#------------------------------------------------------------------------------
#$Date: 2020-08-07 05:55:29 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/35/2243526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243526
loop_
_publ_author_name
'Mohamed, Ahmed Said'
'Jourdain, Isabelle'
'Knorr, Michael'
'Brieger, Lukas'
'Strohmann, Carsten'
_publ_section_title
;
 Crystal structure of
 {μ₂-1,2-bis[(4-methylphenylsulfanyl]-3-oxoprop-1-ene-1,3-diyl-1:2κ²C³:C¹}dicarbonyl-1κ²C-[μ₂-methylenebis(diphenylphosphane)-1:2κ²P:P'](triphenylphosphane-2κP)ironplatinum(Fe---Pt),
 [(OC)₂Fe(μ-dppm){μ-C(=O)C(4-MeC₆H₄SCH₂)=CCH₂SC₆H₄Me-4}Pt(PPh₃)]
;
_journal_coeditor_code           PK2630
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1087
_journal_page_last               1091
_journal_paper_doi               10.1107/S2056989020007859
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Fe Pt (C19 H18 O S2) (C18 H15 P) (C25 H22 P2) (C O)2]'
_chemical_formula_moiety         'C64 H55 Fe O3 P3 Pt S2'
_chemical_formula_sum            'C64 H55 Fe O3 P3 Pt S2'
_chemical_formula_weight         1280.05
_chemical_name_systematic
{μ₂-1,2-Bis[(4-methylphenylsulfanyl]-3-oxoprop-1-ene-1,3-diyl-1:2C³:C¹}dicarbonyl-1κ²C-[μ₂-methylenebis(diphenylphosphane)-1:2κ²P:P'](triphenylphosphane-2κP)ironplatinum(Fe---Pt)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.970(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0071(6)
_cell_length_b                   36.1737(15)
_cell_length_c                   13.6980(6)
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7340
_cell_measurement_theta_min      2.7140
_cell_volume                     5517.5(5)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         2.234
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro;  Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0274P)²+0.5475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                8245
_reflns_number_total             10566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2630sup1.cif
_cod_data_source_block           I
_cod_database_code               2243526
_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   0.540
_shelx_estimated_absorpt_t_max   0.862
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.33424(2) 0.62472(2) 0.31155(2) 0.01386(6) Uani d 1 . .
Fe Fe1 0.52875(5) 0.66228(2) 0.35654(4) 0.01541(14) Uani d 1 . .
S S1 0.51458(12) 0.61606(4) 0.02018(9) 0.0335(3) Uani d 1 . .
S S2 0.19884(11) 0.69548(4) 0.12684(8) 0.0242(3) Uani d 1 . .
P P1 0.60180(10) 0.64353(3) 0.52099(8) 0.0160(3) Uani d 1 . .
P P2 0.36370(10) 0.60649(3) 0.47912(8) 0.0136(2) Uani d 1 . .
P P3 0.16428(10) 0.59290(3) 0.21914(8) 0.0166(3) Uani d 1 . .
O O1 0.3898(3) 0.72834(9) 0.3663(2) 0.0305(8) Uani d 1 . .
O O2 0.7452(3) 0.70095(9) 0.3644(3) 0.0331(8) Uani d 1 . .
O O3 0.6059(3) 0.58365(9) 0.3412(2) 0.0226(7) Uani d 1 . .
C C1 0.3927(4) 0.64918(12) 0.2048(3) 0.0167(10) Uani d 1 . .
C C2 0.5040(4) 0.63378(12) 0.2148(3) 0.0184(10) Uani d 1 . .
C C3 0.5576(4) 0.61346(14) 0.3138(3) 0.0199(11) Uani d 1 . .
C C4 0.5728(4) 0.64158(13) 0.1445(3) 0.0214(10) Uani d 1 . .
H H4A 0.656425 0.635059 0.181663 0.026 Uiso calc 1 . .
H H4B 0.569106 0.667854 0.129478 0.026 Uiso calc 1 . .
C C5 0.5750(4) 0.57103(14) 0.0594(3) 0.0284(12) Uani d 1 . .
C C6 0.5322(5) 0.54791(15) 0.1179(4) 0.0356(13) Uani d 1 . .
H H6 0.469522 0.555719 0.137208 0.043 Uiso calc 1 . .
C C7 0.5815(5) 0.51369(15) 0.1475(4) 0.0413(15) Uani d 1 . .
H H7 0.552057 0.498782 0.187748 0.050 Uiso calc 1 . .
C C8 0.6741(5) 0.50038(15) 0.1194(4) 0.0398(14) Uani d 1 . .
C C9 0.7145(5) 0.52324(16) 0.0597(4) 0.0436(15) Uani d 1 . .
H H9 0.775600 0.514984 0.038988 0.052 Uiso calc 1 . .
C C10 0.6673(5) 0.55811(16) 0.0295(4) 0.0364(14) Uani d 1 . .
H H10 0.696839 0.572966 -0.010742 0.044 Uiso calc 1 . .
C C11 0.7276(6) 0.46250(16) 0.1544(5) 0.065(2) Uani d 1 . .
H H11A 0.743383 0.459346 0.227930 0.097 Uiso calc 1 . .
H H11B 0.801292 0.460237 0.142632 0.097 Uiso calc 1 . .
H H11C 0.672116 0.443892 0.114692 0.097 Uiso calc 1 . .
