# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? #============================================================================== _publ_contact_author_name 'James D. Wilton-Ely' _publ_contact_author_email james.wilton-ely@chem.ox.ac.uk loop_ _publ_author_name _publ_author_address J.Wilton-Ely ; Chemistry Research Laboratory University of Oxford, Mansfield Road, Oxford, OX1 3TA, UK. ; A.R.Cowley ; Chemistry Research Laboratory University of Oxford, Mansfield Road, Oxford, OX1 3TA, UK. ; G.Hogarth ; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK. ; E.J.Knight ; Chemistry Research Laboratory University of Oxford, Mansfield Road, Oxford, OX1 3TA, UK. ; _journal_volume ? _journal_page_first ? _journal_page_last ? _ccdc_journal_depnumber ? _publ_section_title ; Bifunctional dithiocarbamates: A bridge between coordination chemistry and nanoscale materials ; _publ_section_abstract ; A dithiocarbamate-based methodology is employed to prepare linked heteromultimetallic complexes and then further exploited in the surface functionalisation of gold nanoparticles. ; #============================================================================== data_2 _database_code_depnum_ccdc_archive 'CCDC 677009' #============================================================================== _audit_creation_date 08-09-24 _audit_creation_method CRYSTALS_ver_12.86 _publ_section_exptl_refinement ; The BF4 counterion exhibits a considerable degree of disorder and is modelled over two positions, but due to the nature of the disorder, copious restraints were required to maintain a feasible geometry and sensible atomic displacement parameters. ; _oxford_structure_analysis_title arc1612 _chemical_name_systematic . _chemical_melting_point 'not measured' _cell_length_a 13.9532(2) _cell_length_b 15.4074(2) _cell_length_c 25.2067(4) _cell_angle_alpha 102.9433(6) _cell_angle_beta 92.8485(6) _cell_angle_gamma 106.8897(6) _cell_volume 5015.09(13) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 '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' 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' Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986 5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C99 H98 B2 Cl6 F8 N2 O1 P4 Pd1 Ru1 S4 # Dc = 1.44 Fooo = 2284.00 Mu = 6.99 M = 2177.83 # Found Formula = C99 H98 B2 Cl6 F8 N2 O1 P6 Pd1 Ru1 S4 # Dc = 1.48 FOOO = 2284.00 Mu = 7.32 M = 2239.78 _chemical_formula_sum 'C99 H98 B2 Cl6 F8 N2 O1 P6 Pd1 Ru1 S4' _chemical_formula_moiety ; C92 H82 N2 P6 Pd Ru S4, C4 H10 O, 2(B F4), 3(C H2 Cl2) ; _chemical_compound_source . _chemical_formula_weight 2239.78 _cell_measurement_reflns_used 75176 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_max 0.28 _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2284 _exptl_absorpt_coefficient_mu 0.732 # Sheldrick geometric