#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/78/4107823.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_4107823
loop_
_publ_author_name
'Kazuyuki Takahashi'
'Heng-Bo Cui'
'Yoshinori Okano'
'Hayao Kobayashi'
'Hatsumi Mori'
'Hiroyuki Tajima'
'Yasuaki Einaga'
'Osamu Sato'
_publ_contact_author_email       ktaka@issp.u-tokyo.ac.jp
_publ_contact_author_fax         +81-4-7136-3410
_publ_contact_author_name        'Kazuyuki Takahashi'
_publ_contact_author_phone       +81-4-7136-3410
_publ_section_title
;
 Evidence of the Chemical Uniaxial Strain Effect on Electrical
 Conductivity in the Spin-Crossover Conducting Molecular System:
 [FeIII(qnal)2][Pd(dmit)2]5.Acetone
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6688
_journal_page_last               6689
_journal_paper_doi               10.1021/ja801585r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C73 H32 Fe N4 O3 Pd5 S50 '
_chemical_formula_sum            'C73 H32 Fe N4 O3 Pd5 S50'
_chemical_formula_weight         3203.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-02-29
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                96.675(6)
_cell_angle_beta                 96.970(6)
_cell_angle_gamma                105.531(6)
_cell_formula_units_Z            2
_cell_length_a                   13.780(4)
_cell_length_b                   15.634(4)
_cell_length_c                   24.966(5)
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5081(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55917
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3156.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         11199
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                11005
_reflns_number_total             22747
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja801585r-file001.cif
_cod_data_source_block           '__[Fe(qnal)2][Pd(dmit)2]5_Acetone_293K'
_cod_original_formula_sum        'C73 H32 Fe N4 O3 Pd5 S50 '
_cod_database_code               4107823
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd(1) Pd 0.64458(5) 0.48733(4) 0.07609(3) 0.02689(18) Uani 1.00 1 d .
Pd(2) Pd 0.81091(5) 0.40495(4) 0.08528(3) 0.02987(19) Uani 1.00 1 d .
Pd(3) Pd 0.00404(5) 0.24428(4) 0.01408(3) 0.03069(19) Uani 1.00 1 d .
Pd(4) Pd 0.21902(6) 0.16230(5) 0.02349(3) 0.0382(2) Uani 1.00 1 d .
Pd(5) Pd 0.40810(5) 0.08171(4) 0.03191(3) 0.03005(19) Uani 1.00 1 d .
Fe(1) Fe 0.26460(9) -0.00474(8) 0.53609(5) 0.0336(3) Uani 1.00 1 d .
S(1) S 0.5433(2) 0.36841(17) -0.21687(10) 0.0497(7) Uani 1.00 1 d .
S(2) S 0.64682(18) 0.49452(15) -0.11671(9) 0.0382(6) Uani 1.00 1 d .
S(3) S 0.49898(18) 0.32825(15) -0.10692(10) 0.0383(6) Uani 1.00 1 d .
S(4) S 0.69811(17) 0.55444(14) 0.00343(9) 0.0307(6) Uani 1.00 1 d .
S(5) S 0.53680(17) 0.36693(14) 0.01548(9) 0.0325(6) Uani 1.00 1 d .
S(6) S 0.74234(18) 0.61521(14) 0.13412(9) 0.0336(6) Uani 1.00 1 d .
S(7) S 0.58069(18) 0.42921(15) 0.15023(9) 0.0371(6) Uani 1.00 1 d .
S(8) S 0.7614(2) 0.67326(17) 0.25378(10) 0.0488(7) Uani 1.00 1 d .
S(9) S 0.6223(2) 0.50596(18) 0.26960(10) 0.0514(8) Uani 1.00 1 d .
S(10) S 0.7284(2) 0.6456(2) 0.36581(12) 0.0803(11) Uani 1.00 1 d .
S(11) S 0.7586(2) 0.2779(2) -0.20504(11) 0.0603(9) Uani 1.00 1 d .
S(12) S 0.85579(19) 0.40312(16) -0.10309(10) 0.0443(7) Uani 1.00 1 d .
S(13) S 0.70796(19) 0.23481(16) -0.09685(10) 0.0457(7) Uani 1.00 1 d .
S(14) S 0.88067(17) 0.46866(15) 0.01576(9) 0.0358(6) Uani 1.00 1 d .
S(15) S 0.72096(18) 0.27869(14) 0.02420(10) 0.0373(6) Uani 1.00 1 d .
S(16) S 0.91477(17) 0.52642(15) 0.14641(10) 0.0375(6) Uani 1.00 1 d .
S(17) S 0.75604(18) 0.33587(15) 0.15709(10) 0.0386(6) Uani 1.00 1 d .
S(18) S 0.9541(2) 0.56109(18) 0.26819(11) 0.0561(8) Uani 1.00 1 d .
S(19) S 0.8147(2) 0.39042(18) 0.27753(10) 0.0537(8) Uani 1.00 1 d .
S(20) S 0.9187(3) 0.5195(2) 0.37791(12) 0.0892(12) Uani 1.00 1 d .
S(21) S -0.1036(2) 0.1033(2) -0.27777(10) 0.0563(8) Uani 1.00 1 d .
S(22) S 0.01059(17) 0.23389(15) -0.18040(10) 0.0384(6) Uani 1.00 1 d .
S(23) S -0.14853(18) 0.07799(15) -0.16656(10) 0.0390(6) Uani 1.00 1 d .
S(24) S 0.06511(17) 0.30177(14) -0.05954(9) 0.0329(6) Uani 1.00 1 d .
S(25) S -0.10508(18) 0.12269(15) -0.04376(9) 0.0363(6) Uani 1.00 1 d .
S(26) S 0.10680(18) 0.37008(15) 0.07046(10) 0.0382(6) Uani 1.00 1 d .
S(27) S -0.06041(18) 0.18963(15) 0.08813(10) 0.0394(6) Uani 1.00 1 d .
S(28) S 0.13567(19) 0.42629(16) 0.19174(10) 0.0428(7) Uani 1.00 1 d .
S(29) S -0.01423(19) 0.26652(15) 0.20758(10) 0.0419(7) Uani 1.00 1 d .
S(30) S 0.1029(2) 0.40048(18) 0.30444(10) 0.0552(8) Uani 1.00 1 d .
S(31) S 0.1256(2) 0.0405(2) -0.26935(11) 0.0636(9) Uani 1.00 1 d .
S(32) S 0.24097(19) 0.16146(16) -0.16830(10) 0.0405(7) Uani 1.00 1 d .
S(33) S 0.07676(19) 0.00528(16) -0.15997(10) 0.0424(7) Uani 1.00 1 d .
S(34) S 0.28544(19) 0.22443(14) -0.04820(9) 0.0384(6) Uani 1.00 1 d .
S(35) S 0.11096(19) 0.04297(15) -0.03774(10) 0.0391(6) Uani 1.00 1 d .
S(36) S 0.3229(2) 0.28441(15) 0.08380(10) 0.0422(7) Uani 1.00 1 d .
S(37) S 0.1491(2) 0.10338(16) 0.09536(10) 0.0437(7) Uani 1.00 1 d .
S(38) S 0.3492(2) 0.32878(19) 0.20538(11) 0.0565(8) Uani 1.00 1 d .
S(39) S 0.1920(2) 0.1684(2) 0.21471(11) 0.0577(9) Uani 1.00 1 d .
S(40) S 0.3047(2) 0.2924(3) 0.31515(13) 0.0973(13) Uani 1.00 1 d .
S(41) S 0.3243(2) -0.0609(2) -0.25921(11) 0.0627(9) Uani 1.00 1 d .
S(42) S 0.44208(19) 0.06592(16) -0.15953(10) 0.0417(7) Uani 1.00 1 d .
S(43) S 0.28220(19) -0.09166(16) -0.14876(10) 0.0457(7) Uani 1.00 1 d .
S(44) S 0.47984(18) 0.13747(15) -0.04005(10) 0.0375(6) Uani 1.00 1 d .
S(45) S 0.30575(18) -0.04190(14) -0.02717(10) 0.0365(6) Uani 1.00 1 d .
S(46) S 0.51661(18) 0.20080(14) 0.09258(9) 0.0355(6) Uani 1.00 1 d .
S(47) S 0.34645(17) 0.01782(14) 0.10387(9) 0.0342(6) Uani 1.00 1 d .
S(48) S 0.55740(19) 0.23651(16) 0.21520(10) 0.0423(7) Uani 1.00 1 d .
S(49) S 0.40290(19) 0.07516(17) 0.22472(10) 0.0446(7) Uani 1.00 1 d .
S(50) S 0.5181(2) 0.2017(2) 0.32494(11) 0.0629(9) Uani 1.00 1 d .
O(1) O 0.3004(4) 0.1017(3) 0.5036(2) 0.045(2) Uani 1.00 1 d .
O(2) O 0.2083(4) -0.0860(4) 0.4689(2) 0.0450(19) Uani 1.00 1 d .
O(3) O 0.5776(8) 0.2825(6) 0.4463(3) 0.109(3) Uani 1.00 1 d .
N(1) N 0.1340(5) 0.0318(4) 0.5529(2) 0.032(2) Uani 1.00 1 d .
N(2) N 0.1970(5) -0.1034(4) 0.5830(2) 0.035(2) Uani 1.00 1 d .
N(3) N 0.3940(4) -0.0516(4) 0.5355(2) 0.0305(19) Uani 1.00 1 d .
N(4) N 0.3592(5) 0.0658(4) 0.6107(2) 0.037(2) Uani 1.00 1 d .
C(1) C 0.2599(7) 0.1666(6) 0.4959(3) 0.043(2) Uani 1.00 1 d .
C(2) C 0.3116(7) 0.2350(6) 0.4682(3) 0.049(3) Uani 1.00 1 d .
