#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:20:01 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060361.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_7060361
loop_
_publ_author_name
'Varmužová, Věra'
'Horký, Filip'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and coordination of a hybrid phosphinoferrocene sulfonamide
 ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3319
_journal_page_last               3327
_journal_paper_doi               10.1039/D1NJ00080B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C32 H34 Cl Fe N2 O2 P Pd S, 0.5(C H Cl3)'
_chemical_formula_sum            'C32.5 H34.5 Cl2.5 Fe N2 O2 P Pd S'
_chemical_formula_weight         799.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.2080(10)
_cell_angle_beta                 101.163(2)
_cell_angle_gamma                100.816(2)
_cell_formula_units_Z            4
_cell_length_a                   10.6520(5)
_cell_length_b                   16.9584(8)
_cell_length_c                   20.2403(9)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.45
_cell_volume                     3260.3(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63690
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.397
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         14991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²+4.7563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13669
_reflns_number_total             14991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00080b2.cif
_cod_data_source_block           vv22
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7060358--7060363.cif.
;
_cod_original_formula_sum        'C32.50 H34.50 Cl2.50 Fe N2 O2 P Pd S'
_cod_database_code               7060361
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.628
_shelx_estimated_absorpt_t_max   0.834
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.50391(2) 0.23575(2) -0.02121(2) 0.01219(4) Uani 1 1 d . . . . .
Cl1 Cl 0.41585(5) 0.18184(3) -0.15135(2) 0.01758(9) Uani 1 1 d . . . . .
Fe1 Fe 0.76842(3) 0.37832(2) -0.11152(2) 0.01367(6) Uani 1 1 d . . . . .
P1 P 0.71149(5) 0.23228(3) -0.02715(3) 0.01276(9) Uani 1 1 d . . . . .
S1 S 0.35603(5) 0.42338(3) -0.17388(3) 0.01667(10) Uani 1 1 d . . . . .
O1 O 0.39776(17) 0.50469(11) -0.11338(9) 0.0305(4) Uani 1 1 d . . . . .
O2 O 0.23114(16) 0.36457(11) -0.18520(10) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.47057(17) 0.37105(11) -0.16948(10) 0.0198(4) Uani 1 1 d . . . . .
H1N H 0.440425 0.317468 -0.167437 0.024 Uiso 1 1 d R U . . .
N2 N 0.31998(17) 0.25917(11) -0.00441(10) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.6020(2) 0.42070(13) -0.12618(11) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.7009(2) 0.46367(13) -0.15078(12) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.691975 0.462694 -0.198687 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8155(2) 0.50830(13) -0.09003(12) 0.0209(4) Uani 1 1 d . . . . .
H3 H 0.896747 0.542470 -0.090407 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7872(2) 0.49288(13) -0.02877(12) 0.0202(4) Uani 1 1 d . . . . .
H4 H 0.846668 0.514579 0.018656 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6546(2) 0.43935(13) -0.05074(11) 0.0179(4) Uani 1 1 d . . . . .
H5 H 0.609479 0.419648 -0.020591 0.021 Uiso 1 1 calc R U . . .
C6 C 0.77667(19) 0.27020(12) -0.09062(10) 0.0138(4) Uani 1 1 d . . . . .
C7 C 0.7166(2) 0.24713(12) -0.16689(11) 0.0156(4) Uani 1 1 d . . . . .
H7 H 0.629337 0.211191 -0.193517 0.019 Uiso 1 1 calc R U . . .
C8 C 0.8102(2) 0.28739(13) -0.19562(11) 0.0186(4) Uani 1 1 d . . . . .
H8 H 0.796187 0.282841 -0.244683 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9283(2) 0.33564(14) -0.13809(12) 0.0190(4) Uani 1 1 d . . . . .
H9 H 1.006637 0.369008 -0.142112 0.023 Uiso 1 1 calc R U . . .
C10 C 0.90876(19) 0.32523(13) -0.07369(11) 0.0165(4) Uani 1 1 d . . . . .
H10 H 0.972061 0.350313 -0.027263 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7301(2) 0.12272(13) -0.05479(11) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.8336(2) 0.10287(14) -0.08389(13) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.898282 0.147538 -0.086845 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8425(3) 0.01789(16) -0.10868(15) 0.0319(5) Uani 1 1 d . . . . .
H13 H 0.913782 0.004565 -0.128081 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7473(3) -0.04730(15) -0.10501(15) 0.0328(6) Uani 1 1 d . . . . .
H14 H 0.753099 -0.105442 -0.122365 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6440(3) -0.02832(15) -0.07624(14) 0.0291(5) Uani 1 1 d . . . . .