C C12 0.3296(4) 0.67416(13) 0.1153(3) 0.0208(11) Uani d 1 . .
H H12A 0.305131 0.660195 0.050210 0.025 Uiso calc 1 . .
H H12B 0.384620 0.693322 0.112025 0.025 Uiso calc 1 . .
C C13 0.1237(4) 0.71380(13) -0.0009(3) 0.0213(11) Uani d 1 . .
C C14 0.1814(4) 0.72895(13) -0.0630(3) 0.0256(11) Uani d 1 . .
H H14 0.264781 0.728200 -0.039538 0.031 Uiso calc 1 . .
C C15 0.1159(4) 0.74513(14) -0.1592(3) 0.0299(12) Uani d 1 . .
H H15 0.156559 0.755564 -0.198448 0.036 Uiso calc 1 . .
C C16 -0.0078(4) 0.74615(13) -0.1983(3) 0.0264(11) Uani d 1 . .
C C17 -0.0649(4) 0.73051(14) -0.1363(3) 0.0286(12) Uani d 1 . .
H H17 -0.148331 0.730799 -0.160551 0.034 Uiso calc 1 . .
C C18 -0.0010(4) 0.71470(13) -0.0406(3) 0.0252(11) Uani d 1 . .
H H18 -0.041978 0.704399 -0.001440 0.030 Uiso calc 1 . .
C C19 -0.0794(5) 0.76391(16) -0.3034(4) 0.0428(15) Uani d 1 . .
H H19A -0.047412 0.787999 -0.306543 0.064 Uiso calc 1 . .
H H19B -0.161883 0.766129 -0.310870 0.064 Uiso calc 1 . .
H H19C -0.074281 0.748835 -0.359219 0.064 Uiso calc 1 . .
C C20 0.6604(4) 0.68613(13) 0.3621(3) 0.0230(11) Uani d 1 . .
C C21 0.4445(4) 0.70239(13) 0.3626(3) 0.0199(10) Uani d 1 . .
C C22 0.7607(4) 0.62972(13) 0.5705(3) 0.0176(10) Uani d 1 . .
C C23 0.8454(4) 0.65829(14) 0.5896(3) 0.0246(11) Uani d 1 . .
H H23 0.820210 0.682797 0.581983 0.030 Uiso calc 1 . .
C C24 0.9660(4) 0.65016(16) 0.6197(3) 0.0326(13) Uani d 1 . .
H H24 1.021532 0.669251 0.632344 0.039 Uiso calc 1 . .
C C25 1.0048(4) 0.61401(16) 0.6313(3) 0.0324(14) Uani d 1 . .
H H25 1.085863 0.608652 0.649885 0.039 Uiso calc 1 . .
C C26 0.9219(4) 0.58565(15) 0.6149(3) 0.0315(13) Uani d 1 . .
H H26 0.947659 0.561191 0.624560 0.038 Uiso calc 1 . .
C C27 0.8012(4) 0.59378(13) 0.5841(3) 0.0234(11) Uani d 1 . .
H H27 0.746189 0.574587 0.572385 0.028 Uiso calc 1 . .
C C28 0.6025(4) 0.67405(13) 0.6288(3) 0.0198(10) Uani d 1 . .
C C29 0.5891(5) 0.71186(14) 0.6141(4) 0.0324(13) Uani d 1 . .
H H29 0.581547 0.721995 0.549531 0.039 Uiso calc 1 . .
C C30 0.5869(5) 0.73480(15) 0.6941(4) 0.0423(15) Uani d 1 . .
H H30 0.577689 0.760181 0.683252 0.051 Uiso calc 1 . .
C C31 0.5983(5) 0.71993(16) 0.7901(4) 0.0358(13) Uani d 1 . .
H H31 0.595101 0.735182 0.843640 0.043 Uiso calc 1 . .
C C32 0.6144(5) 0.68300(15) 0.8061(4) 0.0344(13) Uani d 1 . .
H H32 0.623800 0.673087 0.871411 0.041 Uiso calc 1 . .
C C33 0.6168(4) 0.65998(13) 0.7268(3) 0.0250(11) Uani d 1 . .
H H33 0.628129 0.634720 0.739143 0.030 Uiso calc 1 . .
C C34 0.5268(4) 0.60132(12) 0.5404(3) 0.0150(10) Uani d 1 . .
H H34A 0.552067 0.580369 0.509554 0.018 Uiso calc 1 . .
H H34B 0.549824 0.596640 0.615122 0.018 Uiso calc 1 . .
C C35 0.3097(4) 0.56202(12) 0.5064(3) 0.0160(10) Uani d 1 . .
C C36 0.1925(4) 0.55998(13) 0.5041(3) 0.0218(11) Uani d 1 . .
H H36 0.144301 0.580982 0.488889 0.026 Uiso calc 1 . .
C C37 0.1481(5) 0.52697(14) 0.5244(3) 0.0289(12) Uani d 1 . .
H H37 0.069837 0.525755 0.522178 0.035 Uiso calc 1 . .
C C38 0.2195(5) 0.49550(14) 0.5482(4) 0.0326(13) Uani d 1 . .
H H38 0.189317 0.473274 0.561975 0.039 Uiso calc 1 . .
C C39 0.3353(5) 0.49742(13) 0.5512(3) 0.0283(12) Uani d 1 . .