C(3) C 0.2729(8) 0.3022(6) 0.4567(4) 0.062(3) Uani 1.00 1 d .
C(4) C 0.1798(8) 0.3104(6) 0.4726(4) 0.055(3) Uani 1.00 1 d .
C(5) C 0.1391(10) 0.3795(7) 0.4582(4) 0.070(4) Uani 1.00 1 d .
C(6) C 0.0501(11) 0.3865(7) 0.4738(4) 0.074(4) Uani 1.00 1 d .
C(7) C -0.0037(9) 0.3229(7) 0.5014(4) 0.066(4) Uani 1.00 1 d .
C(8) C 0.0321(7) 0.2540(6) 0.5157(3) 0.052(3) Uani 1.00 1 d .
C(9) C 0.1257(7) 0.2446(5) 0.5012(3) 0.043(2) Uani 1.00 1 d .
C(10) C 0.1674(7) 0.1712(5) 0.5134(3) 0.040(2) Uani 1.00 1 d .
C(11) C 0.1127(6) 0.1039(5) 0.5410(3) 0.039(2) Uani 1.00 1 d .
C(12) C 0.0686(6) -0.0275(6) 0.5821(3) 0.036(2) Uani 1.00 1 d .
C(13) C -0.0241(6) -0.0225(6) 0.5936(3) 0.044(2) Uani 1.00 1 d .
C(14) C -0.0798(7) -0.0856(6) 0.6230(4) 0.052(3) Uani 1.00 1 d .
C(15) C -0.0453(7) -0.1529(6) 0.6385(3) 0.049(3) Uani 1.00 1 d .
C(16) C 0.0493(6) -0.1619(5) 0.6259(3) 0.039(2) Uani 1.00 1 d .
C(17) C 0.1055(6) -0.0978(5) 0.5978(3) 0.032(2) Uani 1.00 1 d .
C(18) C 0.0930(8) -0.2287(6) 0.6409(3) 0.055(3) Uani 1.00 1 d .
C(19) C 0.1844(8) -0.2322(6) 0.6269(3) 0.052(3) Uani 1.00 1 d .
C(20) C 0.2327(7) -0.1682(6) 0.5981(3) 0.045(3) Uani 1.00 1 d .
C(21) C 0.2361(6) -0.1489(5) 0.4411(3) 0.038(2) Uani 1.00 1 d .
C(22) C 0.1644(7) -0.2019(6) 0.3950(3) 0.050(3) Uani 1.00 1 d .
C(23) C 0.1878(8) -0.2682(7) 0.3648(4) 0.065(3) Uani 1.00 1 d .
C(24) C 0.2807(8) -0.2885(6) 0.3755(4) 0.054(3) Uani 1.00 1 d .
C(25) C 0.3027(10) -0.3592(7) 0.3427(4) 0.073(4) Uani 1.00 1 d .
C(26) C 0.3919(12) -0.3784(8) 0.3543(5) 0.083(4) Uani 1.00 1 d .
C(27) C 0.4663(9) -0.3264(7) 0.3963(4) 0.068(4) Uani 1.00 1 d .
C(28) C 0.4478(8) -0.2570(6) 0.4281(4) 0.056(3) Uani 1.00 1 d .
C(29) C 0.3553(7) -0.2361(5) 0.4199(3) 0.042(2) Uani 1.00 1 d .
C(30) C 0.3304(6) -0.1646(5) 0.4539(3) 0.033(2) Uani 1.00 1 d .
C(31) C 0.4021(6) -0.1158(5) 0.5002(3) 0.035(2) Uani 1.00 1 d .
C(32) C 0.4728(5) -0.0124(5) 0.5817(3) 0.031(2) Uani 1.00 1 d .
C(33) C 0.5657(6) -0.0308(5) 0.5900(3) 0.035(2) Uani 1.00 1 d .
C(34) C 0.6356(6) 0.0109(6) 0.6372(3) 0.044(2) Uani 1.00 1 d .
C(35) C 0.6177(7) 0.0715(6) 0.6746(3) 0.044(2) Uani 1.00 1 d .
C(36) C 0.5228(6) 0.0924(5) 0.6675(3) 0.034(2) Uani 1.00 1 d .
C(37) C 0.4515(6) 0.0498(5) 0.6207(3) 0.031(2) Uani 1.00 1 d .
C(38) C 0.4959(7) 0.1546(5) 0.7045(3) 0.047(2) Uani 1.00 1 d .
C(39) C 0.4037(7) 0.1691(6) 0.6946(4) 0.053(3) Uani 1.00 1 d .
C(40) C 0.3358(7) 0.1236(5) 0.6469(4) 0.049(3) Uani 1.00 1 d .
C(41) C 0.5611(6) 0.3937(6) -0.1510(3) 0.038(2) Uani 1.00 1 d .
C(42) C 0.6318(6) 0.4769(5) -0.0503(3) 0.032(2) Uani 1.00 1 d .
C(43) C 0.5630(6) 0.3998(5) -0.0460(3) 0.035(2) Uani 1.00 1 d .
C(44) C 0.7091(6) 0.5932(5) 0.1949(3) 0.033(2) Uani 1.00 1 d .
C(45) C 0.6419(6) 0.5145(5) 0.2026(3) 0.036(2) Uani 1.00 1 d .
C(46) C 0.7055(7) 0.6096(7) 0.2996(3) 0.054(3) Uani 1.00 1 d .
C(47) C 0.7731(6) 0.3000(6) -0.1389(3) 0.038(2) Uani 1.00 1 d .
C(48) C 0.8264(6) 0.3878(5) -0.0382(3) 0.034(2) Uani 1.00 1 d .
C(49) C 0.7572(6) 0.3069(5) -0.0351(3) 0.032(2) Uani 1.00 1 d .
C(50) C 0.8909(6) 0.4926(5) 0.2069(3) 0.038(2) Uani 1.00 1 d .
C(51) C 0.8255(6) 0.4111(5) 0.2112(3) 0.038(2) Uani 1.00 1 d .
C(52) C 0.8972(7) 0.4906(6) 0.3117(4) 0.057(3) Uani 1.00 1 d .
C(53) C -0.0820(6) 0.1374(5) -0.2125(3) 0.034(2) Uani 1.00 1 d .
C(54) C -0.0100(7) 0.2192(6) -0.1136(3) 0.038(2) Uani 1.00 1 d .
C(55) C -0.0801(6) 0.1474(5) -0.1058(3) 0.032(2) Uani 1.00 1 d .
C(56) C 0.0763(6) 0.3494(5) 0.1325(3) 0.032(2) Uani 1.00 1 d .
C(57) C 0.0056(6) 0.2743(5) 0.1407(3) 0.035(2) Uani 1.00 1 d .
C(58) C 0.0763(6) 0.3660(6) 0.2398(3) 0.043(2) Uani 1.00 1 d .
C(59) C 0.1469(6) 0.0670(6) -0.2029(3) 0.044(3) Uani 1.00 1 d .
C(60) C 0.2170(6) 0.1466(5) -0.1027(3) 0.033(2) Uani 1.00 1 d .
C(61) C 0.1400(6) 0.0711(5) -0.0985(3) 0.034(2) Uani 1.00 1 d .
C(62) C 0.2898(7) 0.2589(6) 0.1443(3) 0.039(2) Uani 1.00 1 d .
C(63) C 0.2139(7) 0.1819(6) 0.1487(3) 0.039(2) Uani 1.00 1 d .
C(64) C 0.2816(7) 0.2647(7) 0.2495(4) 0.056(3) Uani 1.00 1 d .
C(65) C 0.3490(7) -0.0295(6) -0.1931(3) 0.045(3) Uani 1.00 1 d .
C(66) C 0.4164(6) 0.0568(5) -0.0937(3) 0.036(2) Uani 1.00 1 d .
C(67) C 0.3412(6) -0.0185(5) -0.0879(3) 0.034(2) Uani 1.00 1 d .
C(68) C 0.4920(6) 0.1708(5) 0.1528(3) 0.030(2) Uani 1.00 1 d .
C(69) C 0.4175(6) 0.0937(5) 0.1586(3) 0.034(2) Uani 1.00 1 d .
C(70) C 0.4931(6) 0.1713(6) 0.2590(3) 0.042(2) Uani 1.00 1 d .
C(71) C 0.6210(13) 0.3616(10) 0.4535(6) 0.098(5) Uani 1.00 1 d .
C(72) C 0.7262(13) 0.3893(11) 0.4803(9) 0.190(10) Uani 1.00 1 d .
C(73) C 0.5748(17) 0.4297(14) 0.4388(11) 0.259(15) Uani 1.00 1 d .