H15 H 0.579277 -0.073295 -0.073641 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6348(2) 0.05653(14) -0.05116(12) 0.0231(4) Uani 1 1 d . . . . .
H16 H 0.563615 0.069561 -0.031534 0.028 Uiso 1 1 calc R U . . .
C17 C 0.84120(19) 0.29706(13) 0.05779(11) 0.0164(4) Uani 1 1 d . . . . .
C18 C 0.9438(2) 0.26638(14) 0.08520(12) 0.0203(4) Uani 1 1 d . . . . .
H18 H 0.951177 0.210667 0.058171 0.024 Uiso 1 1 calc R U . . .
C19 C 1.0357(2) 0.31740(16) 0.15228(12) 0.0247(5) Uani 1 1 d . . . . .
H19 H 1.105367 0.296324 0.171023 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0254(2) 0.39875(16) 0.19156(12) 0.0260(5) Uani 1 1 d . . . . .
H20 H 1.087703 0.433219 0.237418 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9242(2) 0.43020(15) 0.16416(12) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.918298 0.486467 0.190846 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8317(2) 0.37925(13) 0.09771(11) 0.0183(4) Uani 1 1 d . . . . .
H22 H 0.761739 0.400384 0.079354 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3543(3) 0.4452(2) -0.25271(15) 0.0407(7) Uani 1 1 d . . . . .
H23A H 0.293235 0.480882 -0.257660 0.061 Uiso 1 1 calc R U . . .
H23B H 0.324622 0.390548 -0.295240 0.061 Uiso 1 1 calc R U . . .
H23C H 0.444000 0.476520 -0.249362 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5430(2) 0.25636(13) 0.08508(11) 0.0180(4) Uani 1 1 d . . . . .
C25 C 0.4549(2) 0.29614(14) 0.11846(12) 0.0215(4) Uani 1 1 d . . . . .
C26 C 0.4641(3) 0.31319(16) 0.19181(13) 0.0310(5) Uani 1 1 d . . . . .
H26 H 0.404399 0.340586 0.213804 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5606(3) 0.29002(17) 0.23256(13) 0.0354(6) Uani 1 1 d . . . . .
H27 H 0.570090 0.304353 0.283094 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6427(3) 0.24611(16) 0.19961(13) 0.0313(6) Uani 1 1 d . . . . .
H28 H 0.705586 0.227621 0.226928 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6334(2) 0.22890(14) 0.12630(12) 0.0227(4) Uani 1 1 d . . . . .
H29 H 0.689431 0.197960 0.103977 0.027 Uiso 1 1 calc R U . . .
C30 C 0.3543(2) 0.32117(14) 0.07283(12) 0.0224(4) Uani 1 1 d . . . . .
H30A H 0.390743 0.381031 0.076350 0.027 Uiso 1 1 calc R U . . .
H30B H 0.273503 0.319215 0.090264 0.027 Uiso 1 1 calc R U . . .
C31 C 0.2569(2) 0.29921(17) -0.05184(13) 0.0296(5) Uani 1 1 d . . . . .
H31A H 0.232731 0.259190 -0.102761 0.044 Uiso 1 1 calc R U . . .
H31B H 0.319389 0.353324 -0.045388 0.044 Uiso 1 1 calc R U . . .
H31C H 0.176785 0.311662 -0.038836 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2263(2) 0.17672(15) -0.01576(14) 0.0288(5) Uani 1 1 d . . . . .
H32A H 0.143633 0.187819 -0.005555 0.043 Uiso 1 1 calc R U . . .
H32B H 0.266086 0.151061 0.017051 0.043 Uiso 1 1 calc R U . . .
H32C H 0.206974 0.136555 -0.066308 0.043 Uiso 1 1 calc R U . . .
Pd2 Pd 0.10041(2) 0.21528(2) 0.42486(2) 0.01310(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15475(5) 0.32297(3) 0.54666(3) 0.02005(10) Uani 1 1 d . . . . .
Fe2 Fe 0.40324(3) 0.16091(2) 0.57148(2) 0.01398(6) Uani 1 1 d . . . . .
P2 P 0.31472(5) 0.22587(3) 0.42586(3) 0.01233(9) Uani 1 1 d . . . . .
S2 S 0.02933(5) 0.14626(4) 0.65645(3) 0.01980(10) Uani 1 1 d . . . . .
O3 O -0.01974(17) 0.05529(12) 0.61190(9) 0.0337(4) Uani 1 1 d . . . . .
O4 O -0.05830(17) 0.20080(14) 0.65510(10) 0.0347(4) Uani 1 1 d . . . . .
N3 N 0.16216(17) 0.18943(12) 0.63660(9) 0.0188(3) Uani 1 1 d . . . . .