H H39 0.383817 0.476506 0.567991 0.034 Uiso calc 1 . .
C C40 0.3792(4) 0.53025(13) 0.5296(3) 0.0216(11) Uani d 1 . .
H H40 0.457018 0.531125 0.530449 0.026 Uiso calc 1 . .
C C41 0.3264(4) 0.63622(12) 0.5696(3) 0.0173(10) Uani d 1 . .
C C42 0.2880(4) 0.67210(13) 0.5430(3) 0.0237(11) Uani d 1 . .
H H42 0.276531 0.680940 0.476120 0.028 Uiso calc 1 . .
C C43 0.2662(5) 0.69537(14) 0.6159(4) 0.0348(13) Uani d 1 . .
H H43 0.240436 0.719544 0.597655 0.042 Uiso calc 1 . .
C C44 0.2831(4) 0.68214(15) 0.7138(4) 0.0334(13) Uani d 1 . .
H H44 0.269937 0.697685 0.762477 0.040 Uiso calc 1 . .
C C45 0.3193(4) 0.64629(15) 0.7419(3) 0.0295(12) Uani d 1 . .
H H45 0.328276 0.637497 0.808180 0.035 Uiso calc 1 . .
C C46 0.3421(4) 0.62350(13) 0.6706(3) 0.0203(10) Uani d 1 . .
H H46 0.368134 0.599408 0.689833 0.024 Uiso calc 1 . .
C C47 0.1854(4) 0.54327(12) 0.2099(3) 0.0190(10) Uani d 1 . .
C C48 0.0931(4) 0.52009(13) 0.1484(3) 0.0258(11) Uani d 1 . .
H H48 0.018084 0.530064 0.109826 0.031 Uiso calc 1 . .
C C49 0.1112(5) 0.48275(14) 0.1440(4) 0.0328(13) Uani d 1 . .
H H49 0.047654 0.467587 0.104805 0.039 Uiso calc 1 . .
C C50 0.2232(5) 0.46751(15) 0.1974(4) 0.0367(14) Uani d 1 . .
H H50 0.234927 0.442181 0.194608 0.044 Uiso calc 1 . .
C C51 0.3172(5) 0.49003(15) 0.2546(4) 0.0359(13) Uani d 1 . .
H H51 0.393402 0.480116 0.288828 0.043 Uiso calc 1 . .
C C52 0.2979(4) 0.52767(13) 0.2611(3) 0.0227(11) Uani d 1 . .
H H52 0.361714 0.542713 0.300490 0.027 Uiso calc 1 . .
C C53 0.0484(4) 0.60009(13) 0.2734(3) 0.0186(10) Uani d 1 . .
C C54 0.0450(4) 0.63486(13) 0.3149(3) 0.0231(11) Uani d 1 . .
H H54 0.102310 0.652383 0.316344 0.028 Uiso calc 1 . .
C C55 -0.0423(4) 0.64388(14) 0.3541(3) 0.0281(12) Uani d 1 . .
H H55 -0.043485 0.667238 0.382068 0.034 Uiso calc 1 . .
C C56 -0.1277(4) 0.61781(14) 0.3515(3) 0.0294(12) Uani d 1 . .
H H56 -0.185895 0.623613 0.378580 0.035 Uiso calc 1 . .
C C57 -0.1272(4) 0.58350(14) 0.3091(3) 0.0256(12) Uani d 1 . .
H H57 -0.186297 0.566375 0.305649 0.031 Uiso calc 1 . .
C C58 -0.0381(4) 0.57431(14) 0.2713(3) 0.0235(11) Uani d 1 . .
H H58 -0.036596 0.550782 0.244489 0.028 Uiso calc 1 . .
C C59 0.0822(4) 0.60429(12) 0.0805(3) 0.0188(10) Uani d 1 . .
C C60 -0.0369(4) 0.61515(12) 0.0426(3) 0.0223(11) Uani d 1 . .
H H60 -0.077921 0.616660 0.088156 0.027 Uiso calc 1 . .
C C61 -0.0950(4) 0.62378(14) -0.0626(3) 0.0298(12) Uani d 1 . .
H H61 -0.175186 0.630961 -0.087322 0.036 Uiso calc 1 . .
C C62 -0.0358(5) 0.62189(14) -0.1314(3) 0.0312(12) Uani d 1 . .
H H62 -0.074977 0.628004 -0.201958 0.037 Uiso calc 1 . .
C C63 0.0821(5) 0.61082(14) -0.0938(3) 0.0299(12) Uani d 1 . .
H H63 0.122595 0.609225 -0.139794 0.036 Uiso calc 1 . .
C C64 0.1415(4) 0.60201(13) 0.0108(3) 0.0244(11) Uani d 1 . .
H H64 0.221358 0.594538 0.034901 0.029 Uiso calc 1 . .
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'
Fe Fe 0.3463 0.8444 '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'
Pt Pt -1.7033 8.3905 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Pt1 Fe1 . . 97.26(3) ?
P3 Pt1 Fe1 . . 161.46(3) ?
P3 Pt1 P2 . . 100.53(4) ?
C1 Pt1 Fe1 . . 54.44(12) ?
C1 Pt1 P2 . . 151.36(12) ?
C1 Pt1 P3 . . 107.33(12) ?
P1 Fe1 Pt1 . . 93.50(4) ?
C1 Fe1 Pt1 . . 50.30(11) ?