H(1) H 0.3750 0.2333 0.4577 0.057 Uiso 1.00 1 c R
H(2) H 0.3090 0.3457 0.4372 0.068 Uiso 1.00 1 c R
H(3) H 0.1741 0.4217 0.4376 0.085 Uiso 1.00 1 c R
H(4) H 0.0249 0.4351 0.4655 0.089 Uiso 1.00 1 c R
H(5) H -0.0673 0.3271 0.5107 0.081 Uiso 1.00 1 c R
H(6) H -0.0058 0.2121 0.5355 0.065 Uiso 1.00 1 c R
H(7) H 0.0523 0.1129 0.5523 0.048 Uiso 1.00 1 c R
H(8) H -0.0512 0.0233 0.5820 0.051 Uiso 1.00 1 c R
H(9) H -0.1432 -0.0802 0.6320 0.058 Uiso 1.00 1 c R
H(10) H -0.0845 -0.1946 0.6580 0.055 Uiso 1.00 1 c R
H(11) H 0.0585 -0.2719 0.6610 0.061 Uiso 1.00 1 c R
H(12) H 0.2139 -0.2777 0.6367 0.065 Uiso 1.00 1 c R
H(13) H 0.2964 -0.1711 0.5884 0.056 Uiso 1.00 1 c R
H(14) H 0.1007 -0.1901 0.3858 0.059 Uiso 1.00 1 c R
H(15) H 0.1389 -0.3032 0.3347 0.068 Uiso 1.00 1 c R
H(16) H 0.2541 -0.3933 0.3123 0.080 Uiso 1.00 1 c R
H(17) H 0.4036 -0.4283 0.3333 0.098 Uiso 1.00 1 c R
H(18) H 0.5302 -0.3388 0.4030 0.082 Uiso 1.00 1 c R
H(19) H 0.4996 -0.2219 0.4569 0.067 Uiso 1.00 1 c R
H(20) H 0.4637 -0.1323 0.5060 0.043 Uiso 1.00 1 c R
H(21) H 0.5820 -0.0716 0.5637 0.042 Uiso 1.00 1 c R
H(22) H 0.6980 -0.0042 0.6432 0.052 Uiso 1.00 1 c R
H(23) H 0.6680 0.1004 0.7055 0.049 Uiso 1.00 1 c R
H(24) H 0.5428 0.1861 0.7362 0.052 Uiso 1.00 1 c R
H(25) H 0.3847 0.2097 0.7198 0.057 Uiso 1.00 1 c R
H(26) H 0.2711 0.1345 0.6402 0.058 Uiso 1.00 1 c R
H(27) H 0.7286 0.4013 0.5187 0.208 Uiso 1.00 1 c R
H(28) H 0.7623 0.4421 0.4678 0.208 Uiso 1.00 1 c R
H(29) H 0.7567 0.3426 0.4719 0.208 Uiso 1.00 1 c R
H(30) H 0.5834 0.4391 0.4026 0.318 Uiso 1.00 1 c R
H(31) H 0.6065 0.4842 0.4632 0.318 Uiso 1.00 1 c R
H(32) H 0.5041 0.4109 0.4410 0.318 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
Pd(2) Pd(1) S(4) 92.41(6) yes
Pd(2) Pd(1) S(5) 93.39(6) yes
Pd(2) Pd(1) S(6) 91.66(6) yes
Pd(2) Pd(1) S(7) 93.03(7) yes
S(4) Pd(1) S(5) 89.36(7) yes
S(4) Pd(1) S(6) 88.90(7) yes
S(4) Pd(1) S(7) 174.35(9) yes
S(5) Pd(1) S(6) 174.73(9) yes
S(5) Pd(1) S(7) 91.83(7) yes
S(6) Pd(1) S(7) 89.43(7) yes
Pd(1) Pd(2) S(14) 93.55(7) yes
Pd(1) Pd(2) S(15) 93.58(7) yes
Pd(1) Pd(2) S(16) 91.93(6) yes
Pd(1) Pd(2) S(17) 92.49(7) yes
S(14) Pd(2) S(15) 89.75(8) yes
S(14) Pd(2) S(16) 89.15(8) yes
S(14) Pd(2) S(17) 173.89(9) yes
S(15) Pd(2) S(16) 174.44(9) yes
S(15) Pd(2) S(17) 90.79(8) yes
S(16) Pd(2) S(17) 89.72(8) yes
S(24) Pd(3) S(25) 89.70(7) yes
S(24) Pd(3) S(26) 89.63(8) yes
S(24) Pd(3) S(27) 178.19(9) yes
S(25) Pd(3) S(26) 176.82(10) yes
S(25) Pd(3) S(27) 90.64(8) yes
S(26) Pd(3) S(27) 89.92(8) yes
S(34) Pd(4) S(35) 89.61(8) yes
S(34) Pd(4) S(36) 89.99(8) yes
S(34) Pd(4) S(37) 178.04(10) yes
S(35) Pd(4) S(36) 177.94(10) yes
S(35) Pd(4) S(37) 90.72(8) yes
S(36) Pd(4) S(37) 89.61(8) yes
S(44) Pd(5) S(45) 89.71(8) yes
S(44) Pd(5) S(46) 90.89(7) yes
S(44) Pd(5) S(47) 174.72(10) yes
S(45) Pd(5) S(46) 176.77(9) yes
S(45) Pd(5) S(47) 89.46(8) yes
S(46) Pd(5) S(47) 89.66(7) yes
O(1) Fe(1) O(2) 96.2(2) yes
O(1) Fe(1) N(1) 86.9(2) yes
O(1) Fe(1) N(2) 163.3(3) yes
O(1) Fe(1) N(3) 103.2(2) yes
O(1) Fe(1) N(4) 90.0(2) yes
O(2) Fe(1) N(1) 99.7(2) yes
O(2) Fe(1) N(2) 91.8(2) yes
O(2) Fe(1) N(3) 86.5(2) yes
O(2) Fe(1) N(4) 163.8(3) yes
N(1) Fe(1) N(2) 77.3(2) yes
N(1) Fe(1) N(3) 167.6(2) yes
N(1) Fe(1) N(4) 95.6(2) yes
N(2) Fe(1) N(3) 91.9(2) yes
N(2) Fe(1) N(4) 86.3(2) yes
N(3) Fe(1) N(4) 77.4(2) yes
C(41) S(2) C(42) 98.0(3) yes
C(41) S(3) C(43) 96.6(3) yes
Pd(1) S(4) C(42) 102.1(3) yes
Pd(1) S(5) C(43) 100.9(2) yes
Pd(1) S(6) C(44) 101.9(2) yes
Pd(1) S(7) C(45) 101.4(3) yes
C(44) S(8) C(46) 97.1(4) yes
C(45) S(9) C(46) 97.0(4) yes
C(47) S(12) C(48) 97.3(3) yes
C(47) S(13) C(49) 98.5(3) yes
Pd(2) S(14) C(48) 101.8(3) yes
Pd(2) S(15) C(49) 101.7(2) yes
Pd(2) S(16) C(50) 101.2(2) yes
Pd(2) S(17) C(51) 101.7(3) yes
C(50) S(18) C(52) 97.1(4) yes
C(51) S(19) C(52) 98.0(4) yes
C(53) S(22) C(54) 96.1(4) yes
C(53) S(23) C(55) 98.0(3) yes
Pd(3) S(24) C(54) 100.9(3) yes
Pd(3) S(25) C(55) 102.1(2) yes
Pd(3) S(26) C(56) 101.9(2) yes
Pd(3) S(27) C(57) 101.6(3) yes
C(56) S(28) C(58) 98.7(4) yes
C(57) S(29) C(58) 98.5(4) yes
C(59) S(32) C(60) 97.1(4) yes
C(59) S(33) C(61) 97.9(4) yes
Pd(4) S(34) C(60) 101.5(3) yes
Pd(4) S(35) C(61) 102.2(2) yes
Pd(4) S(36) C(62) 101.9(2) yes
Pd(4) S(37) C(63) 101.6(3) yes
C(62) S(38) C(64) 97.8(4) yes
C(63) S(39) C(64) 98.6(4) yes
C(65) S(42) C(66) 97.8(4) yes
C(65) S(43) C(67) 97.5(4) yes
Pd(5) S(44) C(66) 102.1(3) yes
Pd(5) S(45) C(67) 101.6(2) yes
Pd(5) S(46) C(68) 102.0(2) yes
Pd(5) S(47) C(69) 101.9(3) yes
C(68) S(48) C(70) 98.4(3) yes
C(69) S(49) C(70) 98.0(4) yes
Fe(1) O(1) C(1) 135.4(6) yes
Fe(1) O(2) C(21) 134.6(5) yes
Fe(1) N(1) C(11) 124.7(5) yes
Fe(1) N(1) C(12) 115.3(5) yes
C(11) N(1) C(12) 120.0(7) yes
Fe(1) N(2) C(17) 115.1(5) yes
Fe(1) N(2) C(20) 126.8(6) yes
C(17) N(2) C(20) 118.0(7) yes
Fe(1) N(3) C(31) 125.1(5) yes
Fe(1) N(3) C(32) 114.3(5) yes
C(31) N(3) C(32) 120.4(7) yes
Fe(1) N(4) C(37) 115.5(5) yes
Fe(1) N(4) C(40) 125.7(6) yes
C(37) N(4) C(40) 118.7(6) yes
O(1) C(1) C(2) 117.7(9) yes
O(1) C(1) C(10) 123.1(8) yes
C(2) C(1) C(10) 119.1(9) yes
C(1) C(2) C(3) 121.5(10) yes
C(2) C(3) C(4) 122.3(10) yes
C(3) C(4) C(5) 121.1(10) yes
C(3) C(4) C(9) 118.6(10) yes
C(5) C(4) C(9) 120.2(11) yes
C(4) C(5) C(6) 120.4(11) yes
C(5) C(6) C(7) 120.0(12) yes
C(6) C(7) C(8) 121.6(12) yes
C(7) C(8) C(9) 120.5(9) yes
C(4) C(9) C(8) 117.1(9) yes
C(4) C(9) C(10) 119.2(9) yes
C(8) C(9) C(10) 123.7(8) yes
C(1) C(10) C(9) 119.3(8) yes
C(1) C(10) C(11) 121.0(9) yes
C(9) C(10) C(11) 119.6(8) yes
N(1) C(11) C(10) 128.8(9) yes
N(1) C(12) C(13) 126.2(9) yes
N(1) C(12) C(17) 114.6(7) yes
C(13) C(12) C(17) 119.1(8) yes