H3N H 0.147721 0.229572 0.616347 0.023 Uiso 1 1 d R U . . .
N4 N -0.10641(17) 0.18065(12) 0.42043(10) 0.0181(3) Uani 1 1 d . . . . .
C51 C 0.2385(2) 0.13300(13) 0.60656(11) 0.0168(4) Uani 1 1 d . . . . .
C52 C 0.3489(2) 0.11750(14) 0.64792(11) 0.0206(4) Uani 1 1 d . . . . .
H52 H 0.386407 0.144396 0.699137 0.025 Uiso 1 1 calc R U . . .
C53 C 0.3925(2) 0.05439(15) 0.59853(13) 0.0243(5) Uani 1 1 d . . . . .
H53 H 0.464703 0.031717 0.611033 0.029 Uiso 1 1 calc R U . . .
C54 C 0.3092(2) 0.03105(14) 0.52694(12) 0.0215(4) Uani 1 1 d . . . . .
H54 H 0.316541 -0.009644 0.483529 0.026 Uiso 1 1 calc R U . . .
C55 C 0.2132(2) 0.07923(13) 0.53184(11) 0.0174(4) Uani 1 1 d . . . . .
H55 H 0.144670 0.076149 0.492505 0.021 Uiso 1 1 calc R U . . .
C56 C 0.42716(19) 0.23024(12) 0.50732(11) 0.0149(4) Uani 1 1 d . . . . .
C57 C 0.4468(2) 0.28783(13) 0.58128(11) 0.0175(4) Uani 1 1 d . . . . .
H57 H 0.397284 0.328034 0.597055 0.021 Uiso 1 1 calc R U . . .
C58 C 0.5535(2) 0.27390(14) 0.62651(12) 0.0219(4) Uani 1 1 d . . . . .
H58 H 0.586899 0.303105 0.677812 0.026 Uiso 1 1 calc R U . . .
C59 C 0.6018(2) 0.20890(15) 0.58209(12) 0.0220(4) Uani 1 1 d . . . . .
H59 H 0.673089 0.187537 0.598488 0.026 Uiso 1 1 calc R U . . .
C60 C 0.52454(19) 0.18163(14) 0.50884(11) 0.0179(4) Uani 1 1 d . . . . .
H60 H 0.535239 0.138664 0.467842 0.022 Uiso 1 1 calc R U . . .
C61 C 0.3965(2) 0.32346(13) 0.41472(11) 0.0175(4) Uani 1 1 d . . . . .
C62 C 0.5337(2) 0.35991(14) 0.44214(12) 0.0252(5) Uani 1 1 d . . . . .
H62 H 0.586707 0.333991 0.467382 0.030 Uiso 1 1 calc R U . . .
C63 C 0.5928(3) 0.43446(16) 0.43247(14) 0.0366(6) Uani 1 1 d . . . . .
H63 H 0.686313 0.459061 0.450959 0.044 Uiso 1 1 calc R U . . .
C64 C 0.5162(3) 0.47267(16) 0.39613(15) 0.0407(7) Uani 1 1 d . . . . .
H64 H 0.557052 0.523333 0.389577 0.049 Uiso 1 1 calc R U . . .
C65 C 0.3808(3) 0.43757(16) 0.36943(15) 0.0367(6) Uani 1 1 d . . . . .
H65 H 0.328472 0.464134 0.344541 0.044 Uiso 1 1 calc R U . . .
C66 C 0.3202(3) 0.36325(14) 0.37870(12) 0.0244(5) Uani 1 1 d . . . . .
H66 H 0.226493 0.339540 0.360462 0.029 Uiso 1 1 calc R U . . .
C67 C 0.34405(19) 0.13528(12) 0.35705(10) 0.0139(4) Uani 1 1 d . . . . .
C68 C 0.4379(2) 0.14791(13) 0.31969(11) 0.0173(4) Uani 1 1 d . . . . .
H68 H 0.484744 0.205133 0.327472 0.021 Uiso 1 1 calc R U . . .
C69 C 0.4636(2) 0.07688(14) 0.27082(11) 0.0210(4) Uani 1 1 d . . . . .
H69 H 0.527054 0.085833 0.245037 0.025 Uiso 1 1 calc R U . . .
C70 C 0.3967(2) -0.00652(14) 0.25994(12) 0.0217(4) Uani 1 1 d . . . . .
H70 H 0.415531 -0.054831 0.227428 0.026 Uiso 1 1 calc R U . . .
C71 C 0.3019(2) -0.01970(14) 0.29653(12) 0.0213(4) Uani 1 1 d . . . . .
H71 H 0.255687 -0.077071 0.288692 0.026 Uiso 1 1 calc R U . . .