C1 Fe1 P1 . . 141.85(12) ?
C2 Fe1 Pt1 . . 73.72(12) ?
C2 Fe1 P1 . . 130.91(13) ?
C2 Fe1 C1 . . 38.35(16) ?
C3 Fe1 Pt1 . . 72.18(13) ?
C3 Fe1 P1 . . 88.88(13) ?
C3 Fe1 C1 . . 70.43(18) ?
C3 Fe1 C2 . . 42.03(17) ?
C20 Fe1 Pt1 . . 168.78(14) ?
C20 Fe1 P1 . . 95.66(14) ?
C20 Fe1 C1 . . 119.19(18) ?
C20 Fe1 C2 . . 95.33(18) ?
C20 Fe1 C3 . . 101.5(2) ?
C20 Fe1 C21 . . 96.5(2) ?
C21 Fe1 Pt1 . . 87.76(14) ?
C21 Fe1 P1 . . 102.63(13) ?
C21 Fe1 C1 . . 89.16(18) ?
C21 Fe1 C2 . . 123.33(18) ?
C21 Fe1 C3 . . 157.6(2) ?
C5 S1 C4 . . 102.1(2) ?
C13 S2 C12 . . 102.2(2) ?
C22 P1 Fe1 . . 115.03(13) ?
C22 P1 C28 . . 100.05(19) ?
C22 P1 C34 . . 102.6(2) ?
C28 P1 Fe1 . . 121.17(15) ?
C28 P1 C34 . . 103.71(19) ?
C34 P1 Fe1 . . 112.02(13) ?
C34 P2 Pt1 . . 103.14(13) ?
C35 P2 Pt1 . . 121.79(13) ?
C35 P2 C34 . . 102.5(2) ?
C41 P2 Pt1 . . 121.93(15) ?
C41 P2 C34 . . 103.99(19) ?
C41 P2 C35 . . 100.66(19) ?
C47 P3 Pt1 . . 114.72(15) ?
C47 P3 C53 . . 108.4(2) ?
C47 P3 C59 . . 100.6(2) ?
C53 P3 Pt1 . . 111.32(15) ?
C53 P3 C59 . . 101.2(2) ?
C59 P3 Pt1 . . 119.15(15) ?
Pt1 C1 Fe1 . . 75.25(13) ?
C2 C1 Pt1 . . 109.1(3) ?
C2 C1 Fe1 . . 69.2(2) ?
C2 C1 C12 . . 119.6(4) ?
C12 C1 Pt1 . . 130.5(3) ?
C12 C1 Fe1 . . 129.0(3) ?
C1 C2 Fe1 . . 72.5(2) ?
C1 C2 C3 . . 111.2(4) ?
C1 C2 C4 . . 126.2(4) ?
C3 C2 Fe1 . . 62.1(2) ?
C3 C2 C4 . . 121.9(4) ?
C4 C2 Fe1 . . 124.8(3) ?
O3 C3 Fe1 . . 146.8(3) ?
O3 C3 C2 . . 136.5(4) ?
C2 C3 Fe1 . . 75.8(3) ?
S1 C4 H4A . . 109.0 ?
S1 C4 H4B . . 109.0 ?
C2 C4 S1 . . 112.9(3) ?
C2 C4 H4A . . 109.0 ?
C2 C4 H4B . . 109.0 ?
H4A C4 H4B . . 107.8 ?
C6 C5 S1 . . 121.9(4) ?
C6 C5 C10 . . 118.4(5) ?
C10 C5 S1 . . 119.7(4) ?
C5 C6 H6 . . 119.8 ?
C7 C6 C5 . . 120.4(5) ?
C7 C6 H6 . . 119.8 ?
C6 C7 H7 . . 118.9 ?
C6 C7 C8 . . 122.2(5) ?
C8 C7 H7 . . 118.9 ?
C7 C8 C11 . . 121.0(5) ?
C9 C8 C7 . . 116.9(5) ?
C9 C8 C11 . . 122.1(5) ?
C8 C9 H9 . . 118.9 ?
C8 C9 C10 . . 122.2(5) ?
C10 C9 H9 . . 118.9 ?
C5 C10 H10 . . 120.0 ?
C9 C10 C5 . . 119.9(5) ?
C9 C10 H10 . . 120.0 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11B . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
S2 C12 H12A . . 109.1 ?
S2 C12 H12B . . 109.1 ?
C1 C12 S2 . . 112.3(3) ?
C1 C12 H12A . . 109.1 ?
C1 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.9 ?
C14 C13 S2 . . 124.4(4) ?
C18 C13 S2 . . 118.1(3) ?
C18 C13 C14 . . 117.5(4) ?
C13 C14 H14 . . 119.6 ?
C15 C14 C13 . . 120.7(4) ?
C15 C14 H14 . . 119.6 ?
C14 C15 H15 . . 119.1 ?
C16 C15 C14 . . 121.7(4) ?
C16 C15 H15 . . 119.1 ?
C15 C16 C17 . . 117.2(4) ?
C15 C16 C19 . . 121.7(4) ?
C17 C16 C19 . . 121.1(5) ?
C16 C17 H17 . . 119.2 ?
C18 C17 C16 . . 121.6(5) ?
C18 C17 H17 . . 119.2 ?
C13 C18 H18 . . 119.4 ?
C17 C18 C13 . . 121.2(4) ?
