1 C52 C53 -160.6(4) . .
C50 Fe1 C52 C51 -38.0(4) . .
C54 Fe1 C52 C51 -82.7(4) . .
C45 Fe1 C52 C51 164.3(4) . .
C49 Fe1 C52 C51 -160.9(8) . .
C46 Fe1 C52 C51 122.0(4) . .
C48 Fe1 C52 C51 45.1(8) . .
C53 Fe1 C52 C51 -119.9(6) . .
C47 Fe1 C52 C51 79.5(4) . .
C51 C52 C53 C54 0.2(7) . .
Fe1 C52 C53 C54 -58.5(4) . .
C51 C52 C53 Fe1 58.7(5) . .
C50 Fe1 C53 C54 38.2(4) . .
C45 Fe1 C53 C54 -115.3(4) . .
C51 Fe1 C53 C54 82.6(4) . .
C49 Fe1 C53 C54 -72.8(5) . .
C46 Fe1 C53 C54 -159.7(4) . .
C48 Fe1 C53 C54 -35.2(11) . .
C52 Fe1 C53 C54 119.9(6) . .
C47 Fe1 C53 C54 163.6(5) . .
C50 Fe1 C53 C52 -81.7(4) . .
C54 Fe1 C53 C52 -119.9(6) . .
C45 Fe1 C53 C52 124.8(4) . .
C51 Fe1 C53 C52 -37.3(4) . .
C49 Fe1 C53 C52 167.3(4) . .
C46 Fe1 C53 C52 80.4(5) . .
C48 Fe1 C53 C52 -155.1(8) . .
C47 Fe1 C53 C52 43.7(8) . .
C52 C53 C54 C50 0.4(7) . .
Fe1 C53 C54 C50 -58.6(4) . .
C52 C53 C54 Fe1 59.0(5) . .
C51 C50 C54 C53 -0.9(7) . .
P2 C50 C54 C53 -177.2(5) . .
Fe1 C50 C54 C53 59.9(4) . .
C51 C50 C54 Fe1 -60.8(4) . .
P2 C50 C54 Fe1 122.9(5) . .
C50 Fe1 C54 C53 -119.4(6) . .
C45 Fe1 C54 C53 83.8(4) . .
C51 Fe1 C54 C53 -80.8(4) . .
C49 Fe1 C54 C53 126.9(4) . .
C46 Fe1 C54 C53 47.5(8) . .
C48 Fe1 C54 C53 168.7(4) . .
C52 Fe1 C54 C53 -37.1(4) . .
C47 Fe1 C54 C53 -157.3(8) . .
C45 Fe1 C54 C50 -156.8(4) . .
C51 Fe1 C54 C50 38.6(4) . .
C49 Fe1 C54 C50 -113.7(4) . .
C46 Fe1 C54 C50 167.0(6) . .
C48 Fe1 C54 C50 -71.9(5) . .
C52 Fe1 C54 C50 82.3(4) . .
C53 Fe1 C54 C50 119.4(6) . .
C47 Fe1 C54 C50 -37.9(10) . .
C4 N1 C5 C6' -94.2(9) . .
Pd1 N1 C5 C6' 87.8(9) 2 .
C4 N1 C5 C10 98.9(9) . .
Pd1 N1 C5 C10 -79.1(9) 2 .
C4 N1 C5 C10' 39.8(10) . .
Pd1 N1 C5 C10' -138.1(8) 2 .
C4 N1 C5 C6 -33.0(11) . .
Pd1 N1 C5 C6 149.0(9) 2 .
C6' C5 C6 C7 -75.9(15) . .
N1 C5 C6 C7 -176.4(13) . .
C10 C5 C6 C7 52.6(17) . .
C10' C5 C6 C7 77.7(15) . .
C5 C6 C7 C8 -53(2) . .
C6 C7 C8 C9 55(2) . .
C7 C8 C9 C10 -56(2) . .
C6' C5 C10 C9 12(2) . .
N1 C5 C10 C9 174.9(10) . .
C10' C5 C10 C9 -80.6(13) . .
C6 C5 C10 C9 -52.2(15) . .
C8 C9 C10 C5 54(2) . .
N1 C5 C6' C7' -174.1(11) . .
C10 C5 C6' C7' -11(2) . .
C10' C5 C6' C7' 52.7(16) . .
C6 C5 C6' C7' 79.3(14) . .
C5 C6' C7' C8' -56(2) . .
C6' C7' C8' C9' 58(2) . .
C7' C8' C9' C10' -55(2) . .
C8' C9' C10' C5 52(2) . .
C6' C5 C10' C9' -51.8(17) . .
N1 C5 C10' C9' 175.8(12) . .
C10 C5 C10' C9' 75.6(15) . .
C6 C5 C10' C9' -75.8(14) . .
loop_
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1 PubChem 139106497