C72 C 0.2744(2) 0.05079(13) 0.34462(11) 0.0171(4) Uani 1 1 d . . . . .
H72 H 0.208516 0.041549 0.368939 0.021 Uiso 1 1 calc R U . . .
C73 C 0.0887(2) 0.15530(16) 0.74614(11) 0.0254(5) Uani 1 1 d . . . . .
H73A H 0.124606 0.216724 0.778046 0.038 Uiso 1 1 calc R U . . .
H73B H 0.159085 0.125714 0.749130 0.038 Uiso 1 1 calc R U . . .
H73C H 0.015854 0.128543 0.761539 0.038 Uiso 1 1 calc R U . . .
C74 C 0.0259(2) 0.14884(13) 0.31710(11) 0.0175(4) Uani 1 1 d . . . . .
C75 C -0.1064(2) 0.09875(14) 0.29776(12) 0.0208(4) Uani 1 1 d . . . . .
C76 C -0.1831(2) 0.05946(15) 0.22538(13) 0.0265(5) Uani 1 1 d . . . . .
H76 H -0.271032 0.023930 0.213317 0.032 Uiso 1 1 calc R U . . .
C77 C -0.1302(3) 0.07258(16) 0.17108(12) 0.0291(5) Uani 1 1 d . . . . .
H77 H -0.182104 0.046690 0.121733 0.035 Uiso 1 1 calc R U . . .
C78 C -0.0019(2) 0.12345(15) 0.18925(12) 0.0256(5) Uani 1 1 d . . . . .
H78 H 0.033281 0.133748 0.152219 0.031 Uiso 1 1 calc R U . . .
C79 C 0.0774(2) 0.16010(14) 0.26131(11) 0.0197(4) Uani 1 1 d . . . . .
H79 H 0.166805 0.192870 0.272416 0.024 Uiso 1 1 calc R U . . .
C80 C -0.1612(2) 0.09382(14) 0.35950(12) 0.0224(4) Uani 1 1 d . . . . .
H80A H -0.259476 0.078940 0.344115 0.027 Uiso 1 1 calc R U . . .
H80B H -0.134511 0.048590 0.375348 0.027 Uiso 1 1 calc R U . . .
C81 C -0.1308(2) 0.17232(17) 0.48749(13) 0.0262(5) Uani 1 1 d . . . . .
H81A H -0.095608 0.229001 0.527791 0.039 Uiso 1 1 calc R U . . .
H81B H -0.086319 0.130943 0.498998 0.039 Uiso 1 1 calc R U . . .
H81C H -0.226598 0.151474 0.480199 0.039 Uiso 1 1 calc R U . . .
C82 C -0.1720(2) 0.24439(16) 0.40421(13) 0.0261(5) Uani 1 1 d . . . . .
H82A H -0.267250 0.225637 0.399412 0.039 Uiso 1 1 calc R U . . .
H82B H -0.159423 0.248391 0.358603 0.039 Uiso 1 1 calc R U . . .
H82C H -0.132737 0.301331 0.443888 0.039 Uiso 1 1 calc R U . . .
Cl3S Cl -0.14198(7) 0.44146(5) 0.33128(4) 0.04059(15) Uani 1 1 d . . . . .
C1S C -0.0119(4) 0.5123(3) 0.4005(3) 0.0358(10) Uani 0.7063(15) 1 d . . P A 1
H1S H -0.046124 0.551253 0.437448 0.043 Uiso 0.7063(15) 1 d R U P A 1
Cl1S Cl 0.09499(16) 0.57716(8) 0.37150(10) 0.0715(5) Uani 0.7063(15) 1 d . . P
A 1
Cl2S Cl 0.07509(13) 0.45218(9) 0.44099(8) 0.0693(4) Uani 0.7063(15) 1 d . . P A
1
C1D C 0.0077(12) 0.5408(8) 0.3878(8) 0.0358(10) Uani 0.2937(15) 1 d . . P A 2
H1D H -0.018957 0.577906 0.429513 0.043 Uiso 0.2937(15) 1 calc R U P A 2
Cl1D Cl 0.0477(4) 0.6027(2) 0.3380(3) 0.0715(5) Uani 0.2937(15) 1 d . . P A 2
Cl2D Cl 0.1395(3) 0.5060(2) 0.42429(19) 0.0693(4) Uani 0.2937(15) 1 d . . P A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
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
C24 Pd1 N2 81.68(8) . . ?
C24 Pd1 P1 94.51(6) . . ?
N2 Pd1 P1 171.25(5) . . ?
C24 Pd1 Cl1 166.24(6) . . ?
N2 Pd1 Cl1 91.98(5) . . ?
