Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_year ? _journal_page_first ? loop_ _publ_author_name _publ_author_address _publ_author_footnote C.E.Housecroft ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'Edwin C. Constable' ; ? # Address 2 ; ; ? # Footnote 2 ; 'Markus Neuburger' '' '' 'Sylvia Schaffner' '' '' ; E.J.Shardlow ; '' '' _publ_contact_author_name 'C. E. Housecroft' _publ_contact_author_address ; Departement of Chemistry University of Basel Spitalstrasse 51 Basel CH-4056 SWITZERLAND ; _publ_contact_author_email CATHERINE.HOUSECROFT@UNIBAS.CH _publ_section_title ; Formation of a [2+2]-heterotetranuclear macrocycle from reaction of a platina-homoditopic ligand with iron(II) ; _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ? _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? # PROCESSING SUMMARY (IUCr Office Use Only): _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ? _publ_contact_author_fax '+44 1865 285018' _publ_contact_author_phone '+44 1865 285024' # Check this file using the IUCr facility at: # http://journals.iucr.org/services/cif/checking/checkfull.html # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica C. The figures have been sent by mail. ; _publ_requested_category CO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name 'Prof William Clegg' data_ejsPurple_123k _database_code_depnum_ccdc_archive 'CCDC 254128' _audit_creation_date 04-10-08 _audit_creation_method CRYSTALS_ver_12.24 _oxford_structure_analysis_title ejsPurple_123k _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 13.8860(2) _cell_length_b 18.4187(2) _cell_length_c 24.1365(3) _cell_angle_alpha 90 _cell_angle_beta 94.6196(7) _cell_angle_gamma 90 _cell_volume 6153.15(13) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103 11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C55.50 H64.00 F12 Fe1 N8 O2 P4 Pt1' _chemical_formula_moiety 'C55.50 H64.00 F12 Fe1 N8 O2 P4 Pt1' _chemical_compound_source ? _chemical_formula_weight 1477.98 _cell_measurement_reflns_used 28395 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _cell_measurement_temperature 123 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_min 0.10 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 2964 _exptl_absorpt_coefficient_mu 2.694 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _exptl_absorpt_correction_T_min 0.70 _exptl_absorpt_correction_T_max 0.76 # Sheldrick geometric definitions 0.70 0.76 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' _computing_data_collection 'COLLECT (Nonius BV, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _computing_structure_solution 'SIR92 (Altomare et al, 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 123 _diffrn_reflns_number 55770 _reflns_number_total 14640 _diffrn_reflns_av_R_equivalents 0.076 # Number of reflections with Friedels Law is 14640 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 14673 _diffrn_reflns_theta_min 2.943 _diffrn_reflns_theta_max 27.875 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.875 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min 0 _reflns_limit_l_max 31 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.66 _refine_diff_density_max 0.98 _refine_ls_number_reflns 9363 _refine_ls_number_restraints 256 _refine_ls_number_parameters 901 #_refine_ls_R_factor_ref 0.0318 _refine_ls_wR_factor_ref 0.0346 _refine_ls_goodness_of_fit_ref 1.0070 #_reflns_number_all 14552 _refine_ls_R_factor_all 0.0582 _refine_ls_wR_factor_all 0.0391 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.00u(I) _reflns_number_gt 9363 _refine_ls_R_factor_gt 0.0318 _refine_ls_wR_factor_gt 0.0346 _refine_ls_shift/su_max 0.018085 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^ Method = SHELXL 97 (Sheldrick, 1997) W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] P(i) are: 0.172E-01 0.00 0.00 0.00 0.00 0.333 ; _refine_special_details ; Treatment of disorder In the main residue only one phosphinoethyl group is disordered. The occupancies of the two possible positions of the terminal C-atoms have been estimated. The assigned values are 0.65 and 0.35 respectively. This disorder is probably linked to the orientation of one of the disordered solvent molecules. One of the two counterions is disordered. The geometry of the two fragments hasbeen refined using appropriate restarints for bond length, angles and U-values. The position of F1 is common to both models and has therefore an occupancy of 1, to all occupancy parameters of the other positions of the two fragments a value of 0.5 has been assigned. Different solvent molecules present in the structure show disorder as well. The toluene molecule is found in proximity of a centre of symmetry and has therefore been assigned a