C17 C18 H18 . . 119.4 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O2 C20 Fe1 . . 178.7(4) ?
O1 C21 Fe1 . . 179.9(5) ?
C23 C22 P1 . . 116.6(4) ?
C27 C22 P1 . . 124.9(4) ?
C27 C22 C23 . . 118.4(4) ?
C22 C23 H23 . . 119.9 ?
C24 C23 C22 . . 120.3(5) ?
C24 C23 H23 . . 119.9 ?
C23 C24 H24 . . 119.7 ?
C25 C24 C23 . . 120.5(5) ?
C25 C24 H24 . . 119.7 ?
C24 C25 H25 . . 120.2 ?
C24 C25 C26 . . 119.5(5) ?
C26 C25 H25 . . 120.2 ?
C25 C26 H26 . . 120.0 ?
C27 C26 C25 . . 119.9(5) ?
C27 C26 H26 . . 120.0 ?
C22 C27 C26 . . 121.3(5) ?
C22 C27 H27 . . 119.3 ?
C26 C27 H27 . . 119.3 ?
C29 C28 P1 . . 120.7(3) ?
C29 C28 C33 . . 118.0(4) ?
C33 C28 P1 . . 121.2(4) ?
C28 C29 H29 . . 119.5 ?
C28 C29 C30 . . 120.9(5) ?
C30 C29 H29 . . 119.5 ?
C29 C30 H30 . . 120.1 ?
C31 C30 C29 . . 119.8(5) ?
C31 C30 H30 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C32 C31 C30 . . 119.8(5) ?
C32 C31 H31 . . 120.1 ?
C31 C32 H32 . . 119.6 ?
C31 C32 C33 . . 120.7(5) ?
C33 C32 H32 . . 119.6 ?
C28 C33 H33 . . 119.6 ?
C32 C33 C28 . . 120.7(5) ?
C32 C33 H33 . . 119.6 ?
P1 C34 H34A . . 109.6 ?
P1 C34 H34B . . 109.6 ?
P2 C34 P1 . . 110.3(2) ?
P2 C34 H34A . . 109.6 ?
P2 C34 H34B . . 109.6 ?
H34A C34 H34B . . 108.1 ?
C36 C35 P2 . . 118.3(3) ?
C40 C35 P2 . . 123.3(3) ?
C40 C35 C36 . . 118.5(4) ?
C35 C36 H36 . . 119.9 ?
C37 C36 C35 . . 120.2(5) ?
C37 C36 H36 . . 119.9 ?
C36 C37 H37 . . 119.8 ?
C36 C37 C38 . . 120.4(5) ?
C38 C37 H37 . . 119.8 ?
C37 C38 H38 . . 120.2 ?
C39 C38 C37 . . 119.6(5) ?
C39 C38 H38 . . 120.2 ?
C38 C39 H39 . . 120.0 ?
C38 C39 C40 . . 120.1(5) ?
C40 C39 H39 . . 120.0 ?
C35 C40 H40 . . 119.4 ?
C39 C40 C35 . . 121.2(4) ?
C39 C40 H40 . . 119.4 ?
C42 C41 P2 . . 121.3(3) ?
C42 C41 C46 . . 118.5(4) ?
C46 C41 P2 . . 120.1(3) ?
C41 C42 H42 . . 119.7 ?
C41 C42 C43 . . 120.6(4) ?
C43 C42 H42 . . 119.7 ?
C42 C43 H43 . . 120.3 ?
C44 C43 C42 . . 119.3(5) ?
C44 C43 H43 . . 120.3 ?
C43 C44 H44 . . 119.3 ?
C43 C44 C45 . . 121.3(4) ?
C45 C44 H44 . . 119.3 ?
C44 C45 H45 . . 120.3 ?
C44 C45 C46 . . 119.4(4) ?
C46 C45 H45 . . 120.3 ?
C41 C46 H46 . . 119.6 ?
C45 C46 C41 . . 120.8(4) ?
C45 C46 H46 . . 119.6 ?
C48 C47 P3 . . 122.3(4) ?
C52 C47 P3 . . 120.0(3) ?
C52 C47 C48 . . 117.7(4) ?
C47 C48 H48 . . 119.5 ?
C49 C48 C47 . . 121.0(5) ?
C49 C48 H48 . . 119.5 ?
C48 C49 H49 . . 119.8 ?
C48 C49 C50 . . 120.5(5) ?
C50 C49 H49 . . 119.8 ?
C49 C50 H50 . . 120.2 ?
C51 C50 C49 . . 119.6(5) ?
C51 C50 H50 . . 120.2 ?
C50 C51 H51 . . 120.1 ?
C50 C51 C52 . . 119.8(5) ?
C52 C51 H51 . . 120.1 ?
C47 C52 C51 . . 121.3(4) ?
C47 C52 H52 . . 119.3 ?
C51 C52 H52 . . 119.3 ?
C54 C53 P3 . . 116.1(3) ?
C54 C53 C58 . . 118.7(4) ?
C58 C53 P3 . . 125.1(4) ?
C53 C54 H54 . . 119.5 ?
C55 C54 C53 . . 121.0(5) ?
C55 C54 H54 . . 119.5 ?
C54 C55 H55 . . 120.3 ?
C56 C55 C54 . . 119.4(5) ?
C56 C55 H55 . . 120.3 ?