C(12) C(13) C(14) 119.9(9) yes
C(13) C(14) C(15) 121.6(9) yes
C(14) C(15) C(16) 120.2(9) yes
C(15) C(16) C(17) 118.0(8) yes
C(15) C(16) C(18) 124.9(8) yes
C(17) C(16) C(18) 117.1(9) yes
N(2) C(17) C(12) 117.5(7) yes
N(2) C(17) C(16) 121.3(8) yes
C(12) C(17) C(16) 121.1(8) yes
C(16) C(18) C(19) 120.8(9) yes
C(18) C(19) C(20) 118.1(10) yes
N(2) C(20) C(19) 124.6(9) yes
O(2) C(21) C(22) 116.4(8) yes
O(2) C(21) C(30) 123.2(6) yes
C(22) C(21) C(30) 120.4(8) yes
C(21) C(22) C(23) 119.5(9) yes
C(22) C(23) C(24) 123.3(8) yes
C(23) C(24) C(25) 121.7(9) yes
C(23) C(24) C(29) 119.1(9) yes
C(25) C(24) C(29) 119.2(10) yes
C(24) C(25) C(26) 120.7(10) yes
C(25) C(26) C(27) 120.8(12) yes
C(26) C(27) C(28) 119.7(12) yes
C(27) C(28) C(29) 122.3(8) yes
C(24) C(29) C(28) 117.2(9) yes
C(24) C(29) C(30) 118.4(9) yes
C(28) C(29) C(30) 124.4(7) yes
C(21) C(30) C(29) 119.2(6) yes
C(21) C(30) C(31) 122.2(8) yes
C(29) C(30) C(31) 118.5(8) yes
N(3) C(31) C(30) 127.9(8) yes
N(3) C(32) C(33) 125.1(7) yes
N(3) C(32) C(37) 115.8(7) yes
C(33) C(32) C(37) 119.1(6) yes
C(32) C(33) C(34) 119.6(8) yes
C(33) C(34) C(35) 122.4(9) yes
C(34) C(35) C(36) 119.7(7) yes
C(35) C(36) C(37) 118.4(8) yes
C(35) C(36) C(38) 124.3(7) yes
C(37) C(36) C(38) 117.3(8) yes
N(4) C(37) C(32) 116.9(6) yes
N(4) C(37) C(36) 122.2(7) yes
C(32) C(37) C(36) 120.8(8) yes
C(36) C(38) C(39) 120.0(7) yes
C(38) C(39) C(40) 119.5(9) yes
N(4) C(40) C(39) 122.2(9) yes
S(1) C(41) S(2) 121.8(5) yes
S(1) C(41) S(3) 125.6(4) yes
S(2) C(41) S(3) 112.6(4) yes
S(2) C(42) S(4) 120.7(4) yes
S(2) C(42) C(43) 115.4(6) yes
S(4) C(42) C(43) 123.9(7) yes
S(3) C(43) S(5) 118.9(4) yes
S(3) C(43) C(42) 117.4(6) yes
S(5) C(43) C(42) 123.7(6) yes
S(6) C(44) S(8) 120.0(4) yes
S(6) C(44) C(45) 124.4(6) yes
S(8) C(44) C(45) 115.6(6) yes
S(7) C(45) S(9) 121.1(5) yes
S(7) C(45) C(44) 122.8(6) yes
S(9) C(45) C(44) 116.1(5) yes
S(8) C(46) S(9) 114.1(5) yes
S(8) C(46) S(10) 122.3(5) yes
S(9) C(46) S(10) 123.6(6) yes
S(11) C(47) S(12) 120.9(5) yes
S(11) C(47) S(13) 126.4(4) yes
S(12) C(47) S(13) 112.6(4) yes
S(12) C(48) S(14) 120.3(4) yes
S(12) C(48) C(49) 115.7(5) yes
S(14) C(48) C(49) 123.9(6) yes
S(13) C(49) S(15) 121.4(4) yes
S(13) C(49) C(48) 115.8(6) yes
S(15) C(49) C(48) 122.8(6) yes
S(16) C(50) S(18) 120.1(4) yes
S(16) C(50) C(51) 123.7(6) yes
S(18) C(50) C(51) 116.2(6) yes
S(17) C(51) S(19) 120.8(5) yes
S(17) C(51) C(50) 123.7(7) yes
S(19) C(51) C(50) 115.5(6) yes
S(18) C(52) S(19) 113.2(5) yes
S(18) C(52) S(20) 122.4(5) yes
S(19) C(52) S(20) 124.4(6) yes
S(21) C(53) S(22) 124.2(5) yes
S(21) C(53) S(23) 123.2(4) yes
S(22) C(53) S(23) 112.6(4) yes
S(22) C(54) S(24) 117.9(5) yes
S(22) C(54) C(55) 119.4(6) yes
S(24) C(54) C(55) 122.8(6) yes
S(23) C(55) S(25) 121.7(4) yes
S(23) C(55) C(54) 113.9(6) yes
S(25) C(55) C(54) 124.5(6) yes
S(26) C(56) S(28) 120.9(4) yes
S(26) C(56) C(57) 124.2(6) yes
S(28) C(56) C(57) 114.9(6) yes
S(27) C(57) S(29) 120.8(4) yes
S(27) C(57) C(56) 122.4(7) yes
S(29) C(57) C(56) 116.8(5) yes
S(28) C(58) S(29) 110.9(5) yes
S(28) C(58) S(30) 123.3(4) yes
S(29) C(58) S(30) 125.8(6) yes
S(31) C(59) S(32) 123.1(5) yes
S(31) C(59) S(33) 123.7(4) yes
S(32) C(59) S(33) 113.2(5) yes
S(32) C(60) S(34) 119.8(4) yes
S(32) C(60) C(61) 116.3(5) yes
S(34) C(60) C(61) 123.9(6) yes
S(33) C(61) S(35) 121.9(4) yes
S(33) C(61) C(60) 115.4(6) yes
S(35) C(61) C(60) 122.7(6) yes
S(36) C(62) S(38) 121.4(5) yes
S(36) C(62) C(63) 122.9(6) yes
S(38) C(62) C(63) 115.8(7) yes
S(37) C(63) S(39) 120.5(5) yes
S(37) C(63) C(62) 124.0(7) yes
S(39) C(63) C(62) 115.5(6) yes
S(38) C(64) S(39) 112.3(5) yes
S(38) C(64) S(40) 123.0(5) yes
S(39) C(64) S(40) 124.6(6) yes
S(41) C(65) S(42) 125.0(6) yes
S(41) C(65) S(43) 122.0(4) yes
S(42) C(65) S(43) 113.0(5) yes
S(42) C(66) S(44) 121.2(4) yes
S(42) C(66) C(67) 116.3(6) yes
S(44) C(66) C(67) 122.5(7) yes
S(43) C(67) S(45) 120.7(4) yes
S(43) C(67) C(66) 115.3(7) yes
S(45) C(67) C(66) 124.0(6) yes
S(46) C(68) S(48) 122.2(4) yes
S(46) C(68) C(69) 124.0(6) yes
S(48) C(68) C(69) 113.8(6) yes
S(47) C(69) S(49) 120.7(4) yes
S(47) C(69) C(68) 122.3(6) yes
S(49) C(69) C(68) 116.9(5) yes
S(48) C(70) S(49) 112.8(5) yes
S(48) C(70) S(50) 121.5(4) yes
S(49) C(70) S(50) 125.6(5) yes
O(3) C(71) C(72) 117.0(16) yes
O(3) C(71) C(73) 124.6(16) yes
C(72) C(71) C(73) 118.5(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) Pd(2) 2.9132(10) yes
Pd(1) S(4) 2.300(2) yes
Pd(1) S(5) 2.3095(19) yes
Pd(1) S(6) 2.3068(19) yes
Pd(1) S(7) 2.321(2) yes
Pd(2) S(14) 2.285(2) yes
Pd(2) S(15) 2.300(2) yes
Pd(2) S(16) 2.307(2) yes
Pd(2) S(17) 2.301(2) yes
Pd(3) S(24) 2.291(2) yes
Pd(3) S(25) 2.2943(19) yes
Pd(3) S(26) 2.288(2) yes
Pd(3) S(27) 2.301(2) yes
Pd(4) S(34) 2.304(2) yes
Pd(4) S(35) 2.309(2) yes
Pd(4) S(36) 2.304(2) yes
Pd(4) S(37) 2.308(2) yes
Pd(5) S(44) 2.302(2) yes
Pd(5) S(45) 2.296(2) yes
Pd(5) S(46) 2.3023(19) yes
Pd(5) S(47) 2.298(2) yes
Fe(1) O(1) 1.910(6) yes
Fe(1) O(2) 1.921(5) yes
Fe(1) N(1) 2.102(7) yes
Fe(1) N(2) 2.130(7) yes
Fe(1) N(3) 2.103(7) yes
Fe(1) N(4) 2.133(6) yes
S(1) C(41) 1.618(8) yes
S(2) C(41) 1.748(7) yes
S(2) C(42) 1.739(9) yes
S(3) C(41) 1.736(9) yes
S(3) C(43) 1.759(7) yes
S(4) C(42) 1.685(7) yes
S(5) C(43) 1.722(9) yes
S(6) C(44) 1.684(9) yes
S(7) C(45) 1.711(7) yes
S(8) C(44) 1.755(7) yes
S(8) C(46) 1.720(10) yes
S(9) C(45) 1.741(9) yes
S(9) C(46) 1.737(9) yes
S(10) C(46) 1.647(9) yes
S(11) C(47) 1.623(8) yes
S(12) C(47) 1.770(7) yes
S(12) C(48) 1.745(9) yes
S(13) C(47) 1.713(9) yes
S(13) C(49) 1.744(7) yes
S(14) C(48) 1.681(7) yes
S(15) C(49) 1.688(9) yes
S(16) C(50) 1.697(9) yes
S(17) C(51) 1.685(7) yes