approximatio 0.84 0.92 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_T_max 0.92 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _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 150 _diffrn_reflns_number 75176 _reflns_number_total 22434 _diffrn_reflns_av_R_equivalents 0.044 # Number of reflections with Friedels Law is 22434 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 23003 _diffrn_reflns_theta_min 5.100 _diffrn_reflns_theta_max 27.483 _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 25.010 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 32 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min -19 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 32 _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 -1.09 _refine_diff_density_max 1.60 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 15431 _refine_ls_number_restraints 98 _refine_ls_number_parameters 1217 _oxford_refine_ls_R_factor_ref 0.0590 _refine_ls_wR_factor_ref 0.0628 _refine_ls_goodness_of_fit_ref 1.0596 _refine_ls_shift/su_max 0.000625 # The values computed from all data _oxford_reflns_number_all 22434 _refine_ls_R_factor_all 0.0892 _refine_ls_wR_factor_all 0.0804 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 16889 _refine_ls_R_factor_gt 0.0647 _refine_ls_wR_factor_gt 0.0650 # 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 constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.58 0.371 1.07 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. 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 atomsattached 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 _oxford_atom_site_special_shape _atom_site_attached_hydrogens Pd1 Pd 0.22305(2) 0.37811(2) 0.032960(12) 0.0362 1.0000 Uani . . . . . . . S2 S 0.33772(8) 0.52309(7) 0.08013(4) 0.0390 1.0000 Uani . . . . . . . C3 C 0.3395(3) 0.4729(3) 0.13550(18) 0.0423 1.0000 Uani . . . . . . . S4 S 0.25291(9) 0.36343(8) 0.12254(4) 0.0482 1.0000 Uani . . . . . . . N5 N 0.4043(3) 0.5112(3) 0.18017(15) 0.0484 1.0000 Uani . . . . . . . C6 C 0.4858(4) 0.6000(3) 0.18726(19) 0.0482 1.0000 Uani . . . . . . . C7 C 0.4945(4) 0.6608(4) 0.24494(19) 0.0498 1.0000 Uani . . . . . . . N8 N 0.5060(3) 0.6072(3) 0.28456(16) 0.0478 1.0000 Uani . . . . . . . C9 C 0.4192(4) 0.5232(4) 0.2788(2) 0.0540 1.0000 Uani . . . . . . . C10 C 0.4100(4) 0.4605(4) 0.2235(2) 0.0572 1.0000 Uani . . . . . . . C11 C 0.5910(3) 0.6256(3) 0.31680(16) 0.0397 1.0000 Uani . . . . . . . S12 S 0.60877(8) 0.55854(7) 0.35980(4) 0.0372 1.0000 Uani . . . . . . . Ru13 Ru 0.77520(2) 0.67304(2) 0.392147(12) 0.0327 1.0000 Uani . . . . . . . S14 S 0.69455(8) 0.72038(7) 0.32041(4) 0.0382 1.0000 Uani . . . . . . . P15 P 0.84124(8) 0.58595(8) 0.43975(4) 0.0348 1.0000 Uani . . . . . . . C16 C 0.9176(3) 0.5493(3) 0.38601(17) 0.0410 1.0000 Uani . . . . . . . P17 P 0.85950(8) 0.58941(8) 