C55 C56 H56 . . 119.8 ?
C57 C56 C55 . . 120.5(4) ?
C57 C56 H56 . . 119.8 ?
C56 C57 H57 . . 120.0 ?
C56 C57 C58 . . 120.0(5) ?
C58 C57 H57 . . 120.0 ?
C53 C58 C57 . . 120.4(5) ?
C53 C58 H58 . . 119.8 ?
C57 C58 H58 . . 119.8 ?
C60 C59 P3 . . 122.2(3) ?
C60 C59 C64 . . 118.9(4) ?
C64 C59 P3 . . 118.9(3) ?
C59 C60 H60 . . 119.9 ?
C61 C60 C59 . . 120.2(4) ?
C61 C60 H60 . . 119.9 ?
C60 C61 H61 . . 119.6 ?
C62 C61 C60 . . 120.9(5) ?
C62 C61 H61 . . 119.6 ?
C61 C62 H62 . . 120.6 ?
C63 C62 C61 . . 118.8(4) ?
C63 C62 H62 . . 120.6 ?
C62 C63 H63 . . 119.4 ?
C62 C63 C64 . . 121.1(4) ?
C64 C63 H63 . . 119.4 ?
C59 C64 H64 . . 119.9 ?
C63 C64 C59 . . 120.1(4) ?
C63 C64 H64 . . 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 Fe1 . 2.5697(6) y
Pt1 P2 . 2.2850(10) y
Pt1 P3 . 2.2714(12) y
Pt1 C1 . 2.045(4) y
Fe1 P1 . 2.1966(12) y
Fe1 C1 . 2.162(4) y
Fe1 C2 . 2.119(4) y
Fe1 C3 . 1.932(5) y
Fe1 C20 . 1.777(5) y
Fe1 C21 . 1.789(5) y
S1 C4 . 1.830(4) ?
S1 C5 . 1.782(5) ?
S2 C12 . 1.808(4) ?
S2 C13 . 1.771(4) ?
P1 C22 . 1.839(4) ?
P1 C28 . 1.841(4) ?
P1 C34 . 1.842(4) ?
P2 C34 . 1.829(4) ?
P2 C35 . 1.824(4) ?
P2 C41 . 1.819(4) ?
P3 C47 . 1.824(5) ?
P3 C53 . 1.824(4) ?
P3 C59 . 1.830(4) ?
O1 C21 . 1.157(5) ?
O2 C20 . 1.141(5) ?
O3 C3 . 1.216(5) y
C1 C2 . 1.407(6) y
C1 C12 . 1.483(6) ?
C2 C3 . 1.464(6) ?
C2 C4 . 1.511(5) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.384(6) ?
C5 C10 . 1.397(6) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.367(7) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.392(7) ?
C8 C9 . 1.373(7) ?
C8 C11 . 1.513(7) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.381(7) ?
C10 H10 . 0.9300 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.394(6) ?
C13 C18 . 1.390(6) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.387(6) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.378(6) ?
C16 C17 . 1.395(6) ?
C16 C19 . 1.516(6) ?
C17 H17 . 0.9300 ?
C17 C18 . 1.373(6) ?
C18 H18 . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C22 C23 . 1.404(6) ?
C22 C27 . 1.376(6) ?
C23 H23 . 0.9300 ?
C23 C24 . 1.381(6) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.377(7) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.388(7) ?
C26 H26 . 0.9300 ?
C26 C27 . 1.382(6) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.383(6) ?
C28 C33 . 1.385(6) ?
C29 H29 . 0.9300 ?
C29 C30 . 1.383(6) ?
C30 H30 . 0.9300 ?
C30 C31 . 1.379(7) ?
C31 H31 . 0.9300 ?
C31 C32 . 1.356(7) ?
C32 H32 . 0.9300 ?
C32 C33 . 1.378(6) ?
C33 H33 . 0.9300 ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 C36 . 1.399(6) ?
C35 C40 . 1.385(6) ?
C36 H36 . 0.9300 ?
C36 C37 . 1.378(6) ?
C37 H37 . 0.9300 ?
C37 C38 . 1.388(7) ?
C38 H38 . 0.9300 ?
C38 C39 . 1.376(7) ?
C39 H39 . 0.9300 ?
C39 C40 . 1.377(6) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.380(6) ?
C41 C46 . 1.402(6) ?
C42 H42 . 0.9300 ?
C42 C43 . 1.404(6) ?
C43 H43 . 0.9300 ?
C43 C44 . 1.366(6) ?
C44 H44 . 0.9300 ?
C44 C45 . 1.376(7) ?
C45 H45 . 0.9300 ?
C45 C46 . 1.381(6) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.394(6) ?
C47 C52 . 1.388(6) ?
C48 H48 . 0.9300 ?
C48 C49 . 1.373(7) ?
C49 H49 . 0.9300 ?
C49 C50 . 1.382(7) ?
C50 H50 . 0.9300 ?
C50 C51 . 1.374(7) ?
C51 H51 . 0.9300 ?
C51 C52 . 1.389(6) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.387(6) ?
C53 C58 . 1.389(6) ?
C54 H54 . 0.9300 ?
C54 C55 . 1.384(6) ?
C55 H55 . 0.9300 ?
C55 C56 . 1.383(7) ?
C56 H56 . 0.9300 ?
C56 C57 . 1.371(7) ?