P1 Pd1 Cl1 93.351(18) . . ?
C6 Fe1 C10 41.57(8) . . ?
C6 Fe1 C1 124.64(8) . . ?
C10 Fe1 C1 161.75(8) . . ?
C6 Fe1 C7 41.45(8) . . ?
C10 Fe1 C7 69.09(8) . . ?
C1 Fe1 C7 108.49(8) . . ?
C6 Fe1 C3 155.69(8) . . ?
C10 Fe1 C3 119.74(8) . . ?
C1 Fe1 C3 68.56(8) . . ?
C7 Fe1 C3 161.09(9) . . ?
C6 Fe1 C2 161.91(8) . . ?
C10 Fe1 C2 155.29(8) . . ?
C1 Fe1 C2 40.99(8) . . ?
C7 Fe1 C2 124.66(8) . . ?
C3 Fe1 C2 40.88(8) . . ?
C6 Fe1 C4 120.43(8) . . ?
C10 Fe1 C4 106.50(8) . . ?
C1 Fe1 C4 68.34(8) . . ?
C7 Fe1 C4 157.24(9) . . ?
C3 Fe1 C4 40.70(9) . . ?
C2 Fe1 C4 68.72(9) . . ?
C6 Fe1 C5 107.26(8) . . ?
C10 Fe1 C5 124.29(8) . . ?
C1 Fe1 C5 40.61(8) . . ?
C7 Fe1 C5 122.40(8) . . ?
C3 Fe1 C5 68.36(8) . . ?
C2 Fe1 C5 68.72(8) . . ?
C4 Fe1 C5 40.48(8) . . ?
C6 Fe1 C9 69.12(8) . . ?
C10 Fe1 C9 40.48(8) . . ?
C1 Fe1 C9 156.93(9) . . ?
C7 Fe1 C9 68.32(8) . . ?
C3 Fe1 C9 106.65(9) . . ?
C2 Fe1 C9 120.64(8) . . ?
C4 Fe1 C9 123.64(9) . . ?
C5 Fe1 C9 160.56(8) . . ?
C6 Fe1 C8 69.00(8) . . ?
C10 Fe1 C8 68.19(8) . . ?
C1 Fe1 C8 122.49(8) . . ?
C7 Fe1 C8 40.50(8) . . ?
C3 Fe1 C8 124.10(9) . . ?
C2 Fe1 C8 107.74(9) . . ?
C4 Fe1 C8 160.38(9) . . ?
C5 Fe1 C8 157.97(8) . . ?
C9 Fe1 C8 40.24(8) . . ?
C6 P1 C11 101.64(9) . . ?
C6 P1 C17 101.16(9) . . ?
C11 P1 C17 106.65(9) . . ?
C6 P1 Pd1 118.83(6) . . ?
C11 P1 Pd1 112.26(7) . . ?
C17 P1 Pd1 114.69(7) . . ?
O1 S1 O2 118.55(11) . . ?
O1 S1 N1 109.73(10) . . ?
O2 S1 N1 107.62(10) . . ?
O1 S1 C23 107.69(14) . . ?
O2 S1 C23 108.55(13) . . ?
N1 S1 C23 103.70(12) . . ?
C1 N1 S1 117.42(14) . . ?
C1 N1 H1N 116.9 . . ?
S1 N1 H1N 113.6 . . ?
C32 N2 C31 109.08(19) . . ?
C32 N2 C30 110.81(17) . . ?
C31 N2 C30 108.24(17) . . ?
C32 N2 Pd1 109.37(13) . . ?
C31 N2 Pd1 114.06(14) . . ?
C30 N2 Pd1 105.23(12) . . ?
C5 C1 N1 126.02(19) . . ?
C5 C1 C2 108.61(18) . . ?
N1 C1 C2 125.31(19) . . ?
C5 C1 Fe1 70.62(11) . . ?
N1 C1 Fe1 127.94(14) . . ?
C2 C1 Fe1 69.57(12) . . ?
C3 C2 C1 107.25(19) . . ?
C3 C2 Fe1 69.55(12) . . ?
C1 C2 Fe1 69.44(11) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.32(19) . . ?
C4 C3 Fe1 69.96(12) . . ?
C2 C3 Fe1 69.57(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 108.29(19) . . ?
C3 C4 Fe1 69.34(12) . . ?
C5 C4 Fe1 70.33(11) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 107.52(18) . . ?
C4 C5 Fe1 69.19(12) . . ?
C1 C5 Fe1 68.77(11) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 127.4 . . ?
C7 C6 C10 106.77(17) . . ?
C7 C6 P1 128.64(15) . . ?
C10 C6 P1 124.37(15) . . ?