occupancy of 0.5. The fragments of the two disordered CH3CN-molecules have been assigned occupancies of 0.5 to 0.5 and 0.65 to 0.35 respectively. Restraints holding the bond length of equivalent bonds to be near the common mean have been applied. U-values have been restrained in order to get physically reasonable models. ; _publ_section_abstract # Text of the abstract ; ? ; _publ_section_comment # Text of the paper ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures ; ? ; _publ_section_exptl_refinement # see also _refine_ls_hydrogen ; H atoms placed geometrically after each cycle ; _publ_section_exptl_prep ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius BV, COLLECT Software, (1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Sheldrick, G.M. (1997). SHELXL-97. Program for the refinement of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Pt1 Pt 0.714941(12) 0.629869(9) 0.692639(6) 0.0322 1.0000 Uani . . . . . . Fe2 Fe 0.82974(4) 0.24877(3) 0.52000(2) 0.0279 1.0000 Uani . . . . . . P1 P 0.87044(9) 0.58552(7) 0.70392(5) 0.0436 1.0000 Uani . . . . . . P2 P 0.56062(9) 0.67465(7) 0.67387(5) 0.0448 1.0000 Uani . . . . . . N1 N 0.7822(2) 0.34264(18) 0.48916(12) 0.0272 1.0000 Uani . . . . . . N2 N 0.7570(2) 0.27980(18) 0.57845(12) 0.0280 1.0000 Uani . . . . . . N3 N 0.8525(2) 0.16438(19) 0.57020(13) 0.0308 1.0000 Uani . . . . . . N4 N 1.2683(2) 0.80530(18) 0.52657(13) 0.0294 1.0000 Uani . . . . . . N5 N 1.0922(2) 0.78377(18) 0.53573(13) 0.0291 1.0000 Uani . . . . . . N6 N 1.0467(2) 0.70652(19) 0.45220(13) 0.0306 1.0000 Uani . . . . . . O1 O 0.6128(2) 0.34433(15) 0.71132(11) 0.0359 1.0000 Uani . . . . . . O2 O 0.9252(2) 0.87261(15) 0.65009(12) 0.0420 1.0000 Uani . . . . . . C1 C 0.8004(3) 0.3723(2) 0.43991(16) 0.0358 1.0000 Uani . . . . . . C2 C 0.7632(3) 0.4386(3) 0.42231(17) 0.0418 1.0000 Uani . . . . . . C3 C 0.7065(3) 0.4775(2) 0.45597(18) 0.0418 1.0000 Uani . . . . . . C4 C 0.6869(3) 0.4473(2) 0.50680(17) 0.0347 1.0000 Uani . . . . . . C5 C 0.7252(3) 0.3811(2) 0.52234(16) 0.0284 1.0000 Uani . . . . . . C6 C 0.7110(3) 0.3438(2) 0.57554(15) 0.0265 1.0000 Uani . . . . . . C7 C 0.6617(3) 0.3699(2) 0.61860(15) 0.0279 1.0000 Uani . . . . . . C8 C 0.6599(3) 0.3269(2) 0.66645(16) 0.0293 1.0000 Uani . . . . . . C9 C 0.7094(3) 0.2610(2) 0.66973(16) 0.0302 1.0000 Uani . . . . . . C10 C 0.7571(3) 0.2384(2) 0.62501(16) 0.0278 1.0000 Uani . . . . . . C11 C 0.8126(3) 0.1710(2) 0.62035(16) 0.0314 1.0000 Uani . . . . . . C12 C 0.8261(3) 0.1184(2) 0.66084(17) 0.0384 1.0000 Uani . . . . . . C13 C 0.8791(3) 0.0569(3) 0.65123(18) 0.0454 1.0000 Uani . . . . . . C14 C 0.9166(3) 0.0489(2) 0.59972(19) 0.0450 1.0000 Uani . . . . . . C15 C 0.9020(3) 0.1037(3) 0.56108(18) 0.0424 1.0000 Uani . . . . . . C16 C 0.5552(3) 0.4098(2) 0.70977(17) 0.0368 1.0000 Uani . . . . . . C17 C 0.6136(3) 0.4761(3) 0.70943(17) 0.0366 1.0000 Uani . . . . . . C18 C 0.6558(3) 0.5327(3) 0.70525(17) 0.0355 1.0000 Uani . . . . . . C19 C 1.3635(3) 0.8107(2) 0.51989(18) 0.0357 1.0000 Uani . . . . . . C20 C 1.4264(3) 0.8498(3) 0.55556(19) 0.0418 1.0000 Uani . . . . . . C21 C 1.3909(3) 0.8859(3) 0.60019(19) 0.0448 1.0000 Uani . . . . . . C22 C 1.2935(3) 0.8806(2) 0.60798(17) 0.0395 1.0000 Uani . . . . . . C23 C 1.2339(3) 0.8400(2) 0.57105(16) 0.0314 1.0000 Uani . . . . . . C24 C 1.1305(3) 0.8286(2) 0.57576(16) 0.0315 1.0000 Uani . . . . . . C25 C 1.0734(3) 0.8583(2) 0.61425(16) 0.0331 1.0000 Uani . . . . . . C26 C 0.9756(3) 0.8407(2) 0.61073(17) 0.0341 1.0000 Uani . . . . . . C27 C 0.9355(3) 0.7943(2) 0.56944(17) 0.0339 1.0000 Uani . . . . . . C28 C 0.9979(3) 0.7672(2) 0.53209(16) 0.0303 1.0000 Uani . . . . . . C29 C 0.9713(3) 0.7199(2) 0.48328(16) 0.0332 1.0000 Uani . . . . . . C30 C 0.8800(3) 0.6927(3) 0.46955(18) 0.0450 1.0000 Uani . . . . . . C31 C 0.8641(3) 0.6499(3) 0.4227(2) 0.0550 1.0000 Uani . . . . . . C32 C 0.9410(3) 0.6354(3) 0.39118(19) 0.0518 1.0000 Uani . . . . . . C33 C 1.0299(3) 0.6640(3) 0.40690(17) 0.0389 1.0000 Uani . . . . . . C34 C 0.8214(4) 0.8607(3) 0.6478(2) 0.0501 1.0000 Uani . . . . . . C35 C 0.7934(3) 0.7864(3) 0.66189(19) 0.0460 1.0000 Uani . . . . . . C36 C 0.7667(3) 0.7271(3) 0.67426(17) 0.0377 1.0000 Uani . . . . . . C37 C 0.9329(4) 0.5942(3) 0.6410(3) 0.0798 1.0000 Uani . . . . . . C38 C 0.8765(6) 0.5557(4) 0.5904(3) 0.0968 1.0000 Uani . . . . . . C39 C 0.9483(4) 0.6318(4) 0.7577(3) 0.0845 1.0000 Uani D . . . . . C40 C 1.0427(6) 0.5997(6) 0.7818(4) 0.0857 0.6500 Uani D . . . . . C90 C 0.9898(12) 0.6997(7) 0.7313(7) 0.0880 0.3500 Uani D . . . . . C41 C 0.8828(4) 0.4900(3) 0.7226(2) 0.0624 1.0000 Uani . . . . . . C42 C 0.8593(4) 0.4747(4) 0.7819(3) 0.0874 1.0000 Uani . . . . . . C43 C 0.5412(4) 0.7707(3) 0.6881(2) 0.0538 1.0000 Uani . . . . . . C44 C 0.5577(4) 0.7895(3) 