0.33250(4) 0.0363 1.0000 Uani . . . . . . . C18 C 0.9604(3) 0.6500(3) 0.29841(17) 0.0414 1.0000 Uani . . . . . . . C19 C 1.0460(4) 0.6222(4) 0.29079(19) 0.0475 1.0000 Uani . . . . . . . C20 C 1.1238(4) 0.6747(4) 0.2666(2) 0.0582 1.0000 Uani . . . . . . . C21 C 1.1148(4) 0.7499(4) 0.2501(2) 0.0611 1.0000 Uani . . . . . . . C22 C 1.0293(4) 0.7781(4) 0.2570(2) 0.0593 1.0000 Uani . . . . . . . C23 C 0.9513(4) 0.7279(3) 0.28165(18) 0.0470 1.0000 Uani . . . . . . . C24 C 0.7939(3) 0.4862(3) 0.27684(17) 0.0420 1.0000 Uani . . . . . . . C25 C 0.7265(4) 0.4969(3) 0.23820(18) 0.0439 1.0000 Uani . . . . . . . C26 C 0.6761(4) 0.4223(4) 0.19368(19) 0.0505 1.0000 Uani . . . . . . . C27 C 0.6928(4) 0.3374(4) 0.1884(2) 0.0587 1.0000 Uani . . . . . . . C28 C 0.7592(5) 0.3268(4) 0.2256(3) 0.0706 1.0000 Uani . . . . . . . C29 C 0.8105(5) 0.4006(4) 0.2703(2) 0.0614 1.0000 Uani . . . . . . . C30 C 0.7548(3) 0.4764(3) 0.44779(19) 0.0407 1.0000 Uani . . . . . . . C31 C 0.7418(4) 0.4580(3) 0.4995(2) 0.0445 1.0000 Uani . . . . . . . C32 C 0.6724(4) 0.3742(3) 0.5036(2) 0.0498 1.0000 Uani . . . . . . . C33 C 0.6176(4) 0.3091(4) 0.4572(2) 0.0537 1.0000 Uani . . . . . . . C34 C 0.6304(4) 0.3263(3) 0.4058(2) 0.0479 1.0000 Uani . . . . . . . C35 C 0.6983(3) 0.4101(3) 0.4014(2) 0.0429 1.0000 Uani . . . . . . . C36 C 0.9247(3) 0.6328(3) 0.50458(17) 0.0366 1.0000 Uani . . . . . . . C37 C 1.0206(3) 0.6236(3) 0.50960(18) 0.0401 1.0000 Uani . . . . . . . C38 C 1.0812(4) 0.6600(3) 0.5601(2) 0.0458 1.0000 Uani . . . . . . . C39 C 1.0453(4) 0.7029(3) 0.60570(19) 0.0489 1.0000 Uani . . . . . . . C40 C 0.9493(4) 0.7107(3) 0.60129(18) 0.0464 1.0000 Uani . . . . . . . C41 C 0.8895(3) 0.6760(3) 0.55088(17) 0.0417 1.0000 Uani . . . . . . . P42 P 0.71516(8) 0.76404(7) 0.46180(4) 0.0345 1.0000 Uani . . . . . . . C43 C 0.8382(3) 0.8554(3) 0.48649(17) 0.0382 1.0000 Uani . . . . . . . P44 P 0.90422(8) 0.81242(8) 0.42907(4) 0.0348 1.0000 Uani . . . . . . . C45 C 1.0297(3) 0.8208(3) 0.45864(17) 0.0365 1.0000 Uani . . . . . . . C46 C 1.0695(3) 0.8655(3) 0.51303(18) 0.0399 1.0000 Uani . . . . . . . C47 C 1.1659(4) 0.8675(3) 0.5320(2) 0.0455 1.0000 Uani . . . . . . . C48 C 1.2226(4) 0.8272(3) 0.4981(2) 0.0486 1.0000 Uani . . . . . . . C49 C 1.1847(4) 0.7832(3) 0.4437(2) 0.0481 1.0000 Uani . . . . . . . C50 C 1.0896(3) 0.7809(3) 0.42452(19) 0.0434 1.0000 Uani . . . . . . . C51 C 0.9344(3) 0.9053(3) 0.39185(16) 0.0374 1.0000 Uani . . . . . . . C52 C 0.8551(4) 0.9280(3) 0.36873(18) 0.0432 1.0000 Uani . . . . . . . C53 C 0.8738(4) 0.9938(3) 0.3379(2) 0.0516 1.0000 Uani . . . . . . . C54 C 0.9716(4) 1.0383(3) 0.3306(2) 0.0554 1.0000 Uani . . . . . . . C55 C 1.0505(4) 1.0177(4) 0.3539(2) 0.0546 1.0000 Uani . . . . . . . C56 C 1.0328(4) 0.9508(3) 0.38399(19) 0.0449 1.0000 Uani . . . . . . . C57 C 0.6684(3) 0.7243(3) 0.52088(16) 0.0358 1.0000 Uani . . . . . . . C58 