C7 C6 Fe1 69.86(11) . . ?
C10 C6 Fe1 69.60(11) . . ?
P1 C6 Fe1 129.57(10) . . ?
C8 C7 C6 108.34(17) . . ?
C8 C7 Fe1 70.91(11) . . ?
C6 C7 Fe1 68.69(11) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 108.22(18) . . ?
C9 C8 Fe1 69.69(12) . . ?
C7 C8 Fe1 68.59(11) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 127.4 . . ?
C10 C9 C8 108.18(18) . . ?
C10 C9 Fe1 68.58(11) . . ?
C8 C9 Fe1 70.07(11) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 127.0 . . ?
C9 C10 C6 108.49(17) . . ?
C9 C10 Fe1 70.94(12) . . ?
C6 C10 Fe1 68.83(11) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C16 119.51(19) . . ?
C12 C11 P1 120.69(16) . . ?
C16 C11 P1 119.66(16) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.55(19) . . ?
C18 C17 P1 122.91(16) . . ?
C22 C17 P1 117.47(15) . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.72(19) . . ?
C29 C24 Pd1 129.18(17) . . ?
C25 C24 Pd1 112.71(15) . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 C30 121.7(2) . . ?
C24 C25 C30 117.29(18) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.2(2) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C25 C30 N2 108.69(17) . . ?
C25 C30 H30A 110.0 . . ?
N2 C30 H30A 110.0 . . ?
C25 C30 H30B 110.0 . . ?
N2 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C74 Pd2 N4 81.29(8) . . ?
C74 Pd2 P2 95.64(6) . . ?
N4 Pd2 P2 169.49(5) . . ?
C74 Pd2 Cl2 163.51(6) . . ?
N4 Pd2 Cl2 91.75(5) . . ?
P2 Pd2 Cl2 93.713(18) . . ?
C56 Fe2 C60 41.45(8) . . ?
C56 Fe2 C53 155.59(9) . . ?
C60 Fe2 C53 118.89(9) . . ?
C56 Fe2 C54 121.01(8) . . ?
C60 Fe2 C54 106.16(9) . . ?
C53 Fe2 C54 40.87(9) . . ?
C56 Fe2 C57 41.31(8) . . ?
C60 Fe2 C57 69.07(8) . . ?
C53 Fe2 C57 160.46(9) . . ?
C54 Fe2 C57 158.07(9) . . ?
C56 Fe2 C51 126.24(8) . . ?
C60 Fe2 C51 162.79(8) . . ?
C53 Fe2 C51 68.31(9) . . ?
C54 Fe2 C51 68.27(8) . . ?
C57 Fe2 C51 109.65(8) . . ?
C56 Fe2 C52 162.83(8) . . ?
C60 Fe2 C52 154.25(9) . . ?
C53 Fe2 C52 40.67(9) . . ?
C54 Fe2 C52 68.60(9) . . ?
C57 Fe2 C52 125.05(9) . . ?
C51 Fe2 C52 40.68(8) . . ?
C56 Fe2 C58 68.96(8) . . ?
C60 Fe2 C58 68.39(9) . . ?
C53 Fe2 C58 122.85(9) . . ?
C54 Fe2 C58 159.36(9) . . ?
C57 Fe2 C58 40.57(8) . . ?
C51 Fe2 C58 122.55(9) . . ?
C52 Fe2 C58 107.17(9) . . ?
C56 Fe2 C59 69.11(8) . . ?
C60 Fe2 C59 40.59(8) . . ?
C53 Fe2 C59 105.12(9) . . ?
C54 Fe2 C59 122.60(9) . . ?
C57 Fe2 C59 68.52(9) . . ?
C51 Fe2 C59 156.20(8) . . ?
C52 Fe2 C59 119.53(9) . . ?
C58 Fe2 C59 40.48(9) . . ?
C56 Fe2 C55 108.61(8) . . ?
C60 Fe2 C55 124.78(8) . . ?
C53 Fe2 C55 68.44(9) . . ?
C54 Fe2 C55 40.53(9) . . ?
C57 Fe2 C55 123.56(8) . . ?
C51 Fe2 C55 40.60(8) . . ?
C52 Fe2 C55 68.52(8) . . ?
C58 Fe2 C55 158.58(9) . . ?
C59 Fe2 C55 160.26(9) . . ?
C56 P2 C61 102.37(9) . . ?
C56 P2 C67 100.53(9) . . ?
C61 P2 C67 105.82(9) . . ?
C56 P2 Pd2 117.41(6) . . ?
C61 P2 Pd2 113.56(7) . . ?
C67 P2 Pd2 115.38(6) . . ?
O4 S2 O3 118.98(12) . . ?