0.7502(2) 0.0562 1.0000 Uani . . . . . . C45 C 0.5265(4) 0.6664(3) 0.5993(2) 0.0713 1.0000 Uani . . . . . . C46 C 0.5407(4) 0.5894(3) 0.5782(2) 0.0779 1.0000 Uani . . . . . . C47 C 0.4641(4) 0.6299(3) 0.7080(3) 0.0821 1.0000 Uani . . . . . . C48 C 0.3657(5) 0.6674(5) 0.6992(5) 0.1545 1.0000 Uani . . . . . . P3 P 0.59020(10) 0.71955(10) 0.43995(6) 0.0645 1.0000 Uani . . . . . . F21 F 0.5953(3) 0.7778(2) 0.48757(17) 0.1115 1.0000 Uani . . . . . . F22 F 0.5878(3) 0.6579(3) 0.39519(17) 0.1306 1.0000 Uani . . . . . . F23 F 0.49922(19) 0.6856(2) 0.46615(12) 0.0829 1.0000 Uani . . . . . . F24 F 0.6805(2) 0.7553(2) 0.41438(14) 0.0894 1.0000 Uani . . . . . . F25 F 0.5208(3) 0.7654(3) 0.4006(2) 0.1493 1.0000 Uani . . . . . . F26 F 0.6598(2) 0.6688(2) 0.47917(15) 0.0893 1.0000 Uani . . . . . . F1 F 1.1631(3) 0.4010(2) 0.74638(18) 0.1262 1.0000 Uani D U . . . . P4 P 1.2077(2) 0.4774(2) 0.74188(13) 0.0478 0.5000 Uani D U . . . . F2 F 1.2431(6) 0.5568(3) 0.7431(3) 0.1197 0.5000 Uani D U . . . . F3 F 1.1215(4) 0.4995(4) 0.6986(3) 0.0784 0.5000 Uani D U . . . . F4 F 1.2939(4) 0.4552(4) 0.7851(2) 0.0739 0.5000 Uani D U . . . . F5 F 1.1438(5) 0.4952(4) 0.7917(2) 0.0895 0.5000 Uani D U . . . . F6 F 1.2700(5) 0.4584(5) 0.6929(2) 0.1066 0.5000 Uani D U . . . . P5 P 1.2476(2) 0.4491(2) 0.73351(14) 0.0510 0.5000 Uani D U . . . . F12 F 1.3341(5) 0.4925(4) 0.7154(4) 0.1410 0.5000 Uani D U . . . . F13 F 1.1754(5) 0.5022(4) 0.6988(3) 0.1027 0.5000 Uani D U . . . . F14 F 1.3165(4) 0.3959(4) 0.7686(2) 0.0719 0.5000 Uani D U . . . . F15 F 1.2392(6) 0.4979(4) 0.7857(3) 0.1082 0.5000 Uani D U . . . . F16 F 1.2536(6) 0.4008(5) 0.6802(2) 0.1161 0.5000 Uani D U . . . . N7 N 1.1340(6) 0.7167(4) 0.6758(3) 0.0763 0.6500 Uani D U . . . . C49 C 1.1399(7) 0.7438(5) 0.7197(3) 0.0779 0.6500 Uani D U . . . . C50 C 1.1439(8) 0.7766(7) 0.7757(4) 0.1001 0.6500 Uani D U . . . . N8 N 1.4204(11) 0.6965(9) 0.8457(7) 0.0958 0.3500 Uani D U . . . . C51 C 1.3407(11) 0.7107(11) 0.8261(7) 0.0850 0.3500 Uani D U . . . . C52 C 1.2451(11) 0.7322(10) 0.7976(7) 0.0768 0.3500 Uani D U . . . . N9 N 0.3658(15) 0.5665(12) 0.9824(8) 0.0998 0.5000 Uani D U . . . . C53 C 0.3479(16) 0.5794(16) 0.9343(8) 0.1129 0.5000 Uani D U . . . . C54 C 0.3280(12) 0.6185(11) 0.8800(7) 0.1196 0.5000 Uani D U . . . . N10 N 0.3897(13) 0.5405(12) 0.9790(8) 0.1058 0.5000 Uani D U . . . . C55 C 0.3297(15) 0.5673(16) 0.9485(9) 0.1003 0.5000 Uani D U . . . . C56 C 0.2659(12) 0.5801(9) 0.8966(6) 0.1028 0.5000 Uani D U . . . . C60 C 1.1284(19) 0.4920(9) 1.0520(9) 0.1731 0.5000 Uani D U . . . . C61 C 1.0435(9) 0.5013(6) 1.0142(5) 0.0979 0.5000 Uani D U . . . . C62 C 0.9595(11) 0.4652(6) 1.0227(6) 0.1043 0.5000 Uani D U . . . . C63 C 0.8774(10) 0.4755(7) 0.9857(7) 0.1142 0.5000 Uani D U . . . . C64 C 0.8808(11) 0.5220(8) 0.9404(6) 0.1242 0.5000 Uani D U . . . . C65 C 0.9651(13) 0.5584(6) 0.9321(5) 0.1214 0.5000 Uani D U . . . . C66 C 1.0456(10) 0.5478(6) 0.9690(6) 0.1193 0.5000 Uani D U . . . . H11 H 0.8424 0.3452 0.4153 0.0432 1.0000 Uiso . . . . . . H21 H 0.7774 0.4584 0.3852 0.0504 1.0000 Uiso . . . . . . H31 H 0.6801 0.5262 0.4443 0.0499 1.0000 Uiso . . . . . . H41 H 0.6450 0.4738 0.5319 0.0417 1.0000 Uiso . . . . . . H71 H 0.6281 0.4179 0.6158 0.0337 1.0000 Uiso . . . . . . H91 H 0.7103 0.2307 0.7041 0.0365 1.0000 Uiso . . . . . . H121 H 0.7974 0.1248 0.6972 0.0464 1.0000 Uiso . . . . . . H131 H 0.8904 0.0188 0.6806 0.0551 1.0000 Uiso . . . . . . H141 H 0.9535 0.0043 0.5910 0.0548 1.0000 Uiso . . . . . . H151 H 0.9297 0.0978 0.5244 0.0514 1.0000 Uiso . . . . . . H161 H 0.5172 0.4107 0.7433 0.0450 1.0000 Uiso . . . . . . H162 H 0.5099 0.4091 0.6754 0.0450 1.0000 Uiso . . . . . . H191 H 1.3896 0.7853 0.4877 0.0431 1.0000 Uiso . . . . . . H201 H 1.4967 0.8521 0.5494 0.0500 1.0000 Uiso . . . . . . H211 H 1.4350 0.9153 0.6262 0.0532 1.0000 Uiso . . . . . . H221 H 1.2663 0.9058 0.6400 0.0473 1.0000 Uiso . . . . . . H251 H 1.1016 0.8918 0.6439 0.0400 1.0000 Uiso . . . . . . H271 H 0.8654 0.7812 0.5668 0.0412 1.0000 Uiso . . . . . . H301 H 0.8259 0.7038 0.4932 0.0540 1.0000 Uiso . . . . . . H311 H 0.7984 0.6298 0.4118 0.0657 1.0000 Uiso . . . . . . H321 H 0.9315 0.6043 0.3572 0.0621 1.0000 Uiso . . . . . . H331 H 1.0848 0.6529 0.3839 0.0467 1.0000 Uiso . . . . . . H341 H 0.7936 0.8948 0.6744 0.0622 1.0000 Uiso . . . . . . H342 H 0.7936 0.8715 0.6092 0.0622 1.0000 Uiso . . . . . . H371 H 0.9397 0.6470 0.6322 0.0999 1.0000 Uiso . . . . . . H372 H 0.9984 0.5718 0.6474 0.0999 1.0000 Uiso . . . . . . H381 H 0.9129 0.5616 0.5566 0.1177 1.0000 Uiso . . . . . . H382 H 0.8110 0.5781 0.5836 0.1177 1.0000 Uiso . . . . . . H383 H 0.8696 0.5029 0.5988 0.1177 1.0000 Uiso . . . . . . H391 H 0.9080 0.6394 0.7897 0.0991 0.6500 Uiso . . . . . . H392 H 0.9647 0.6799 0.7416 