C 0.6240(3) 0.6293(3) 0.51644(18) 0.0394 1.0000 Uani . . . . . . . C59 C 0.5920(3) 0.5975(3) 0.5620(2) 0.0457 1.0000 Uani . . . . . . . C60 C 0.6053(4) 0.6615(4) 0.6125(2) 0.0508 1.0000 Uani . . . . . . . C61 C 0.6482(4) 0.7561(4) 0.6173(2) 0.0546 1.0000 Uani . . . . . . . C62 C 0.6786(4) 0.7880(3) 0.57127(18) 0.0453 1.0000 Uani . . . . . . . C63 C 0.6223(3) 0.8197(3) 0.44578(17) 0.0389 1.0000 Uani . . . . . . . C64 C 0.5274(3) 0.7618(3) 0.42205(19) 0.0449 1.0000 Uani . . . . . . . C65 C 0.4518(4) 0.7984(4) 0.4106(2) 0.0529 1.0000 Uani . . . . . . . C66 C 0.4715(4) 0.8931(4) 0.4236(3) 0.0699 1.0000 Uani . . . . . . . C67 C 0.5649(5) 0.9523(4) 0.4472(4) 0.0809 1.0000 Uani . . . . . . . C68 C 0.6410(4) 0.9162(4) 0.4585(3) 0.0590 1.0000 Uani . . . . . . . P69 P 0.22293(8) 0.41294(8) -0.05094(4) 0.0361 1.0000 Uani . . . . . . . C70 C 0.2639(3) 0.3285(3) -0.09908(17) 0.0399 1.0000 Uani . . . . . . . C71 C 0.2186(4) 0.2874(3) -0.15315(18) 0.0456 1.0000 Uani . . . . . . . C72 C 0.2539(5) 0.2209(4) -0.1861(2) 0.0557 1.0000 Uani . . . . . . . C73 C 0.3310(5) 0.1941(4) -0.1666(2) 0.0600 1.0000 Uani . . . . . . . C74 C 0.3762(4) 0.2343(4) -0.1125(2) 0.0588 1.0000 Uani . . . . . . . C75 C 0.3427(4) 0.3012(3) -0.0791(2) 0.0475 1.0000 Uani . . . . . . . C76 C 0.3136(3) 0.5275(3) -0.04801(16) 0.0396 1.0000 Uani . . . . . . . C77 C 0.2829(4) 0.6067(3) -0.0341(2) 0.0478 1.0000 Uani . . . . . . . C78 C 0.3489(4) 0.6943(4) -0.0307(2) 0.0578 1.0000 Uani . . . . . . . C79 C 0.4489(4) 0.7032(4) -0.0411(2) 0.0597 1.0000 Uani . . . . . . . C80 C 0.4796(4) 0.6256(4) -0.0541(2) 0.0527 1.0000 Uani . . . . . . . C81 C 0.4133(3) 0.5378(3) -0.05735(19) 0.0460 1.0000 Uani . . . . . . . C82 C 0.1072(3) 0.4233(3) -0.08023(16) 0.0380 1.0000 Uani . . . . . . . C83 C 0.1039(4) 0.4543(3) -0.12864(18) 0.0432 1.0000 Uani . . . . . . . C84 C 0.0180(4) 0.4663(4) -0.1494(2) 0.0509 1.0000 Uani . . . . . . . C85 C -0.0683(4) 0.4482(4) -0.1229(2) 0.0526 1.0000 Uani . . . . . . . C86 C -0.0655(4) 0.4197(4) -0.0749(2) 0.0533 1.0000 Uani . . . . . . . C87 C 0.0209(3) 0.4072(3) -0.05361(19) 0.0436 1.0000 Uani . . . . . . . P88 P 0.11832(9) 0.22439(8) 0.00700(5) 0.0406 1.0000 Uani . . . . . . . C89 C 0.0006(3) 0.2143(3) 0.03626(18) 0.0432 1.0000 Uani . . . . . . . C90 C -0.0129(4) 0.2898(3) 0.07289(19) 0.0463 1.0000 Uani . . . . . . . C91 C -0.1016(4) 0.2803(4) 0.0971(2) 0.0566 1.0000 Uani . . . . . . . C92 C -0.1760(4) 0.1949(4) 0.0845(2) 0.0539 1.0000 Uani . . . . . . . C93 C -0.1640(4) 0.1191(4) 0.0474(2) 0.0553 1.0000 Uani . . . . . . . C94 C -0.0763(4) 0.1281(3) 0.0233(2) 0.0498 1.0000 Uani . . . . . . . C95 C 0.0788(4) 0.1570(3) -0.06437(18) 0.0434 1.0000 Uani . . . . . . . C96 C 0.0008(4) 0.1720(3) -0.09299(19) 0.0500 1.0000 Uani . . . . . . . C97 C -0.0341(4) 0.1203(4) -0.1469(2) 0.0590 1.0000 Uani . . . . . . . C98 C 0.0109(5) 