O4 S2 N3 106.85(10) . . ?
O3 S2 N3 109.85(10) . . ?
O4 S2 C73 108.63(11) . . ?
O3 S2 C73 107.25(12) . . ?
N3 S2 C73 104.33(10) . . ?
C51 N3 S2 117.39(14) . . ?
C51 N3 H3N 117.2 . . ?
S2 N3 H3N 112.1 . . ?
C81 N4 C82 109.05(17) . . ?
C81 N4 C80 108.78(17) . . ?
C82 N4 C80 110.60(17) . . ?
C81 N4 Pd2 113.79(13) . . ?
C82 N4 Pd2 110.63(14) . . ?
C80 N4 Pd2 103.88(12) . . ?
C52 C51 C55 108.57(18) . . ?
C52 C51 N3 124.91(18) . . ?
C55 C51 N3 126.41(18) . . ?
C52 C51 Fe2 69.74(12) . . ?
C55 C51 Fe2 70.15(11) . . ?
N3 C51 Fe2 128.82(14) . . ?
C53 C52 C51 107.53(18) . . ?
C53 C52 Fe2 69.35(12) . . ?
C51 C52 Fe2 69.58(11) . . ?
C53 C52 H52 126.2 . . ?
C51 C52 H52 126.2 . . ?
Fe2 C52 H52 126.4 . . ?
C52 C53 C54 108.18(19) . . ?
C52 C53 Fe2 69.98(12) . . ?
C54 C53 Fe2 69.65(12) . . ?
C52 C53 H53 125.9 . . ?
C54 C53 H53 125.9 . . ?
Fe2 C53 H53 126.0 . . ?
C55 C54 C53 108.19(19) . . ?
C55 C54 Fe2 70.34(12) . . ?
C53 C54 Fe2 69.48(13) . . ?
C55 C54 H54 125.9 . . ?
C53 C54 H54 125.9 . . ?
Fe2 C54 H54 125.8 . . ?
C54 C55 C51 107.52(18) . . ?
C54 C55 Fe2 69.13(12) . . ?
C51 C55 Fe2 69.24(11) . . ?
C54 C55 H55 126.2 . . ?
C51 C55 H55 126.2 . . ?
Fe2 C55 H55 126.9 . . ?
C57 C56 C60 106.91(17) . . ?
C57 C56 P2 127.49(15) . . ?
C60 C56 P2 125.33(15) . . ?
C57 C56 Fe2 69.72(12) . . ?
C60 C56 Fe2 69.31(11) . . ?
P2 C56 Fe2 130.62(10) . . ?
C58 C57 C56 108.03(18) . . ?
C58 C57 Fe2 70.01(12) . . ?
C56 C57 Fe2 68.97(11) . . ?
C58 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
Fe2 C57 H57 126.6 . . ?
C57 C58 C59 108.66(19) . . ?
C57 C58 Fe2 69.42(12) . . ?
C59 C58 Fe2 69.92(12) . . ?
C57 C58 H58 125.7 . . ?
C59 C58 H58 125.7 . . ?
Fe2 C58 H58 126.6 . . ?
C60 C59 C58 107.92(19) . . ?
C60 C59 Fe2 68.89(11) . . ?
C58 C59 Fe2 69.59(12) . . ?
C60 C59 H59 126.0 . . ?
C58 C59 H59 126.0 . . ?
Fe2 C59 H59 127.0 . . ?
C59 C60 C56 108.48(18) . . ?
C59 C60 Fe2 70.52(12) . . ?
C56 C60 Fe2 69.25(11) . . ?
C59 C60 H60 125.8 . . ?
C56 C60 H60 125.8 . . ?
Fe2 C60 H60 126.1 . . ?
C62 C61 C66 119.1(2) . . ?
C62 C61 P2 121.50(17) . . ?
C66 C61 P2 119.36(17) . . ?
C63 C62 C61 119.9(2) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.3(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 120.2(2) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.3(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 120.2(2) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C68 C67 C72 119.49(18) . . ?
C68 C67 P2 121.90(15) . . ?
C72 C67 P2 118.53(15) . . ?
C67 C68 C69 120.29(19) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.04(19) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.3(2) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C67 119.83(19) . . ?
C71 C72 H72 120.1 . . ?
C67 C72 H72 120.1 . . ?
S2 C73 H73A 109.5 . . ?
S2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
S2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 117.65(19) . . ?
C79 C74 Pd2 128.13(16) . . ?
C75 C74 Pd2 112.78(15) . . ?
C76 C75 C74 121.5(2) . . ?
C76 C75 C80 122.4(2) . . ?
C74 C75 C80 116.02(19) . . ?