C57 H57 . 0.9300 ?
C57 C58 . 1.391(6) ?
C58 H58 . 0.9300 ?
C59 C60 . 1.383(6) ?
C59 C64 . 1.390(6) ?
C60 H60 . 0.9300 ?
C60 C61 . 1.382(6) ?
C61 H61 . 0.9300 ?
C61 C62 . 1.378(6) ?
C62 H62 . 0.9300 ?
C62 C63 . 1.372(7) ?
C63 H63 . 0.9300 ?
C63 C64 . 1.379(6) ?
C64 H64 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15 O1 4_575 0.93 2.67 3.316(6) 127.5 yes
C34 H34A O3 . 0.97 2.62 3.271(5) 124.6 yes
C39 H39 O3 3_666 0.93 2.49 3.239(6) 138.1 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pt1 P2 C34 P1 . . . . 52.0(2) ?
Pt1 P2 C35 C36 . . . . -87.5(3) ?
Pt1 P2 C35 C40 . . . . 92.7(4) ?
Pt1 P2 C41 C42 . . . . -5.3(4) ?
Pt1 P2 C41 C46 . . . . 177.8(3) ?
Pt1 P3 C47 C48 . . . . -174.1(3) ?
Pt1 P3 C47 C52 . . . . 2.6(4) ?
Pt1 P3 C53 C54 . . . . 34.5(4) ?
Pt1 P3 C53 C58 . . . . -148.9(3) ?
Pt1 P3 C59 C60 . . . . -122.1(4) ?
Pt1 P3 C59 C64 . . . . 57.8(4) ?
Pt1 C1 C2 Fe1 . . . . -65.2(2) ?
Pt1 C1 C2 C3 . . . . -15.6(4) ?
Pt1 C1 C2 C4 . . . . 174.2(3) ?
Pt1 C1 C12 S2 . . . . 18.9(5) ?
Fe1 P1 C22 C23 . . . . 72.6(3) ?
Fe1 P1 C22 C27 . . . . -103.6(3) ?
Fe1 P1 C28 C29 . . . . -18.2(5) ?
Fe1 P1 C28 C33 . . . . 162.1(3) ?
Fe1 P1 C34 P2 . . . . -48.1(2) ?
Fe1 C1 C2 C3 . . . . 49.6(3) ?
Fe1 C1 C2 C4 . . . . -120.6(4) ?
Fe1 C1 C12 S2 . . . . -86.2(4) ?
Fe1 C2 C3 O3 . . . . -170.8(6) ?
Fe1 C2 C4 S1 . . . . -172.3(2) ?
S1 C5 C6 C7 . . . . -179.4(4) ?
S1 C5 C10 C9 . . . . 180.0(4) ?
S2 C13 C14 C15 . . . . -175.3(4) ?
S2 C13 C18 C17 . . . . 176.1(4) ?
P1 C22 C23 C24 . . . . -175.4(3) ?
P1 C22 C27 C26 . . . . 175.5(3) ?
P1 C28 C29 C30 . . . . 178.5(4) ?
P1 C28 C33 C32 . . . . -178.5(4) ?
P2 C35 C36 C37 . . . . -179.9(3) ?
P2 C35 C40 C39 . . . . 179.0(3) ?
P2 C41 C42 C43 . . . . -176.3(4) ?
P2 C41 C46 C45 . . . . 177.1(3) ?
P3 C47 C48 C49 . . . . -179.2(3) ?
P3 C47 C52 C51 . . . . -179.3(3) ?
P3 C53 C54 C55 . . . . 177.3(3) ?
P3 C53 C58 C57 . . . . -175.9(3) ?
P3 C59 C60 C61 . . . . 179.5(4) ?
P3 C59 C64 C63 . . . . -179.3(4) ?
C1 C2 C3 Fe1 . . . . -55.2(3) ?
C1 C2 C3 O3 . . . . 134.0(6) ?
C1 C2 C4 S1 . . . . -79.3(5) ?
C2 C1 C12 S2 . . . . -172.5(3) ?
C3 C2 C4 S1 . . . . 111.4(4) ?
C4 S1 C5 C6 . . . . 72.5(4) ?
C4 S1 C5 C10 . . . . -108.5(4) ?
C4 C2 C3 Fe1 . . . . 115.5(4) ?
C4 C2 C3 O3 . . . . -55.3(8) ?
C5 S1 C4 C2 . . . . -78.1(4) ?
C5 C6 C7 C8 . . . . -1.0(8) ?
C6 C5 C10 C9 . . . . -0.9(7) ?
C6 C7 C8 C9 . . . . -0.2(8) ?
C6 C7 C8 C11 . . . . 179.4(5) ?
C7 C8 C9 C10 . . . . 0.8(8) ?
C8 C9 C10 C5 . . . . -0.3(8) ?
C10 C5 C6 C7 . . . . 1.6(7) ?
C11 C8 C9 C10 . . . . -178.7(5) ?
C12 S2 C13 C14 . . . . -36.3(5) ?
C12 S2 C13 C18 . . . . 146.7(4) ?
C12 C1 C2 Fe1 . . . . 124.0(4) ?
C12 C1 C2 C3 . . . . 173.6(4) ?
C12 C1 C2 C4 . . . . 3.3(7) ?
C13 S2 C12 C1 . . . . -166.4(3) ?
C13 C14 C15 C16 . . . . -1.5(8) ?