0.0991 0.6500 Uiso . . . . . . H891 H 0.9098 0.6462 0.7891 0.0991 0.3500 Uiso . . . . . . H892 H 1.0020 0.5988 0.7717 0.0991 0.3500 Uiso . . . . . . H401 H 1.0737 0.6336 0.8104 0.1034 0.6500 Uiso . . . . . . H402 H 1.0302 0.5519 0.7996 0.1034 0.6500 Uiso . . . . . . H403 H 1.0868 0.5924 0.7515 0.1034 0.6500 Uiso . . . . . . H901 H 1.0327 0.7260 0.7598 0.1023 0.3500 Uiso . . . . . . H902 H 0.9357 0.7322 0.7172 0.1023 0.3500 Uiso . . . . . . H903 H 1.0280 0.6849 0.6998 0.1023 0.3500 Uiso . . . . . . H411 H 0.9510 0.4746 0.7184 0.0764 1.0000 Uiso . . . . . . H412 H 0.8380 0.4610 0.6967 0.0764 1.0000 Uiso . . . . . . H421 H 0.8673 0.4216 0.7899 0.1069 1.0000 Uiso . . . . . . H422 H 0.9041 0.5030 0.8083 0.1069 1.0000 Uiso . . . . . . H423 H 0.7911 0.4893 0.7866 0.1069 1.0000 Uiso . . . . . . H431 H 0.5869 0.8001 0.6672 0.0635 1.0000 Uiso . . . . . . H432 H 0.4732 0.7836 0.6749 0.0635 1.0000 Uiso . . . . . . H441 H 0.5461 0.8426 0.7556 0.0674 1.0000 Uiso . . . . . . H442 H 0.6257 0.7774 0.7638 0.0674 1.0000 Uiso . . . . . . H443 H 0.5120 0.7609 0.7716 0.0674 1.0000 Uiso . . . . . . H451 H 0.5672 0.7004 0.5788 0.0829 1.0000 Uiso . . . . . . H452 H 0.4569 0.6800 0.5920 0.0829 1.0000 Uiso . . . . . . H461 H 0.5213 0.5873 0.5374 0.0911 1.0000 Uiso . . . . . . H462 H 0.6102 0.5754 0.5851 0.0911 1.0000 Uiso . . . . . . H463 H 0.4999 0.5551 0.5982 0.0911 1.0000 Uiso . . . . . . H471 H 0.4832 0.6283 0.7488 0.0992 1.0000 Uiso . . . . . . H472 H 0.4572 0.5793 0.6932 0.0992 1.0000 Uiso . . . . . . H481 H 0.3171 0.6396 0.7192 0.1847 1.0000 Uiso . . . . . . H482 H 0.3708 0.7179 0.7142 0.1847 1.0000 Uiso . . . . . . H483 H 0.3448 0.6690 0.6586 0.1847 1.0000 Uiso . . . . . . H501 H 1.2017 0.8088 0.7813 0.1204 0.6500 Uiso . . . . . . H502 H 1.1482 0.7374 0.8044 0.1204 0.6500 Uiso . . . . . . H503 H 1.0840 0.8059 0.7794 0.1204 0.6500 Uiso . . . . . . H521 H 1.1920 0.7093 0.8171 0.0935 0.3500 Uiso . . . . . . H522 H 1.2384 0.7863 0.7990 0.0935 0.3500 Uiso . . . . . . H523 H 1.2413 0.7158 0.7582 0.0935 0.3500 Uiso . . . . . . H541 H 0.3156 0.5823 0.8491 0.1404 0.5000 Uiso . . . . . . H542 H 0.2700 0.6504 0.8815 0.1404 0.5000 Uiso . . . . . . H543 H 0.3852 0.6490 0.8722 0.1404 0.5000 Uiso . . . . . . H561 H 0.2220 0.6220 0.9024 0.1212 0.5000 Uiso . . . . . . H562 H 0.3065 0.5914 0.8653 0.1212 0.5000 Uiso . . . . . . H563 H 0.2264 0.5357 0.8874 0.1212 0.5000 Uiso . . . . . . H601 H 1.1823 0.5222 1.0395 0.2025 0.5000 Uiso . . . . . . H602 H 1.1138 0.5074 1.0903 0.2025 0.5000 Uiso . . . . . . H603 H 1.1479 0.4396 1.0529 0.2025 0.5000 Uiso . . . . . . H621 H 0.9567 0.4317 1.0552 0.1284 0.5000 Uiso . . . . . . H631 H 0.8161 0.4492 0.9918 0.1392 0.5000 Uiso . . . . . . H641 H 0.8223 0.5289 0.9139 0.1472 0.5000 Uiso . . . . . . H651 H 0.9683 0.5920 0.8998 0.1466 0.5000 Uiso . . . . . . H661 H 1.1067 0.5743 0.9630 0.1446 0.5000 Uiso . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03685(10) 0.03067(10) 0.02980(9) -0.00124(8) 0.00773(7) 0.00085(9) Fe2 0.0304(3) 0.0306(3) 0.0233(3) 0.0001(3) 0.0064(2) 0.0029(3) P1 0.0397(7) 0.0384(8) 0.0547(8) 0.0034(6) 0.0176(6) 0.0049(6) P2 0.0437(7) 0.0390(8) 0.0500(8) -0.0079(6) -0.0067(6) 0.0057(6) N1 0.0299(18) 0.0310(19) 0.0210(17) 0.0009(15) 0.0033(14) -0.0007(16) N2 0.0306(18) 0.029(2) 0.0254(18) -0.0009(15) 0.0049(15) 0.0013(16) N3 0.0353(19) 0.030(2) 0.0274(19) 0.0015(15) 0.0068(15) 0.0041(17) N4 0.0339(19) 0.029(2) 0.0257(18) -0.0001(15) 0.0027(15) 0.0021(16) N5 0.0292(19) 0.034(2) 0.0248(18) 0.0028(16) 0.0050(15) 0.0037(16) N6 0.0296(18) 0.038(2) 0.0245(18) 0.0007(16) 0.0029(15) 0.0018(17) O1 0.0490(18) 0.0314(17) 0.0296(16) -0.0031(13) 0.0173(14) 0.0000(15) O2 0.0544(19) 0.0314(17) 0.0443(18) -0.0038(14) 0.0281(15) 0.0013(16) C1 0.044(2) 0.039(3) 0.025(2) 0.002(2) 0.0072(19) 0.001(2) C2 0.053(3) 0.044(3) 0.028(2) 0.008(2) 0.007(2) 0.002(2) C3 0.055(3) 0.033(3) 0.037(3) 0.006(2) 0.001(2) 0.006(2) C4 0.040(3) 0.032(3) 0.032(2) -0.002(2) 0.003(2) 0.001(2) C5 0.028(2) 0.029(3) 0.028(2) -0.0033(18) 0.0023(17) -0.0032(19) C6 0.025(2) 0.029(2) 0.025(2) -0.0020(17) 0.0004(17) -0.0035(19) C7 0.030(2) 0.026(2) 0.028(2) -0.0021(19) 0.0057(17) 0.0003(19) C8 0.029(2) 0.032(3) 0.028(2) -0.0043(19) 0.0069(18) -0.004(2) C9 0.033(2) 0.030(2) 0.028(2) -0.0013(19) 0.0066(18) -0.007(2) C10 0.029(2) 0.027(2) 0.028(2) 0.0007(18) 0.0036(18) -0.0033(19) C11 0.033(2) 0.032(3) 0.029(2) 0.0028(19) 0.0047(19) 0.000(2) C12 0.049(3) 0.039(3) 0.028(2) 0.007(2) 0.008(2) 0.006(2) C13 0.058(3) 0.038(3) 0.042(3) 0.012(2) 0.013(2) 0.012(2) C14 0.053(3) 0.037(3) 0.047(3) 0.009(2) 0.016(2) 0.018(2) C15 0.050(3) 0.043(3) 0.036(3) 0.004(2) 0.012(2) 0.014(2) C16 0.039(2) 0.036(3) 0.037(3) -0.007(2) 0.014(2) 0.001(2) C17 0.041(3) 0.040(3) 0.031(2) -0.006(2) 0.014(2) 0.006(2) C18 0.037(3) 