C77 C76 C75 119.6(2) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C78 C77 C76 119.6(2) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 121.1(2) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
C74 C79 C78 120.4(2) . . ?
C74 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
N4 C80 C75 107.55(17) . . ?
N4 C80 H80A 110.2 . . ?
C75 C80 H80A 110.2 . . ?
N4 C80 H80B 110.2 . . ?
C75 C80 H80B 110.2 . . ?
H80A C80 H80B 108.5 . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N4 C82 H82A 109.5 . . ?
N4 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N4 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Cl3S C1S Cl1S 112.0(3) . . ?
Cl3S C1S Cl2S 108.2(2) . . ?
Cl1S C1S Cl2S 110.4(3) . . ?
Cl3S C1S H1S 108.9 . . ?
Cl1S C1S H1S 108.0 . . ?
Cl2S C1S H1S 109.2 . . ?
Cl1D C1D Cl2D 114.0(7) . . ?
Cl1D C1D Cl3S 111.6(7) . . ?
Cl2D C1D Cl3S 109.0(6) . . ?
Cl1D C1D H1D 107.3 . . ?
Cl2D C1D H1D 107.3 . . ?
Cl3S C1D H1D 107.3 . . ?
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 C24 2.007(2) . ?
Pd1 N2 2.1385(17) . ?
Pd1 P1 2.2481(5) . ?
Pd1 Cl1 2.4064(5) . ?
Fe1 C6 2.0261(19) . ?
Fe1 C10 2.036(2) . ?
Fe1 C1 2.040(2) . ?
Fe1 C7 2.0418(19) . ?
Fe1 C3 2.042(2) . ?
Fe1 C2 2.042(2) . ?
Fe1 C4 2.050(2) . ?
Fe1 C5 2.065(2) . ?
Fe1 C9 2.068(2) . ?
Fe1 C8 2.073(2) . ?
P1 C6 1.808(2) . ?
P1 C11 1.817(2) . ?
P1 C17 1.827(2) . ?
S1 O1 1.4306(17) . ?
S1 O2 1.4319(17) . ?
S1 N1 1.6432(17) . ?
S1 C23 1.750(3) . ?
N1 C1 1.426(3) . ?
N1 H1N 0.9224 . ?
N2 C32 1.476(3) . ?
N2 C31 1.478(3) . ?
N2 C30 1.495(3) . ?
C1 C5 1.425(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(3) . ?
C6 C10 1.442(3) . ?
C7 C8 1.424(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C16 1.397(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.397(3) . ?
C24 C25 1.405(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.493(3) . ?
C26 C27 1.388(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Pd2 C74 2.009(2) . ?
Pd2 N4 2.1470(17) . ?
Pd2 P2 2.2517(5) . ?
Pd2 Cl2 2.4158(5) . ?
Fe2 C56 2.038(2) . ?
Fe2 C60 2.039(2) . ?
Fe2 C53 2.043(2) . ?
Fe2 C54 2.045(2) . ?
Fe2 C57 2.048(2) . ?
Fe2 C51 2.049(2) . ?
Fe2 C52 2.051(2) . ?
Fe2 C58 2.056(2) . ?
Fe2 C59 2.061(2) . ?
Fe2 C55 2.061(2) . ?
P2 C56 1.811(2) . ?
P2 C61 1.825(2) . ?
P2 C67 1.827(2) . ?
S2 O4 1.4346(18) . ?
S2 O3 1.4374(18) . ?
S2 N3 1.6506(18) . ?
S2 C73 1.748(2) . ?
N3 C51 1.431(3) . ?
N3 H3N 0.9239 . ?
N4 C81 1.476(3) . ?
N4 C82 1.481(3) . ?
N4 C80 1.494(3) . ?
C51 C52 1.425(3) . ?
C51 C55 1.426(3) . ?
C52 C53 1.423(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.427(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.422(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.442(3) . ?
C56 C60 1.443(3) . ?
C57 C58 1.423(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.424(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.422(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.395(3) . ?
C61 C66 1.396(3) . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.392(3) . ?
C67 C72 1.399(3) . ?
C68 C69 1.396(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.398(3) . ?
C74 C75 1.407(3) . ?
C75 C76 1.396(3) . ?
C75 C80 1.497(3) . ?
C76 C77 1.389(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.379(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.399(3) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
Cl3S C1S 1.686(5) . ?
Cl3S C1D 1.925(12) . ?
C1S Cl1S 1.751(5) . ?
C1S Cl2S 1.783(5) . ?
C1S H1S 1.0000 . ?
C1D Cl1D 1.731(13) . ?
C1D Cl2D 1.749(13) . ?
C1D H1D 1.0000 . ?