S(18) C(50) 1.745(7) yes
S(18) C(52) 1.742(11) yes
S(19) C(51) 1.740(9) yes
S(19) C(52) 1.725(9) yes
S(20) C(52) 1.630(10) yes
S(21) C(53) 1.619(8) yes
S(22) C(53) 1.728(7) yes
S(22) C(54) 1.755(9) yes
S(23) C(53) 1.752(9) yes
S(23) C(55) 1.758(7) yes
S(24) C(54) 1.761(7) yes
S(25) C(55) 1.692(9) yes
S(26) C(56) 1.697(9) yes
S(27) C(57) 1.722(7) yes
S(28) C(56) 1.751(7) yes
S(28) C(58) 1.756(10) yes
S(29) C(57) 1.737(9) yes
S(29) C(58) 1.746(7) yes
S(30) C(58) 1.605(9) yes
S(31) C(59) 1.632(9) yes
S(32) C(59) 1.737(7) yes
S(32) C(60) 1.739(9) yes
S(33) C(59) 1.734(10) yes
S(33) C(61) 1.732(7) yes
S(34) C(60) 1.706(7) yes
S(35) C(61) 1.693(9) yes
S(36) C(62) 1.691(10) yes
S(37) C(63) 1.680(8) yes
S(38) C(62) 1.738(8) yes
S(38) C(64) 1.758(11) yes
S(39) C(63) 1.738(9) yes
S(39) C(64) 1.728(9) yes
S(40) C(64) 1.615(10) yes
S(41) C(65) 1.634(9) yes
S(42) C(65) 1.730(8) yes
S(42) C(66) 1.737(10) yes
S(43) C(65) 1.742(10) yes
S(43) C(67) 1.753(8) yes
S(44) C(66) 1.697(7) yes
S(45) C(67) 1.699(9) yes
S(46) C(68) 1.673(9) yes
S(47) C(69) 1.706(7) yes
S(48) C(68) 1.756(7) yes
S(48) C(70) 1.741(9) yes
S(49) C(69) 1.735(9) yes
S(49) C(70) 1.725(8) yes
S(50) C(70) 1.628(9) yes
O(1) C(1) 1.303(12) yes
O(2) C(21) 1.306(11) yes
O(3) C(71) 1.201(17) yes
N(1) C(11) 1.295(12) yes
N(1) C(12) 1.438(10) yes
N(2) C(17) 1.378(11) yes
N(2) C(20) 1.311(13) yes
N(3) C(31) 1.294(10) yes
N(3) C(32) 1.435(9) yes
N(4) C(37) 1.360(11) yes
N(4) C(40) 1.332(12) yes
C(1) C(2) 1.418(13) yes
C(1) C(10) 1.414(14) yes
C(2) C(3) 1.343(16) yes
C(3) C(4) 1.421(17) yes
C(4) C(5) 1.407(17) yes
C(4) C(9) 1.418(14) yes
C(5) C(6) 1.36(2) yes
C(6) C(7) 1.381(17) yes
C(7) C(8) 1.364(17) yes
C(8) C(9) 1.422(15) yes
C(9) C(10) 1.460(14) yes
C(10) C(11) 1.421(12) yes
C(12) C(13) 1.364(13) yes
C(12) C(17) 1.405(13) yes
C(13) C(14) 1.414(13) yes
C(14) C(15) 1.342(15) yes
C(15) C(16) 1.416(15) yes
C(16) C(17) 1.406(12) yes
C(16) C(18) 1.402(15) yes
C(18) C(19) 1.360(16) yes
C(19) C(20) 1.374(13) yes
C(21) C(22) 1.432(11) yes
C(21) C(30) 1.393(13) yes
C(22) C(23) 1.344(16) yes
C(23) C(24) 1.402(17) yes
C(24) C(25) 1.420(16) yes
C(24) C(29) 1.419(11) yes
C(25) C(26) 1.35(2) yes
C(26) C(27) 1.381(15) yes
C(27) C(28) 1.369(16) yes
C(28) C(29) 1.396(16) yes
C(29) C(30) 1.465(13) yes
C(30) C(31) 1.416(10) yes
C(32) C(33) 1.383(12) yes
C(32) C(37) 1.407(12) yes
C(33) C(34) 1.398(10) yes
C(34) C(35) 1.343(13) yes
C(35) C(36) 1.425(14) yes
C(36) C(37) 1.403(10) yes
C(36) C(38) 1.415(13) yes
C(38) C(39) 1.349(15) yes
C(39) C(40) 1.406(12) yes
C(42) C(43) 1.344(11) yes
C(44) C(45) 1.376(11) yes
C(48) C(49) 1.381(11) yes
C(50) C(51) 1.374(11) yes
C(54) C(55) 1.322(11) yes
C(56) C(57) 1.365(11) yes
C(60) C(61) 1.384(11) yes
C(62) C(63) 1.392(12) yes
C(66) C(67) 1.379(11) yes
C(68) C(69) 1.393(11) yes
C(71) C(72) 1.45(2) yes
C(71) C(73) 1.44(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Pd(3) Pd(4) 3.5225(11) .
Pd(4) Pd(3) 3.5225(11) .
Pd(4) Pd(5) 3.1791(11) .
Pd(5) Pd(4) 3.1791(11) .
S(1) C(38) 3.528(9) 1_554
S(1) C(39) 3.528(8) 1_554
S(1) C(45) 3.544(10) 2_665
S(2) S(26) 3.460(2) 2_665
S(2) S(36) 3.359(3) 2_665
S(3) S(34) 3.533(3) .
S(3) S(44) 3.549(3) .
S(4) S(24) 3.448(2) 2_665
S(4) S(26) 3.469(3) 2_665
S(4) S(34) 3.446(3) 2_665
S(4) S(36) 3.562(3) 2_665
S(5) S(36) 3.599(3) .
S(5) S(44) 3.533(3) .
S(5) S(46) 3.381(3) .
S(6) S(22) 3.550(2) 2_665
S(6) S(24) 3.480(3) 2_665
S(6) S(32) 3.435(3) 2_665
S(6) S(34) 3.549(3) 2_665
S(7) S(46) 3.523(3) .
S(7) S(48) 3.543(3) .
S(8) S(32) 3.542(3) 2_665
S(11) C(53) 3.504(10) 1_655
S(12) S(16) 3.409(3) 2_765
S(12) S(26) 3.428(3) 2_665
S(13) C(55) 3.559(9) 1_655
S(14) S(14) 3.388(3) 2_765
S(14) S(24) 3.477(3) 2_665
S(14) S(26) 3.484(3) 2_665
S(15) S(44) 3.527(2) .
S(15) S(46) 3.484(3) .
S(16) S(12) 3.409(3) 2_765
S(16) S(22) 3.579(3) 2_665
S(17) S(46) 3.482(2) .
S(17) S(48) 3.350(3) .
S(20) C(7) 3.521(10) 2_666
S(21) S(31) 3.540(4) .
S(21) C(22) 3.575(10) 2_555
S(22) S(6) 3.550(2) 2_665
S(22) S(16) 3.579(3) 2_665
S(23) S(33) 3.573(3) .
S(23) S(37) 3.516(3) 2_555
S(23) S(47) 3.395(3) 2_555
S(24) S(4) 3.448(2) 2_665
S(24) S(6) 3.480(3) 2_665
S(24) S(14) 3.477(3) 2_665
S(24) S(34) 3.549(3) .
S(25) S(35) 3.516(3) .
S(25) S(35) 3.465(3) 2_555
S(25) S(37) 3.482(3) 2_555
S(25) S(45) 3.495(3) 2_555
S(25) S(47) 3.500(2) 2_555
S(26) S(2) 3.460(2) 2_665
S(26) S(4) 3.469(3) 2_665
S(26) S(12) 3.428(3) 2_665
S(26) S(14) 3.484(3) 2_665
S(26) S(36) 3.574(3) .
S(27) S(35) 3.558(3) 2_555
S(27) S(37) 3.492(4) .
S(27) S(45) 3.582(2) 2_555
S(29) S(39) 3.568(4) .
S(29) C(51) 3.559(10) 1_455
S(30) C(52) 3.501(12) 1_455
S(31) S(21) 3.540(4) .
S(31) S(41) 3.510(5) .
S(32) S(6) 3.435(3) 2_665
S(32) S(8) 3.542(3) 2_665
S(32) S(42) 3.479(4) .
S(33) S(23) 3.573(3) .
S(33) S(43) 3.549(4) .
S(34) S(3) 3.533(3) .
S(34) S(4) 3.446(3) 2_665
S(34) S(6) 3.549(3) 2_665
S(34) S(24) 3.549(3) .
S(34) S(44) 3.309(3) .
S(35) S(25) 3.516(3) .
S(35) S(25) 3.465(3) 2_555
S(35) S(27) 3.558(3) 2_555
S(35) S(45) 3.294(3) .
S(36) S(2) 3.359(3) 2_665
S(36) S(4) 3.562(3) 2_665
S(36) S(5) 3.599(3) .
S(36) S(26) 3.574(3) .
S(36) S(46) 3.267(3) .
S(37) S(23) 3.516(3) 2_555
S(37) S(25) 3.482(3) 2_555
S(37) S(27) 3.492(4) .
S(37) S(47) 3.333(3) .
S(38) S(48) 3.535(4) .
S(39) S(29) 3.568(4) .
S(39) S(49) 3.580(4) .
S(40) S(50) 3.586(5) .
S(41) S(31) 3.510(5) .
S(41) C(70) 3.411(11) 2_655
S(42) S(32) 3.479(4) .
S(42) C(69) 3.544(10) 2_655
S(43) S(33) 3.549(4) .
S(44) S(3) 3.549(3) .
S(44) S(5) 3.533(3) .
S(44) S(15) 3.527(2) .
S(44) S(34) 3.309(3) .
S(45) S(25) 3.495(3) 2_555
S(45) S(27) 3.582(2) 2_555
S(45) S(35) 3.294(3) .
S(46) S(5) 3.381(3) .