C14 C13 C18 C17 . . . . -1.1(7) ?
C14 C15 C16 C17 . . . . 0.6(7) ?
C14 C15 C16 C19 . . . . 179.8(5) ?
C15 C16 C17 C18 . . . . -0.1(7) ?
C16 C17 C18 C13 . . . . 0.4(8) ?
C18 C13 C14 C15 . . . . 1.7(7) ?
C19 C16 C17 C18 . . . . -179.3(5) ?
C22 P1 C28 C29 . . . . 109.4(4) ?
C22 P1 C28 C33 . . . . -70.4(4) ?
C22 P1 C34 P2 . . . . -172.0(2) ?
C22 C23 C24 C25 . . . . 0.1(6) ?
C23 C22 C27 C26 . . . . -0.6(6) ?
C23 C24 C25 C26 . . . . -1.6(7) ?
C24 C25 C26 C27 . . . . 2.0(7) ?
C25 C26 C27 C22 . . . . -0.9(7) ?
C27 C22 C23 C24 . . . . 1.0(6) ?
C28 P1 C22 C23 . . . . -58.9(3) ?
C28 P1 C22 C27 . . . . 124.9(4) ?
C28 P1 C34 P2 . . . . 84.2(2) ?
C28 C29 C30 C31 . . . . 0.1(8) ?
C29 C28 C33 C32 . . . . 1.8(7) ?
C29 C30 C31 C32 . . . . 1.4(8) ?
C30 C31 C32 C33 . . . . -1.4(8) ?
C31 C32 C33 C28 . . . . -0.2(8) ?
C33 C28 C29 C30 . . . . -1.7(7) ?
C34 P1 C22 C23 . . . . -165.5(3) ?
C34 P1 C22 C27 . . . . 18.3(4) ?
C34 P1 C28 C29 . . . . -144.9(4) ?
C34 P1 C28 C33 . . . . 35.3(4) ?
C34 P2 C35 C36 . . . . 158.2(3) ?
C34 P2 C35 C40 . . . . -21.6(4) ?
C34 P2 C41 C42 . . . . 110.2(4) ?
C34 P2 C41 C46 . . . . -66.6(4) ?
C35 P2 C34 P1 . . . . 179.29(19) ?
C35 P2 C41 C42 . . . . -143.8(4) ?
C35 P2 C41 C46 . . . . 39.3(4) ?
C35 C36 C37 C38 . . . . 0.6(6) ?
C36 C35 C40 C39 . . . . -0.8(6) ?
C36 C37 C38 C39 . . . . -0.1(7) ?
C37 C38 C39 C40 . . . . -0.8(7) ?
C38 C39 C40 C35 . . . . 1.3(7) ?
C40 C35 C36 C37 . . . . -0.1(6) ?
C41 P2 C34 P1 . . . . -76.2(2) ?
C41 P2 C35 C36 . . . . 51.1(3) ?
C41 P2 C35 C40 . . . . -128.7(4) ?
C41 C42 C43 C44 . . . . -0.1(7) ?
C42 C41 C46 C45 . . . . 0.2(7) ?
C42 C43 C44 C45 . . . . -1.1(8) ?
C43 C44 C45 C46 . . . . 1.8(7) ?
C44 C45 C46 C41 . . . . -1.3(7) ?
C46 C41 C42 C43 . . . . 0.5(7) ?
C47 P3 C53 C54 . . . . 161.5(3) ?
C47 P3 C53 C58 . . . . -21.8(4) ?
C47 P3 C59 C60 . . . . 111.6(4) ?
C47 P3 C59 C64 . . . . -68.5(4) ?
C47 C48 C49 C50 . . . . -2.6(7) ?
C48 C47 C52 C51 . . . . -2.3(6) ?
C48 C49 C50 C51 . . . . -0.5(7) ?
C49 C50 C51 C52 . . . . 2.1(7) ?
C50 C51 C52 C47 . . . . -0.6(7) ?
C52 C47 C48 C49 . . . . 3.9(6) ?
C53 P3 C47 C48 . . . . 60.8(4) ?
C53 P3 C47 C52 . . . . -122.4(3) ?
C53 P3 C59 C60 . . . . 0.3(4) ?
C53 P3 C59 C64 . . . . -179.9(4) ?
C53 C54 C55 C56 . . . . -0.3(7) ?
C54 C53 C58 C57 . . . . 0.7(6) ?
C54 C55 C56 C57 . . . . -0.9(7) ?
C55 C56 C57 C58 . . . . 1.9(7) ?
C56 C57 C58 C53 . . . . -1.9(7) ?
C58 C53 C54 C55 . . . . 0.4(6) ?
C59 P3 C47 C48 . . . . -44.9(4) ?
C59 P3 C47 C52 . . . . 131.8(3) ?
C59 P3 C53 C54 . . . . -93.2(3) ?
C59 P3 C53 C58 . . . . 83.5(4) ?
C59 C60 C61 C62 . . . . -0.3(8) ?
C60 C59 C64 C63 . . . . 0.6(7) ?
C60 C61 C62 C63 . . . . 0.8(8) ?
C61 C62 C63 C64 . . . . -0.6(8) ?
C62 C63 C64 C59 . . . . -0.1(8) ?
C64 C59 C60 C61 . . . . -0.4(7) ?

_cod_database_fobs_code 2243526