0.036(3) 0.034(2) -0.003(2) 0.010(2) 0.006(2) C19 0.036(2) 0.030(3) 0.041(3) 0.004(2) 0.008(2) 0.004(2) C20 0.039(3) 0.039(3) 0.047(3) 0.003(2) 0.002(2) -0.003(2) C21 0.050(3) 0.044(3) 0.039(3) -0.002(2) -0.004(2) -0.006(2) C22 0.048(3) 0.036(3) 0.035(2) 0.001(2) 0.003(2) -0.002(2) C23 0.038(2) 0.029(2) 0.028(2) -0.0002(19) 0.0026(19) 0.006(2) C24 0.039(2) 0.030(2) 0.025(2) 0.0029(19) 0.0028(19) 0.006(2) C25 0.044(3) 0.031(3) 0.025(2) -0.0017(18) 0.0066(19) 0.005(2) C26 0.047(3) 0.029(2) 0.029(2) 0.0083(19) 0.018(2) 0.014(2) C27 0.035(2) 0.036(3) 0.032(2) 0.010(2) 0.0101(19) 0.007(2) C28 0.032(2) 0.033(2) 0.027(2) 0.0063(19) 0.0064(19) 0.004(2) C29 0.034(2) 0.038(3) 0.028(2) 0.002(2) 0.0044(19) 0.005(2) C30 0.029(2) 0.071(4) 0.035(3) -0.006(2) 0.003(2) 0.002(2) C31 0.037(3) 0.076(4) 0.052(3) -0.012(3) 0.000(2) -0.008(3) C32 0.041(3) 0.076(4) 0.038(3) -0.019(3) 0.003(2) -0.003(3) C33 0.038(3) 0.050(3) 0.029(2) -0.008(2) 0.003(2) 0.001(2) C34 0.056(3) 0.037(3) 0.063(3) -0.001(2) 0.038(3) 0.003(2) C35 0.058(3) 0.041(3) 0.043(3) -0.007(2) 0.029(2) 0.000(3) C36 0.041(3) 0.040(3) 0.034(2) -0.004(2) 0.014(2) 0.003(2) C37 0.079(4) 0.061(4) 0.110(5) 0.027(4) 0.070(4) 0.021(3) C38 0.146(7) 0.098(6) 0.050(4) -0.008(4) 0.032(4) 0.032(5) C39 0.058(4) 0.065(4) 0.125(6) -0.008(4) -0.025(4) 0.012(3) C40 0.058(6) 0.103(8) 0.098(7) 0.000(6) 0.014(5) 0.011(6) C90 0.089(13) 0.056(12) 0.111(15) -0.034(11) -0.043(12) 0.028(10) C41 0.053(3) 0.050(3) 0.088(4) 0.020(3) 0.028(3) 0.012(3) C42 0.075(4) 0.093(5) 0.099(5) 0.052(4) 0.037(4) 0.037(4) C43 0.055(3) 0.047(3) 0.056(3) -0.008(3) -0.011(3) 0.014(3) C44 0.059(3) 0.045(3) 0.064(3) -0.013(3) 0.003(3) 0.009(3) C45 0.084(4) 0.063(4) 0.061(4) -0.022(3) -0.035(3) 0.021(3) C46 0.086(4) 0.069(4) 0.072(4) -0.031(3) -0.033(3) 0.016(4) C47 0.033(3) 0.052(4) 0.163(6) -0.012(4) 0.017(3) 0.006(3) C48 0.049(4) 0.092(6) 0.321(13) -0.065(8) 0.005(6) 0.001(4) P3 0.0397(8) 0.0941(13) 0.0599(9) -0.0208(9) 0.0042(7) 0.0038(8) F21 0.121(3) 0.099(3) 0.119(3) -0.049(3) 0.033(3) -0.013(3) F22 0.122(3) 0.167(4) 0.107(3) -0.076(3) 0.034(3) -0.033(3) F23 0.0367(16) 0.142(3) 0.070(2) -0.009(2) 0.0058(15) -0.0009(19) F24 0.058(2) 0.116(3) 0.097(3) 0.003(2) 0.0181(18) -0.008(2) F25 0.069(2) 0.216(6) 0.161(4) 0.106(4) -0.002(3) 0.018(3) F26 0.0407(17) 0.112(3) 0.115(3) 0.013(2) 0.0034(18) 0.0068(19) F1 0.101(3) 0.114(3) 0.158(4) 0.037(3) -0.024(3) -0.045(3) P4 0.055(2) 0.056(2) 0.0307(18) 0.0082(16) -0.0056(16) -0.0033(17) F2 0.149(7) 0.060(5) 0.147(7) 0.026(5) -0.009(6) -0.035(5) F3 0.076(5) 0.103(6) 0.052(4) -0.006(4) -0.020(4) 0.031(5) F4 0.054(4) 0.109(7) 0.054(4) 0.038(4) -0.019(3) -0.003(4) F5 0.081(5) 0.140(7) 0.049(4) 0.026(4) 0.015(3) 0.032(5) F6 0.153(8) 0.139(9) 0.029(4) 0.027(5) 0.018(5) 0.079(8) P5 0.054(2) 0.069(3) 0.0308(19) 0.0080(16) 0.0091(16) 0.0065(17) F12 0.110(7) 0.113(7) 0.209(10) 0.053(7) 0.068(7) -0.027(6) F13 0.112(7) 0.146(8) 0.056(5) 0.056(5) 0.042(5) 0.064(7) F14 0.076(4) 0.090(5) 0.047(4) 0.008(4) -0.009(3) 0.020(4) F15 0.139(8) 0.103(7) 0.076(5) -0.031(5) -0.033(6) 0.043(6) F16 0.129(6) 0.149(8) 0.065(5) -0.041(5) -0.026(4) 0.073(6) N7 0.090(5) 0.079(6) 0.063(5) 0.018(4) 0.019(4) 0.015(5) C49 0.093(6) 0.083(6) 0.059(5) 0.014(5) 0.019(5) 0.011(5) C50 0.113(7) 0.111(7) 0.076(6) -0.017(6) 0.013(6) -0.011(6) N8 0.097(10) 0.087(11) 0.103(11) -0.011(9) 0.003(9) 0.017(10) C51 0.084(9) 0.085(10) 0.089(10) -0.010(8) 0.024(8) 0.017(9) C52 0.073(9) 0.077(10) 0.084(10) -0.008(8) 0.027(8) 0.022(9) N9 0.066(10) 0.099(13) 0.135(11) -0.011(11) 0.010(10) 0.010(8) C53 0.072(9) 0.145(14) 0.120(11) -0.055(11) 0.000(10) 0.017(9) C54 0.086(9) 0.146(14) 0.122(10) -0.057(10) -0.019(10) 0.022(9) N10 0.080(11) 0.115(14) 0.127(11) 0.052(10) 0.034(8) 0.017(9) C55 0.099(11) 0.096(10) 0.103(11) -0.002(9) -0.012(8) 0.002(9) C56 0.109(10) 0.091(10) 0.103(10) -0.016(8) -0.021(8) 0.007(8) C60 0.18(2) 0.16(2) 0.16(2) -0.048(19) -0.074(16) 0.05(2) C61 0.088(8) 0.083(11) 0.121(12) -0.039(8) 0.002(9) -0.007(9) C62 0.115(11) 0.071(12) 0.135(15) -0.013(12) 0.058(11) -0.009(11) C63 0.103(11) 0.082(11) 0.164(14) -0.054(10) 0.045(10) -0.008(10) C64 0.131(15) 0.117(15) 0.120(14) -0.055(11) -0.015(13) 0.046(12) C65 0.158(14) 0.094(12) 0.115(12) -0.049(10) 0.030(10) 0.039(11) C66 0.163(16) 0.083(12) 0.116(13) -0.036(10) 0.035(11) 0.017(13) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.06457(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 . P1 . 2.3042(12) yes Pt1 . P2 . 2.3068(12) yes Pt1 . C18 . 2.003(5) yes Pt1 . C36 . 1.992(5) yes Fe2 . N6 2_766 1.971(3) yes Fe2 . N4 2_766 1.965(3) yes Fe2 . N5 2_766 1.892(3) yes Fe2 . N1 . 1.975(3) yes Fe2 . N2 . 1.888(3) yes Fe2 . N3 . 1.981(3) yes P1 . C37 . 1.815(5) yes P1 . C39 . 1.831(6) yes P1 . C41 . 1.822(5) yes P2 . C43 . 