S(46) S(7) 3.523(3) .
S(46) S(15) 3.484(3) .
S(46) S(17) 3.482(2) .
S(46) S(36) 3.267(3) .
S(47) S(23) 3.395(3) 2_555
S(47) S(25) 3.500(2) 2_555
S(47) S(37) 3.333(3) .
S(48) S(7) 3.543(3) .
S(48) S(17) 3.350(3) .
S(48) S(38) 3.535(4) .
S(49) S(39) 3.580(4) .
S(49) C(35) 3.582(10) 2_656
S(50) S(40) 3.586(5) .
S(50) O(3) 3.065(8) .
O(1) C(33) 3.410(11) 2_656
O(3) S(50) 3.065(8) .
O(3) C(28) 3.255(14) 2_656
O(3) C(29) 3.568(13) 2_656
O(3) C(30) 3.573(13) 2_656
O(3) C(31) 3.125(14) 2_656
N(3) C(31) 3.570(10) 2_656
N(3) C(33) 3.571(11) 2_656
C(1) C(14) 3.497(12) 2_556
C(4) C(15) 3.452(12) 2_556
C(6) C(18) 3.543(13) 2_556
C(7) S(20) 3.521(10) 2_666
C(8) C(16) 3.581(12) 2_556
C(8) C(17) 3.492(11) 2_556
C(9) C(15) 3.534(12) 2_556
C(10) C(13) 3.356(10) 2_556
C(10) C(14) 3.454(12) 2_556
C(11) C(12) 3.577(10) 2_556
C(11) C(13) 3.404(11) 2_556
C(12) C(11) 3.577(10) 2_556
C(13) C(10) 3.356(10) 2_556
C(13) C(11) 3.404(11) 2_556
C(14) C(1) 3.497(12) 2_556
C(14) C(10) 3.454(12) 2_556
C(15) C(4) 3.452(12) 2_556
C(15) C(9) 3.534(12) 2_556
C(16) C(8) 3.581(12) 2_556
C(17) C(8) 3.492(11) 2_556
C(18) C(6) 3.543(13) 2_556
C(21) C(33) 3.587(11) 2_656
C(21) C(34) 3.373(13) 2_656
C(22) S(21) 3.575(10) 2_555
C(28) O(3) 3.255(14) 2_656
C(28) C(37) 3.582(12) 2_656
C(29) O(3) 3.568(13) 2_656
C(29) C(36) 3.555(12) 2_656
C(30) O(3) 3.573(13) 2_656
C(30) C(32) 3.598(11) 2_656
C(30) C(33) 3.377(11) 2_656
C(30) C(34) 3.479(13) 2_656
C(31) O(3) 3.125(14) 2_656
C(31) N(3) 3.570(10) 2_656
C(31) C(32) 3.336(11) 2_656
C(31) C(33) 3.379(12) 2_656
C(32) C(30) 3.598(11) 2_656
C(32) C(31) 3.336(11) 2_656
C(33) O(1) 3.410(11) 2_656
C(33) N(3) 3.571(11) 2_656
C(33) C(21) 3.587(11) 2_656
C(33) C(30) 3.377(11) 2_656
C(33) C(31) 3.379(12) 2_656
C(34) C(21) 3.373(13) 2_656
C(34) C(30) 3.479(13) 2_656
C(35) S(49) 3.582(10) 2_656
C(36) C(29) 3.555(12) 2_656
C(37) C(28) 3.582(12) 2_656
C(38) S(1) 3.528(9) 1_556
C(39) S(1) 3.528(8) 1_556
C(45) S(1) 3.544(10) 2_665
C(47) C(54) 3.561(14) 1_655
C(51) S(29) 3.559(10) 1_655
C(52) S(30) 3.501(12) 1_655
C(53) S(11) 3.504(10) 1_455
C(53) C(59) 3.598(14) .
C(54) C(47) 3.561(14) 1_455
C(54) C(60) 3.592(14) .
C(54) C(61) 3.513(14) .
C(55) S(13) 3.559(9) 1_455
C(55) C(61) 3.536(13) .
C(56) C(62) 3.586(14) .
C(57) C(63) 3.538(14) .
C(58) C(64) 3.590(16) .
C(59) C(53) 3.598(14) .
C(59) C(65) 3.501(15) .
C(60) C(54) 3.592(14) .
C(60) C(66) 3.400(13) .
C(60) C(67) 3.488(13) .
C(61) C(54) 3.513(14) .
C(61) C(55) 3.536(13) .
C(61) C(67) 3.422(14) .
C(62) C(56) 3.586(14) .
C(62) C(68) 3.418(14) .
C(62) C(69) 3.520(14) .
C(63) C(57) 3.538(14) .
C(63) C(69) 3.437(14) .
C(64) C(58) 3.590(16) .
C(64) C(70) 3.589(16) .
C(65) C(59) 3.501(15) .
C(66) C(60) 3.400(13) .
C(67) C(60) 3.488(13) .
C(67) C(61) 3.422(14) .
C(68) C(62) 3.418(14) .
C(69) S(42) 3.544(10) 2_655
C(69) C(62) 3.520(14) .
C(69) C(63) 3.437(14) .
C(70) S(41) 3.411(11) 2_655
C(70) C(64) 3.589(16) .
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
Pd(2) Pd(1) S(4) C(42) 91.7(3)
S(4) Pd(1) Pd(2) S(14) 1.78(6)
S(4) Pd(1) Pd(2) S(15) -88.19(8)
S(4) Pd(1) Pd(2) S(16) 91.05(8)
S(4) Pd(1) Pd(2) S(17) -179.14(7)
Pd(2) Pd(1) S(5) C(43) -91.7(3)
S(5) Pd(1) Pd(2) S(14) 91.28(7)
S(5) Pd(1) Pd(2) S(15) 1.30(9)
S(5) Pd(1) Pd(2) S(16) -179.45(8)
S(5) Pd(1) Pd(2) S(17) -89.65(8)
Pd(2) Pd(1) S(6) C(44) -94.2(3)
S(6) Pd(1) Pd(2) S(14) -87.19(7)
S(6) Pd(1) Pd(2) S(15) -177.16(8)
S(6) Pd(1) Pd(2) S(16) 2.08(9)
S(6) Pd(1) Pd(2) S(17) 91.89(8)
Pd(2) Pd(1) S(7) C(45) 92.2(3)
S(7) Pd(1) Pd(2) S(14) -176.71(7)
S(7) Pd(1) Pd(2) S(15) 93.32(8)
S(7) Pd(1) Pd(2) S(16) -87.44(8)
S(7) Pd(1) Pd(2) S(17) 2.37(7)
S(4) Pd(1) S(5) C(43) 0.7(3)
S(5) Pd(1) S(4) C(42) -1.7(3)
S(4) Pd(1) S(6) C(44) 173.4(3)
S(6) Pd(1) S(4) C(42) -176.7(3)
S(5) Pd(1) S(7) C(45) -174.3(3)
S(7) Pd(1) S(5) C(43) 175.1(3)
S(6) Pd(1) S(7) C(45) 0.6(3)
S(7) Pd(1) S(6) C(44) -1.2(3)
Pd(1) Pd(2) S(14) C(48) -93.4(3)
Pd(1) Pd(2) S(15) C(49) 92.9(3)
Pd(1) Pd(2) S(16) C(50) 93.3(3)
Pd(1) Pd(2) S(17) C(51) -93.9(3)
S(14) Pd(2) S(15) C(49) -0.7(3)
S(15) Pd(2) S(14) C(48) 0.1(2)
S(14) Pd(2) S(16) C(50) -173.2(3)
S(16) Pd(2) S(14) C(48) 174.7(3)
S(15) Pd(2) S(17) C(51) 172.5(3)
S(17) Pd(2) S(15) C(49) -174.6(3)
S(16) Pd(2) S(17) C(51) -2.0(3)
S(17) Pd(2) S(16) C(50) 0.8(3)
S(24) Pd(3) S(25) C(55) -1.7(3)
S(25) Pd(3) S(24) C(54) 0.9(3)
S(24) Pd(3) S(26) C(56) 178.5(3)
S(26) Pd(3) S(24) C(54) -176.0(3)
S(25) Pd(3) S(27) C(57) -176.8(3)
S(27) Pd(3) S(25) C(55) 176.5(3)
S(26) Pd(3) S(27) C(57) 0.1(2)
S(27) Pd(3) S(26) C(56) 0.3(3)
S(34) Pd(4) S(35) C(61) -1.6(3)
S(35) Pd(4) S(34) C(60) -0.2(3)
S(34) Pd(4) S(36) C(62) 179.3(4)
S(36) Pd(4) S(34) C(60) -178.2(3)
S(35) Pd(4) S(37) C(63) -178.3(4)
S(37) Pd(4) S(35) C(61) 176.5(3)
S(36) Pd(4) S(37) C(63) -0.4(4)
S(37) Pd(4) S(36) C(62) 1.2(4)
S(44) Pd(5) S(45) C(67) -1.0(3)
S(45) Pd(5) S(44) C(66) 0.2(3)
S(44) Pd(5) S(46) C(68) -172.6(3)
S(46) Pd(5) S(44) C(66) 177.1(3)
S(45) Pd(5) S(47) C(69) 175.9(3)
S(47) Pd(5) S(45) C(67) -175.8(3)
S(46) Pd(5) S(47) C(69) -1.0(3)
S(47) Pd(5) S(46) C(68) 2.2(3)
O(1) Fe(1) O(2) C(21) 110.4(8)
O(2) Fe(1) O(1) C(1) 99.4(7)
O(1) Fe(1) N(1) C(11) -1.2(6)
O(1) Fe(1) N(1) C(12) -178.2(4)
N(1) Fe(1) O(1) C(1) -0.1(5)
O(1) Fe(1) N(2) C(17) 21.8(11)
O(1) Fe(1) N(2) C(20) -159.4(7)
N(2) Fe(1) O(1) C(1) -18.5(13)
O(1) Fe(1) N(3) C(31) -100.4(6)
O(1) Fe(1) N(3) C(32) 85.7(5)
N(3) Fe(1) O(1) C(1) -172.8(7)
O(1) Fe(1) N(4) C(37) -102.0(6)
O(1) Fe(1) N(4) C(40) 77.1(7)
N(4) Fe(1) O(1) C(1) -95.7(7)
O(2) Fe(1) N(1) C(11) -97.0(6)
O(2) Fe(1) N(1) C(12) 86.1(5)
N(1) Fe(1) O(2) C(21) -161.7(7)
O(2) Fe(1) N(2) C(17) -96.7(5)
O(2) Fe(1) N(2) C(20) 82.2(6)
N(2) Fe(1) O(2) C(21) -84.3(8)
O(2) Fe(1) N(3) C(31) -4.9(6)
O(2) Fe(1) N(3) C(32) -178.8(5)
N(3) Fe(1) O(2) C(21) 7.5(8)
O(2) Fe(1) N(4) C(37) 10.5(13)
O(2) Fe(1) N(4) C(40) -170.3(8)
N(4) Fe(1) O(2) C(21) -1.3(15)
N(1) Fe(1) N(2) C(17) 2.9(4)
N(1) Fe(1) N(2) C(20) -178.3(6)
N(2) Fe(1) N(1) C(11) 173.4(6)
N(2) Fe(1) N(1) C(12) -3.6(4)
N(1) Fe(1) N(3) C(31) 116.0(11)
N(1) Fe(1) N(3) C(32) -58.0(12)
N(3) Fe(1) N(1) C(11) 143.4(9)
N(3) Fe(1) N(1) C(12) -33.5(12)
N(1) Fe(1) N(4) C(37) 171.1(5)
N(1) Fe(1) N(4) C(40) -9.7(7)
N(4) Fe(1) N(1) C(11) 88.4(6)
N(4) Fe(1) N(1) C(12) -88.5(5)
N(2) Fe(1) N(3) C(31) 86.8(6)
N(2) Fe(1) N(3) C(32) -87.1(5)
N(3) Fe(1) N(2) C(17) 176.8(4)
N(3) Fe(1) N(2) C(20) -4.4(6)
N(2) Fe(1) N(4) C(37) 94.3(6)
N(2) Fe(1) N(4) C(40) -86.5(7)
N(4) Fe(1) N(2) C(17) 99.5(5)
N(4) Fe(1) N(2) C(20) -81.7(6)
N(3) Fe(1) N(4) C(37) 1.5(5)
N(3) Fe(1) N(4) C(40) -179.3(7)
N(4) Fe(1) N(3) C(31) 172.6(7)
N(4) Fe(1) N(3) C(32) -1.3(5)
C(41) S(2) C(42) S(4) 179.8(4)
C(41) S(2) C(42) C(43) -1.9(8)
C(42) S(2) C(41) S(1) -178.1(6)
C(42) S(2) C(41) S(3) 2.8(6)
C(41) S(3) C(43) S(5) -177.1(6)
C(41) S(3) C(43) C(42) 1.5(8)
C(43) S(3) C(41) S(1) 178.3(7)
C(43) S(3) C(41) S(2) -2.7(6)
Pd(1) S(4) C(42) S(2) -178.8(5)
Pd(1) S(4) C(42) C(43) 3.0(9)
Pd(1) S(5) C(43) S(3) 179.5(4)
Pd(1) S(5) C(43) C(42) 1.0(9)
Pd(1) S(6) C(44) S(8) -178.3(5)
Pd(1) S(6) C(44) C(45) 1.9(9)
Pd(1) S(7) C(45) S(9) -179.5(5)
Pd(1) S(7) C(45) C(44) 0.4(8)
C(44) S(8) C(46) S(9) -3.8(7)
C(44) S(8) C(46) S(10) 177.1(8)
C(46) S(8) C(44) S(6) -176.5(6)
C(46) S(8) C(44) C(45) 3.3(9)
C(45) S(9) C(46) S(8) 3.2(7)
C(45) S(9) C(46) S(10) -177.8(8)
C(46) S(9) C(45) S(7) 179.0(6)
C(46) S(9) C(45) C(44) -0.9(9)
C(47) S(12) C(48) S(14) -178.0(6)
C(47) S(12) C(48) C(49) 1.8(8)
C(48) S(12) C(47) S(11) 174.5(6)
C(48) S(12) C(47) S(13) -1.3(6)
C(47) S(13) C(49) S(15) -179.7(5)
C(47) S(13) C(49) C(48) 0.7(8)
C(49) S(13) C(47) S(11) -175.0(7)
C(49) S(13) C(47) S(12) 0.5(6)
Pd(2) S(14) C(48) S(12) -179.5(5)
Pd(2) S(14) C(48) C(49) 0.7(9)
Pd(2) S(15) C(49) S(13) -178.2(5)
Pd(2) S(15) C(49) C(48) 1.3(9)
Pd(2) S(16) C(50) S(18) 178.6(5)
Pd(2) S(16) C(50) C(51) 0.9(9)
Pd(2) S(17) C(51) S(19) -178.9(5)
Pd(2) S(17) C(51) C(50) 3.3(9)
C(50) S(18) C(52) S(19) 2.6(7)
C(50) S(18) C(52) S(20) -175.8(8)
C(52) S(18) C(50) S(16) 179.8(5)
C(52) S(18) C(50) C(51) -2.3(9)
C(51) S(19) C(52) S(18) -2.1(7)
C(51) S(19) C(52) S(20) 176.3(8)
C(52) S(19) C(51) S(17) -177.4(6)
C(52) S(19) C(51) C(50) 0.6(9)
C(53) S(22) C(54) S(24) -179.3(6)
C(53) S(22) C(54) C(55) 0.9(9)
C(54) S(22) C(53) S(21) -176.9(7)
C(54) S(22) C(53) S(23) 1.5(6)
C(53) S(23) C(55) S(25) -177.2(6)
C(53) S(23) C(55) C(54) 3.4(8)
C(55) S(23) C(53) S(21) 175.7(6)
C(55) S(23) C(53) S(22) -2.8(6)
Pd(3) S(24) C(54) S(22) -179.5(5)
Pd(3) S(24) C(54) C(55) 0.4(8)
Pd(3) S(25) C(55) S(23) -176.7(5)
Pd(3) S(25) C(55) C(54) 2.6(10)
Pd(3) S(26) C(56) S(28) 179.4(5)
Pd(3) S(26) C(56) C(57) -0.8(9)
Pd(3) S(27) C(57) S(29) -179.7(4)
Pd(3) S(27) C(57) C(56) -0.6(9)
C(56) S(28) C(58) S(29) -3.3(6)
C(56) S(28) C(58) S(30) 177.4(7)
C(58) S(28) C(56) S(26) -178.1(6)
C(58) S(28) C(56) C(57) 2.1(8)
C(57) S(29) C(58) S(28) 3.3(6)
C(57) S(29) C(58) S(30) -177.5(7)
C(58) S(29) C(57) S(27) 177.1(6)
C(58) S(29) C(57) C(56) -2.0(9)
C(59) S(32) C(60) S(34) -177.5(6)
C(59) S(32) C(60) C(61) 1.2(9)
C(60) S(32) C(59) S(31) 178.9(7)
C(60) S(32) C(59) S(33) 0.1(5)
C(59) S(33) C(61) S(35) -176.6(6)
C(59) S(33) C(61) C(60) 1.8(9)
C(61) S(33) C(59) S(31) -179.8(5)
C(61) S(33) C(59) S(32) -1.0(7)
Pd(4) S(34) C(60) S(32) -178.6(5)
Pd(4) S(34) C(60) C(61) 2.8(9)
Pd(4) S(35) C(61) S(33) -177.7(5)
Pd(4) S(35) C(61) C(60) 3.9(9)
Pd(4) S(36) C(62) S(38) 178.1(5)
Pd(4) S(36) C(62) C(63) -2.1(10)
Pd(4) S(37) C(63) S(39) -178.4(5)
Pd(4) S(37) C(63) C(62) -0.9(10)
C(62) S(38) C(64) S(39) -0.5(7)
C(62) S(38) C(64) S(40) 177.5(8)
C(64) S(38) C(62) S(36) -179.7(5)
C(64) S(38) C(62) C(63) 0.5(9)
C(63) S(39) C(64) S(38) 0.4(7)
C(63) S(39) C(64) S(40) -177.6(8)
C(64) S(39) C(63) S(37) 177.7(7)
C(64) S(39) C(63) C(62) -0.1(8)
C(65) S(42) C(66) S(44) -176.0(6)
C(65) S(42) C(66) C(67) 3.3(8)
C(66) S(42) C(65) S(41) 176.4(7)
C(66) S(42) C(65) S(43) -4.0(7)
C(65) S(43) C(67) S(45) 178.7(6)
C(65) S(43) C(67) C(66) -1.4(8)
C(67) S(43) C(65) S(41) -176.9(7)
C(67) S(43) C(65) S(42) 3.5(7)
Pd(5) S(44) C(66) S(42) -179.9(4)
Pd(5) S(44) C(66) C(67) 0.9(9)
Pd(5) S(45) C(67) S(43) -178.1(5)
Pd(5) S(45) C(67) C(66) 2.0(9)
Pd(5) S(46) C(68) S(48) 177.9(5)
Pd(5) S(46) C(68) C(69) -3.5(9)
Pd(5) S(47) C(69) S(49) -178.2(5)
Pd(5) S(47) C(69) C(68) -0.7(9)
C(68) S(48) C(70) S(49) 2.2(6)
C(68) S(48) C(70) S(50) -177.3(7)
C(70) S(48) C(68) S(46) 177.8(6)