1.827(5) yes P2 . C45 . 1.830(5) yes P2 . C47 . 1.825(6) yes N1 . C1 . 1.351(5) yes N1 . C5 . 1.369(5) yes N2 . C6 . 1.340(5) yes N2 . C10 . 1.358(5) yes N3 . C11 . 1.377(5) yes N3 . C15 . 1.340(5) yes N4 . C19 . 1.348(5) yes N4 . C23 . 1.368(5) yes N5 . C24 . 1.347(5) yes N5 . C28 . 1.340(5) yes N6 . C29 . 1.359(5) yes N6 . C33 . 1.350(5) yes O1 . C8 . 1.349(4) yes O1 . C16 . 1.446(5) yes O2 . C26 . 1.358(4) yes O2 . C34 . 1.455(6) yes C1 . C2 . 1.380(6) yes C1 . H11 . 1.000 no C2 . C3 . 1.378(6) yes C2 . H21 . 1.000 no C3 . C4 . 1.394(6) yes C3 . H31 . 1.000 no C4 . C5 . 1.369(5) yes C4 . H41 . 1.000 no C5 . C6 . 1.484(5) yes C6 . C7 . 1.377(5) yes C7 . C8 . 1.402(5) yes C7 . H71 . 1.000 no C8 . C9 . 1.394(6) yes C9 . C10 . 1.375(5) yes C9 . H91 . 1.000 no C10 . C11 . 1.470(6) yes C11 . C12 . 1.378(6) yes C12 . C13 . 1.382(6) yes C12 . H121 . 1.000 no C13 . C14 . 1.394(6) yes C13 . H131 . 1.000 no C14 . C15 . 1.378(6) yes C14 . H141 . 1.000 no C15 . H151 . 1.000 no C16 . C17 . 1.465(6) yes C16 . H161 . 1.000 no C16 . H162 . 1.000 no C17 . C18 . 1.204(6) yes C19 . C20 . 1.380(6) yes C19 . H191 . 1.000 no C20 . C21 . 1.390(6) yes C20 . H201 . 1.000 no C21 . C22 . 1.384(6) yes C21 . H211 . 1.000 no C22 . C23 . 1.385(6) yes C22 . H221 . 1.000 no C23 . C24 . 1.465(6) yes C24 . C25 . 1.383(5) yes C25 . C26 . 1.392(6) yes C25 . H251 . 1.000 no C26 . C27 . 1.394(6) yes C27 . C28 . 1.393(5) yes C27 . H271 . 1.000 no C28 . C29 . 1.488(6) yes C29 . C30 . 1.379(6) yes C30 . C31 . 1.380(6) yes C30 . H301 . 1.000 no C31 . C32 . 1.387(6) yes C31 . H311 . 1.000 no C32 . C33 . 1.367(6) yes C32 . H321 . 1.000 no C33 . H331 . 1.000 no C34 . C35 . 1.469(7) yes C34 . H341 . 1.000 no C34 . H342 . 1.000 no C35 . C36 . 1.200(6) yes C37 . C38 . 1.566(9) yes C37 . H371 . 1.000 no C37 . H372 . 1.000 no C38 . H381 . 1.000 no C38 . H382 . 1.000 no C38 . H383 . 1.000 no C39 . C40 . 1.512(7) yes C39 . C90 . 1.536(9) yes C39 . H391 . 1.000 no C39 . H392 . 1.000 no C39 . H891 . 1.000 no C39 . H892 . 1.000 no C40 . H401 . 1.000 no C40 . H402 . 1.000 no C40 . H403 . 1.001 no C90 . H901 . 1.000 no C90 . H902 . 0.999 no C90 . H903 . 1.000 no C41 . C42 . 1.520(7) yes C41 . H411 . 1.000 no C41 . H412 . 1.000 no C42 . H421 . 1.000 no C42 . H422 . 1.000 no C42 . H423 . 1.000 no C43 . C44 . 1.537(7) yes C43 . H431 . 1.000 no C43 . H432 . 1.000 no C44 . H441 . 1.000 no C44 . H442 . 1.000 no C44 . H443 . 1.000 no C45 . C46 . 1.525(8) yes C45 . H451 . 1.000 no C45 . H452 . 1.000 no C46 . H461 . 1.000 no C46 . H462 . 1.000 no C46 . H463 . 1.000 no C47 . C48 . 1.531(9) yes C47 . H471 . 1.000 no C47 . H472 . 1.000 no C48 . H481 . 1.001 no C48 . H482 . 1.000 no C48 . H483 . 0.998 no P3 . F21 . 1.569(4) yes P3 . F22 . 1.566(4) yes P3 . F23 . 1.586(3) yes P3 . F24 . 1.585(3) yes P3 . F25 . 1.548(4) yes P3 . F26 . 1.599(4) yes F1 . P4 . 1.545(4) yes F1 . P5 . 1.522(4) yes P4 . F2 . 1.543(6) yes P4 . F3 . 1.577(6) yes P4 . F4 . 1.576(5) yes P4 . F5 . 1.587(5) yes P4 . F6 . 1.560(6) yes P5 . F12 . 1.535(6) yes P5 . F13 . 1.590(6) yes P5 . F14 . 1.569(5) yes P5 . F15 . 1.559(6) yes P5 . F16 . 1.572(6) yes N7 . C49 . 1.168(7) yes C49 . C50 . 1.478(8) yes C50 . H501 . 0.999 no C50 . H502 . 1.000 no C50 . H503 . 1.003 no N8 . C51 . 1.197(9) yes C51 . C52 . 1.498(10) yes C52 . H521 . 1.000 no C52 . H522 . 1.002 no C52 . H523 . 0.996 no N9 . C53 . 1.192(10) yes C53 . C54 . 1.501(10) yes C54 . H541 . 1.004 no C54 . H542 . 1.001 no C54 . H543 . 1.003 no N10 . C55 . 1.176(10) yes C55 . C56 . 1.494(10) yes C56 . H561 . 1.001 no C56 . H562 . 1.000 no C56 . H563 . 0.999 no C60 . C61 . 1.44(2) yes C60 . H601 . 0.999 no C60 . H602 . 1.002 no C60 . H603 . 1.001 no C61 . C62 . 1.373(9) yes C61 . C66 . 1.389(9) yes C62 . C63 . 1.403(10) yes C62 . H621 . 1.001 no C63 . C64 . 1.393(10) yes C63 . H631 . 1.000 no C64 . C65 . 1.377(10) yes C64 . H641 . 1.000 no C65 . C66 . 1.386(9) yes C65 . H651 . 1.000 no C66 . H661 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Pt1 . P2 . 175.45(4) yes P1 . Pt1 . C18 . 93.28(12) yes P2 . Pt1 . C18 . 87.90(12) yes P1 . Pt1 . C36 . 89.64(13) yes P2 . Pt1 . C36 . 88.90(13) yes C18 . Pt1 . C36 . 175.23(17) yes N6 2_766 Fe2 . N4 2_766 161.82(13) yes N6 2_766 Fe2 . N5 2_766 80.88(14) yes N4 2_766 Fe2 . N5 2_766 80.96(14) yes N6 2_766 Fe2 . N1 . 91.02(14) yes N4 2_766 Fe2 . N1 . 91.89(13) yes N5 2_766 Fe2 . N1 . 101.69(13) yes N6 2_766 Fe2 . N2 . 97.04(13) yes N4 2_766 Fe2 . N2 . 101.14(13) yes N5 2_766 Fe2 . N2 . 177.00(14) yes N1 . Fe2 . N2 . 80.45(13) yes N6 2_766 Fe2 . N3 . 91.60(14) yes N4 2_766 Fe2 . N3 . 91.22(14) yes N5 2_766 Fe2 . N3 . 96.54(14) yes N1 . Fe2 . N3 . 161.77(13) yes N2 . Fe2 . N3 . 81.33(14) yes Pt1 . P1 . C37 . 112.1(2) yes Pt1 . P1 . C39 . 114.4(2) yes C37 . P1 . C39 . 