C(70) S(48) C(68) C(69) -1.0(8)
C(69) S(49) C(70) S(48) -2.4(6)
C(69) S(49) C(70) S(50) 177.1(7)
C(70) S(49) C(69) S(47) 179.4(6)
C(70) S(49) C(69) C(68) 1.8(8)
Fe(1) O(1) C(1) C(2) -179.0(5)
Fe(1) O(1) C(1) C(10) 0.6(9)
Fe(1) O(2) C(21) C(22) 172.9(6)
Fe(1) O(2) C(21) C(30) -7.9(13)
Fe(1) N(1) C(11) C(10) 2.3(11)
Fe(1) N(1) C(12) C(13) -174.1(6)
Fe(1) N(1) C(12) C(17) 3.8(7)
C(11) N(1) C(12) C(13) 8.7(11)
C(11) N(1) C(12) C(17) -173.3(6)
C(12) N(1) C(11) C(10) 179.1(7)
Fe(1) N(2) C(17) C(12) -1.8(8)
Fe(1) N(2) C(17) C(16) 176.0(5)
Fe(1) N(2) C(20) C(19) -177.7(6)
C(17) N(2) C(20) C(19) 1.1(11)
C(20) N(2) C(17) C(12) 179.3(6)
C(20) N(2) C(17) C(16) -2.9(10)
Fe(1) N(3) C(31) C(30) 3.3(12)
Fe(1) N(3) C(32) C(33) -178.5(6)
Fe(1) N(3) C(32) C(37) 1.0(8)
C(31) N(3) C(32) C(33) 7.2(12)
C(31) N(3) C(32) C(37) -173.2(7)
C(32) N(3) C(31) C(30) 176.9(8)
Fe(1) N(4) C(37) C(32) -1.4(9)
Fe(1) N(4) C(37) C(36) 178.8(6)
Fe(1) N(4) C(40) C(39) -178.4(6)
C(37) N(4) C(40) C(39) 0.7(13)
C(40) N(4) C(37) C(32) 179.3(7)
C(40) N(4) C(37) C(36) -0.4(10)
O(1) C(1) C(2) C(3) 177.2(8)
O(1) C(1) C(10) C(9) -177.6(7)
O(1) C(1) C(10) C(11) 0.1(10)
C(2) C(1) C(10) C(9) 1.9(11)
C(2) C(1) C(10) C(11) 179.6(7)
C(10) C(1) C(2) C(3) -2.4(12)
C(1) C(2) C(3) C(4) 1.7(14)
C(2) C(3) C(4) C(5) -177.6(9)
C(2) C(3) C(4) C(9) -0.7(12)
C(3) C(4) C(5) C(6) -180.0(9)
C(3) C(4) C(9) C(8) -179.0(8)
C(3) C(4) C(9) C(10) 0.3(10)
C(5) C(4) C(9) C(8) -2.0(12)
C(5) C(4) C(9) C(10) 177.3(8)
C(9) C(4) C(5) C(6) 3.1(14)
C(4) C(5) C(6) C(7) -3.3(15)
C(5) C(6) C(7) C(8) 2.6(15)
C(6) C(7) C(8) C(9) -1.5(14)
C(7) C(8) C(9) C(4) 1.3(12)
C(7) C(8) C(9) C(10) -178.0(8)
C(4) C(9) C(10) C(1) -1.0(11)
C(4) C(9) C(10) C(11) -178.7(7)
C(8) C(9) C(10) C(1) 178.3(7)
C(8) C(9) C(10) C(11) 0.6(10)
C(1) C(10) C(11) N(1) -1.6(12)
C(9) C(10) C(11) N(1) 176.1(7)
N(1) C(12) C(13) C(14) -179.7(7)
N(1) C(12) C(17) N(2) -1.3(9)
N(1) C(12) C(17) C(16) -179.1(6)
C(13) C(12) C(17) N(2) 176.8(6)
C(13) C(12) C(17) C(16) -1.0(11)
C(17) C(12) C(13) C(14) 2.5(11)
C(12) C(13) C(14) C(15) -2.3(12)
C(13) C(14) C(15) C(16) 0.5(11)
C(14) C(15) C(16) C(17) 1.0(12)
C(14) C(15) C(16) C(18) 178.9(8)
C(15) C(16) C(17) N(2) -178.5(6)
C(15) C(16) C(17) C(12) -0.7(11)
C(15) C(16) C(18) C(19) 179.8(6)
C(17) C(16) C(18) C(19) -2.2(12)
C(18) C(16) C(17) N(2) 3.4(11)
C(18) C(16) C(17) C(12) -178.9(7)
C(16) C(18) C(19) C(20) 0.5(11)
C(18) C(19) C(20) N(2) 0.1(11)
O(2) C(21) C(22) C(23) -179.5(9)
O(2) C(21) C(30) C(29) -179.2(8)
O(2) C(21) C(30) C(31) 3.1(13)
C(22) C(21) C(30) C(29) -0.1(10)
C(22) C(21) C(30) C(31) -177.8(8)
C(30) C(21) C(22) C(23) 1.4(14)
C(21) C(22) C(23) C(24) -0.8(16)
C(22) C(23) C(24) C(25) 180.0(10)
C(22) C(23) C(24) C(29) -1.0(16)
C(23) C(24) C(25) C(26) -179.0(11)
C(23) C(24) C(29) C(28) -178.2(9)
C(23) C(24) C(29) C(30) 2.2(14)
C(25) C(24) C(29) C(28) 0.8(14)
C(25) C(24) C(29) C(30) -178.8(9)
C(29) C(24) C(25) C(26) 2.0(17)
C(24) C(25) C(26) C(27) -3.9(19)
C(25) C(26) C(27) C(28) 2.9(19)
C(26) C(27) C(28) C(29) -0.1(15)
C(27) C(28) C(29) C(24) -1.7(15)
C(27) C(28) C(29) C(30) 177.8(9)
C(24) C(29) C(30) C(21) -1.6(12)
C(24) C(29) C(30) C(31) 176.2(8)
C(28) C(29) C(30) C(21) 178.9(9)
C(28) C(29) C(30) C(31) -3.4(13)
C(21) C(30) C(31) N(3) -1.3(14)
C(29) C(30) C(31) N(3) -179.0(8)
N(3) C(32) C(33) C(34) -179.0(7)
N(3) C(32) C(37) N(4) 0.3(8)
N(3) C(32) C(37) C(36) -180.0(6)
C(33) C(32) C(37) N(4) 179.9(5)
C(33) C(32) C(37) C(36) -0.4(10)
C(37) C(32) C(33) C(34) 1.4(12)
C(32) C(33) C(34) C(35) -2.6(14)
C(33) C(34) C(35) C(36) 2.5(14)
C(34) C(35) C(36) C(37) -1.4(13)
C(34) C(35) C(36) C(38) 179.5(9)
C(35) C(36) C(37) N(4) -179.9(6)
C(35) C(36) C(37) C(32) 0.3(10)
C(35) C(36) C(38) C(39) -179.2(9)
C(37) C(36) C(38) C(39) 1.7(13)
C(38) C(36) C(37) N(4) -0.8(12)
C(38) C(36) C(37) C(32) 179.5(8)
C(36) C(38) C(39) C(40) -1.5(14)
C(38) C(39) C(40) N(4) 0.3(11)
S(2) C(42) C(43) S(3) 0.2(7)
S(2) C(42) C(43) S(5) 178.8(5)
S(4) C(42) C(43) S(3) 178.5(5)
S(4) C(42) C(43) S(5) -3.0(13)
S(6) C(44) C(45) S(7) -1.7(13)
S(6) C(44) C(45) S(9) 178.2(5)
S(8) C(44) C(45) S(7) 178.5(5)
S(8) C(44) C(45) S(9) -1.6(11)
S(12) C(48) C(49) S(13) -1.8(10)
S(12) C(48) C(49) S(15) 178.7(5)
S(14) C(48) C(49) S(13) 178.1(5)
S(14) C(48) C(49) S(15) -1.5(13)
S(16) C(50) C(51) S(17) -3.1(14)
S(16) C(50) C(51) S(19) 179.0(6)
S(18) C(50) C(51) S(17) 179.1(6)
S(18) C(50) C(51) S(19) 1.2(11)
S(22) C(54) C(55) S(23) -2.9(11)
S(22) C(54) C(55) S(25) 177.7(5)
S(24) C(54) C(55) S(23) 177.2(5)
S(24) C(54) C(55) S(25) -2.2(14)
S(26) C(56) C(57) S(27) 1.1(13)
S(26) C(56) C(57) S(29) -179.9(4)
S(28) C(56) C(57) S(27) -179.1(5)
S(28) C(56) C(57) S(29) -0.1(9)
S(32) C(60) C(61) S(33) -2.1(11)
S(32) C(60) C(61) S(35) 176.4(5)
S(34) C(60) C(61) S(33) 176.6(5)
S(34) C(60) C(61) S(35) -4.9(13)
S(36) C(62) C(63) S(37) 2.2(14)
S(36) C(62) C(63) S(39) 179.9(4)
S(38) C(62) C(63) S(37) -178.0(6)
S(38) C(62) C(63) S(39) -0.3(8)
S(42) C(66) C(67) S(43) -1.3(10)
S(42) C(66) C(67) S(45) 178.6(5)
S(44) C(66) C(67) S(43) 177.9(5)
S(44) C(66) C(67) S(45) -2.2(13)
S(46) C(68) C(69) S(47) 3.1(13)
S(46) C(68) C(69) S(49) -179.4(5)
S(48) C(68) C(69) S(47) -178.1(5)
S(48) C(68) C(69) S(49) -0.6(10)