104.9(3) yes Pt1 . P1 . C41 . 116.15(17) yes C37 . P1 . C41 . 104.5(3) yes C39 . P1 . C41 . 103.7(3) yes Pt1 . P2 . C43 . 117.28(16) yes Pt1 . P2 . C45 . 109.04(19) yes C43 . P2 . C45 . 103.6(2) yes Pt1 . P2 . C47 . 117.0(2) yes C43 . P2 . C47 . 103.1(2) yes C45 . P2 . C47 . 105.4(3) yes Fe2 . N1 . C1 . 127.2(3) yes Fe2 . N1 . C5 . 115.1(2) yes C1 . N1 . C5 . 117.6(3) yes Fe2 . N2 . C6 . 120.6(3) yes Fe2 . N2 . C10 . 118.9(3) yes C6 . N2 . C10 . 120.4(3) yes Fe2 . N3 . C11 . 114.4(3) yes Fe2 . N3 . C15 . 127.8(3) yes C11 . N3 . C15 . 117.8(3) yes Fe2 2_766 N4 . C19 . 127.6(3) yes Fe2 2_766 N4 . C23 . 114.6(3) yes C19 . N4 . C23 . 117.8(4) yes Fe2 2_766 N5 . C24 . 119.2(3) yes Fe2 2_766 N5 . C28 . 119.6(3) yes C24 . N5 . C28 . 120.9(3) yes Fe2 2_766 N6 . C29 . 115.1(3) yes Fe2 2_766 N6 . C33 . 127.4(3) yes C29 . N6 . C33 . 117.5(3) yes C8 . O1 . C16 . 118.7(3) yes C26 . O2 . C34 . 118.2(3) yes N1 . C1 . C2 . 122.5(4) yes N1 . C1 . H11 . 118.765 no C2 . C1 . H11 . 118.763 no C1 . C2 . C3 . 119.8(4) yes C1 . C2 . H21 . 120.103 no C3 . C2 . H21 . 120.113 no C2 . C3 . C4 . 118.2(4) yes C2 . C3 . H31 . 120.895 no C4 . C3 . H31 . 120.924 no C3 . C4 . C5 . 119.9(4) yes C3 . C4 . H41 . 120.086 no C5 . C4 . H41 . 120.046 no C4 . C5 . N1 . 122.1(4) yes C4 . C5 . C6 . 125.0(4) yes N1 . C5 . C6 . 112.9(3) yes C5 . C6 . N2 . 110.9(3) yes C5 . C6 . C7 . 126.9(4) yes N2 . C6 . C7 . 122.1(4) yes C6 . C7 . C8 . 117.9(4) yes C6 . C7 . H71 . 121.048 no C8 . C7 . H71 . 121.073 no C7 . C8 . O1 . 124.7(4) yes C7 . C8 . C9 . 119.8(3) yes O1 . C8 . C9 . 115.5(3) yes C8 . C9 . C10 . 119.0(4) yes C8 . C9 . H91 . 120.485 no C10 . C9 . H91 . 120.473 no C9 . C10 . N2 . 120.7(4) yes C9 . C10 . C11 . 127.2(4) yes N2 . C10 . C11 . 112.1(3) yes C10 . C11 . N3 . 113.1(3) yes C10 . C11 . C12 . 125.5(4) yes N3 . C11 . C12 . 121.3(4) yes C11 . C12 . C13 . 120.1(4) yes C11 . C12 . H121 . 119.940 no C13 . C12 . H121 . 119.965 no C12 . C13 . C14 . 118.6(4) yes C12 . C13 . H131 . 120.733 no C14 . C13 . H131 . 120.669 no C13 . C14 . C15 . 118.8(4) yes C13 . C14 . H141 . 120.633 no C15 . C14 . H141 . 120.591 no C14 . C15 . N3 . 123.3(4) yes C14 . C15 . H151 . 118.306 no N3 . C15 . H151 . 118.358 no O1 . C16 . C17 . 112.9(3) yes O1 . C16 . H161 . 108.603 no C17 . C16 . H161 . 108.605 no O1 . C16 . H162 . 108.593 no C17 . C16 . H162 . 108.613 no H161 . C16 . H162 . 109.461 no C16 . C17 . C18 . 174.0(5) yes C17 . C18 . Pt1 . 174.2(4) yes N4 . C19 . C20 . 122.8(4) yes N4 . C19 . H191 . 118.591 no C20 . C19 . H191 . 118.590 no C19 . C20 . C21 . 119.1(4) yes C19 . C20 . H201 . 120.419 no C21 . C20 . H201 . 120.438 no C20 . C21 . C22 . 118.9(4) yes C20 . C21 . H211 . 120.554 no C22 . C21 . H211 . 120.553 no C21 . C22 . C23 . 119.3(4) yes C21 . C22 . H221 . 120.361 no C23 . C22 . H221 . 120.291 no C22 . C23 . N4 . 122.0(4) yes C22 . C23 . C24 . 124.5(4) yes N4 . C23 . C24 . 113.5(4) yes C23 . C24 . N5 . 111.4(3) yes C23 . C24 . C25 . 127.9(4) yes N5 . C24 . C25 . 120.7(4) yes C24 . C25 . C26 . 118.4(4) yes C24 . C25 . H251 . 120.781 no C26 . C25 . H251 . 120.811 no C25 . C26 . O2 . 114.3(4) yes C25 . C26 . C27 . 121.2(4) yes O2 . C26 . C27 . 124.5(4) yes C26 . C27 . C28 . 116.7(4) yes C26 . C27 . H271 . 121.666 no C28 . C27 . H271 . 121.665 no C27 . C28 . N5 . 122.1(4) yes C27 . C28 . C29 . 126.5(4) yes N5 . C28 . C29 . 111.3(3) yes C28 . C29 . N6 . 113.0(3) yes C28 . C29 . C30 . 124.6(4) yes N6 . C29 . C30 . 122.4(4) yes C29 . C30 . C31 . 119.2(4) yes C29 . C30 . H301 . 120.407 no C31 . C30 . H301 . 120.430 no C30 . C31 . C32 . 118.7(4) yes C30 . C31 . H311 . 120.602 no C32 . C31 . H311 . 120.709 no C31 . C32 . C33 . 119.4(4) yes C31 . C32 . H321 . 120.289 no C33 . C32 . H321 . 120.272 no C32 . C33 . N6 . 122.8(4) yes C32 . C33 . H331 . 118.609 no N6 . C33 . H331 . 118.596 no O2 . C34 . C35 . 114.3(4) yes O2 . C34 . H341 . 108.254 no C35 . C34 . H341 . 108.227 no O2 . C34 . H342 . 108.253 no C35 . C34 . H342 . 108.217 no H341 . C34 . H342 . 109.503 no C34 . C35 . C36 . 177.0(5) yes C35 . C36 . Pt1 . 176.7(4) yes P1 . C37 . C38 . 111.7(4) yes P1 . C37 . H371 . 108.932 no C38 . C37 . H371 . 108.904 no P1 . C37 . H372 . 108.946 no C38 . C37 . H372 . 108.904 no H371 . C37 . H372 . 109.442 no C37 . C38 . H381 . 109.459 no C37 . C38 . H382 . 109.440 no H381 . C38 . H382 . 109.473 no C37 . C38 . H383 . 109.452 no H381 . C38 . H383 . 109.503 no H382 . C38 . H383 . 109.500 no P1 . C39 . C40 . 122.4(6) yes P1 . C39 . C90 . 107.8(7) yes P1 . C39 . H391 . 106.143 no C40 . C39 . H391 . 106.118 no P1 . C39 . H392 . 106.138 no C40 . C39 . H392 . 106.160 no H391 . C39 . H392 . 109.513 no P1 . C39 . H891 . 109.893 no C90 . C39 . H891 . 109.912 no P1 . C39 . H892 . 109.858 no C90 . C39 . H892 . 109.909 no H391 . C39 . H892 . 105.714 no H891 . C39 . H892 . 109.473 no C39 . C40 . H401 . 109.484 no C39 . C40 . H402 . 109.503 no H401 . C40 . H402 . 109.534 no C39 . C40 . H403 . 109.435 no H892 . C40 . H403 . 108.147 no H401 . C40 . H403 . 109.438 no H402 . C40 . H403 . 109.432 no C39 . C90 . H901 . 109.421 no H392 . C90 . H901 . 110.973 no C39 . C90 . H902 . 109.469 no H901 . C90 . H902 . 109.524 no C39 . C90 . H903 . 109.442 no H901 . C90 . H903 . 109.452 no H902 . C90 . H903 . 109.520 no P1 . C41 . C42 . 112.9(4) yes P1 . C41 . H411 . 108.606 no C42 . C41 . H411 . 108.592 no P1 . C41 . H412 . 108.633 no C42 . C41 . H412 . 108.621 no H411 . C41 . H412 . 109.475 no C41 . C42 . H421 . 109.463 no C41 . C42 . H422 . 109.482 no H421 . C42 . H422 . 109.464 no C41 . C42 . H423 . 109.466 no H421 . C42 . H423 . 109.470 no H422 . C42 . H423 . 109.483 no P2 . C43 . C44 . 112.9(4) yes P2 . C43 . H431 . 108.603 no C44 . C43 . H431 . 108.607 no P2 . C43 . H432 . 108.625 no C44 . C43 . H432 . 108.626 no H431 . C43 . H432 . 109.477 no C43 . C44 . H441 . 109.474 no C43 . C44 . H442 . 109.495 no H441 . C44 . H442 . 109.446 no C43 . C44 . H443 . 109.487 no H441 . C44 . H443 . 109.457 no H442 . C44 . H443 . 109.467 no P2 . C45 . C46 . 112.0(4) yes P2 . C45 . H451 . 108.826 no C46 . C45 . H451 . 108.855 no P2 . C45 . H452 . 108.795 no C46 . C45 . H452 . 108.832 no H451 . C45 . H452 . 109.495 no C45 . C46 . H461 . 109.412 no C45 . C46 . H462 . 109.476 no H461 . C46 . H462 . 109.476 no C45 . C46 . H463 . 109.482 no H461 . C46 . H463 . 109.453 no H462 . C46 . H463 . 109.529 no P2 . C47 . C48 . 114.5(6) yes P2 . C47 . H471 . 108.185 no C48 . C47 . H471 . 108.256 no P2 . C47 . H472 . 108.194 no C48 . C47 . H472 . 108.183 no H471 . C47 . H472 . 109.465 no C47 . C48 . H481 . 109.363 no C47 . C48 . H482 . 109.408 no H481 . C48 . H482 . 109.379 no C47 . C48 . H483 . 109.527 no H481 . C48 . H483 . 109.547 no H482 . C48 . H483 . 109.603 no F21 . P3 . F22 . 176.4(3) yes F21 . P3 . F23 . 88.1(2) yes F22 . P3 . F23 . 90.9(2) yes F21 . P3 . F24 . 90.6(2) yes F22 . P3 . F24 . 90.4(2) yes F23 . P3 . F24 . 178.6(2) yes F21 . P3 . F25 . 93.7(3) yes F22 . P3 . F25 . 89.7(3) yes F23 . P3 . F25 . 89.0(2) yes F24 . P3 . F25 . 90.4(2) yes F21 . P3 . F26 . 88.6(2) yes F22 . P3 . F26 . 87.9(3) yes F23 . P3 . F26 . 89.81(19) yes F24 . P3 . F26 . 90.77(19) yes F25 . P3 . F26 . 177.3(3) yes F1 . P4 . F2 . 172.5(4) yes F1 . P4 . F3 . 89.7(3) yes F2 . P4 . F3 . 89.5(4) yes F1 . P4 . F4 . 90.3(3) yes F2 . P4 . F4 . 90.5(4) yes F3 . P4 . F4 . 180.0(5) yes F1 . P4 . F5 . 83.3(3) yes F2 . P4 . F5 . 89.2(4) yes F3 . P4 . F5 . 90.4(4) yes F4 . P4 . F5 . 89.6(3) yes F1 . P4 . F6 . 95.7(4) yes F2 . P4 . F6 . 91.8(4) yes F3 . P4 . F6 . 89.6(3) yes F4 . P4 . F6 . 90.3(4) yes F5 . P4 . F6 . 179.0(5) yes F1 . P5 . F12 . 174.1(5) yes F1 . P5 . F13 . 90.2(4) yes F1 . P5 . F14 . 88.4(3) yes F1 . P5 . F15 . 93.6(4) yes F1 . P5 . F16 . 86.0(4) yes F12 . P5 . F13 . 90.2(4) yes F12 . P5 . F14 . 91.2(4) yes F13 . P5 . F14 . 178.5(4) yes F12 . P5 . F15 . 92.3(4) yes F13 . P5 . F15 . 89.2(4) yes F14 . P5 . F15 . 90.4(4) yes F12 . P5 . F16 . 88.1(4) yes F13 . P5 . F16 . 89.4(4) yes F14 . P5 . F16 . 91.0(4) yes F15 . P5 . F16 . 178.5(4) yes N7 . C49 . C50 . 177.7(11) yes C49 . C50 . H501 . 109.643 no C49 . C50 . H502 . 109.603 no H501 . C50 . H502 . 109.559 no C49 . C50 . H503 . 109.393 no H501 . C50 . H503 . 109.342 no H502 . C50 . H503 . 109.286 no N8 . C51 . C52 . 175(2) yes C51 . C52 . H521 . 109.438 no C51 . C52 . H522 . 109.159 no H521 . C52 . H522 . 109.302 no C51 . C52 . H523 . 109.546 no H521 . C52 . H523 . 109.797 no H522 . C52 . H523 . 109.582 no N9 . C53 . C54 . 163(3) yes C53 . C54 . H541 . 109.688 no C53 . C54 . H542 . 110.038 no H541 . C54 . H542 . 109.091 no C53 . C54 . H543 . 109.858 no H541 . C54 . H543 . 108.956 no H542 . C54 . H543 . 109.186 no N10 . C55 . C56 . 159(3) yes C55 . C56 . H561 . 109.271 no C55 . C56 . H562 . 109.430 no H561 . C56 . H562 . 109.408 no C55 . C56 . H563 . 109.661 no H561 . C56 . H563 . 109.489 no H562 . C56 . H563 . 109.568 no C61 . C60 . H601 . 109.623 no C61 . C60 . H602 . 109.500 no C61 . C60 . H603 . 109.551 no H601 . C60 . H603 . 109.491 no H602 . C60 . H603 . 109.254 no C60 . C61 . C62 . 120.6(8) yes C60 . C61 . C66 . 120.3(8) yes C62 . C61 . C66 . 119.2(6) yes C61 . C62 . C63 . 119.7(7) yes C61 . C62 . H621 . 120.181 no C63 . C62 . H621 . 120.097 no C62 . C63 . C64 . 120.4(7) yes C62 . C63 . H631 . 119.839 no C64 . C63 . H631 . 119.780 no C63 . C64 . C65 . 119.8(7) yes C63 . C64 . H641 . 120.164 no C65 . C64 . H641 . 120.085 no C64 . C65 . C66 . 119.3(7) yes C64 . C65 . H651 . 120.421 no C66 . C65 . H651 . 120.309 no C61 . C66 . C65 . 121.7(7) yes C61 . C66 . H661 . 119.104 no C65 . C66 . H661 . 119.209 no