0.0551(4) -0.1716(2) 0.0655 1.0000 Uani . . . . . . . C99 C 0.0895(5) 0.0413(4) -0.1435(2) 0.0621 1.0000 Uani . . . . . . . C100 C 0.1242(4) 0.0922(3) -0.0896(2) 0.0520 1.0000 Uani . . . . . . . C101 C 0.1830(4) 0.1578(3) 0.03893(19) 0.0467 1.0000 Uani . . . . . . . C102 C 0.1429(4) 0.1160(3) 0.0806(2) 0.0533 1.0000 Uani . . . . . . . C103 C 0.1973(5) 0.0691(4) 0.1045(2) 0.0665 1.0000 Uani . . . . . . . C104 C 0.2872(5) 0.0623(4) 0.0878(3) 0.0680 1.0000 Uani . . . . . . . C105 C 0.3260(4) 0.1025(4) 0.0467(3) 0.0591 1.0000 Uani . . . . . . . C106 C 0.2756(4) 0.1516(4) 0.0236(2) 0.0554 1.0000 Uani . . . . . . . Cl107 Cl -0.0388(2) 0.20880(17) 0.23487(11) 0.1126 1.0000 Uani . . . . . . . C108 C 0.0831(8) 0.2689(7) 0.2350(5) 0.1172 1.0000 Uani . . . . . . . Cl109 Cl 0.1677(2) 0.2135(2) 0.25024(14) 0.1410 1.0000 Uani . . . . . . . Cl110 Cl 0.24501(16) 0.81361(17) 0.09226(13) 0.1181 1.0000 Uani . . . . . . . C111 C 0.3530(5) 0.7892(5) 0.1127(3) 0.0781 1.0000 Uani . . . . . . . Cl112 Cl 0.3582(3) 0.7772(3) 0.17873(12) 0.1471 1.0000 Uani . . . . . . . Cl113 Cl 0.59528(18) -0.06713(18) 0.29980(10) 0.1081 1.0000 Uani . . . . . . . C114 C 0.6018(8) 0.0330(7) 0.2787(5) 0.1295 1.0000 Uani . . . . . . . Cl115 Cl 0.6902(4) 0.1318(2) 0.3220(3) 0.2331 1.0000 Uani . . . . . . . F116 F 0.1784(3) 0.4846(3) 0.2894(2) 0.1033 1.0000 Uani . . . . . . . B117 B 0.2073(5) 0.5165(6) 0.3467(3) 0.0666 1.0000 Uani . . . . . . . F118 F 0.2603(4) 0.4628(4) 0.3612(2) 0.1200 1.0000 Uani . . . . . . . F119 F 0.2636(4) 0.6059(3) 0.3550(2) 0.1086 1.0000 Uani . . . . . . . F120 F 0.1261(5) 0.5127(6) 0.3737(3) 0.1723 1.0000 Uani . . . . . . . O126 O 0.3827(4) 0.0811(5) 0.2753(2) 0.1020 1.0000 Uani . . . . . . . C127 C 0.3012(8) -0.0032(7) 0.2744(5) 0.1227 1.0000 Uani . . . . . . . C128 C 0.3159(9) -0.0306(8) 0.3274(5) 0.1237 1.0000 Uani . . . . . . . C129 C 0.3827(10) 0.1117(11) 0.2277(3) 0.1403 1.0000 Uani . . . . . . . C130 C 0.4616(9) 0.2077(11) 0.2349(5) 0.1535 1.0000 Uani . . . . . . . H61 H 0.5502 0.5875 0.1825 0.0532 1.0000 Uiso R . . . . . . H62 H 0.4701 0.6322 0.1608 0.0530 1.0000 Uiso R . . . . . . H71 H 0.5537 0.7174 0.2515 0.0580 1.0000 Uiso R . . . . . . H72 H 0.4333 0.6801 0.2488 0.0579 1.0000 Uiso R . . . . . . H92 H 0.4291 0.4903 0.3063 0.0619 1.0000 Uiso R . . . . . . H91 H 0.3576 0.5411 0.2824 0.0618 1.0000 Uiso R . . . . . . H101 H 0.4685 0.4381 0.2211 0.0660 1.0000 Uiso R . . . . . . H102 H 0.3487 0.4086 0.2181 0.0660 1.0000 Uiso R . . . . . . H161 H 0.9889 0.5830 0.3953 0.0479 1.0000 Uiso R . . . . . . H162 H 0.9079 0.4832 0.3764 0.0481 1.0000 Uiso R . . . . . . H191 H 1.0526 0.5698 0.3017 0.0560 1.0000 Uiso R . . . . . . H201 H 1.1826 0.6572 0.2623 0.0678 1.0000 Uiso R . . . . . . H211 H 1.1669 0.7833 0.2339 0.0692 1.0000 Uiso R . . . . . . H221 H 1.0231 0.8301 0.2452 0.0699 1.0000 Uiso R . . . . . . H231 H 0.8936 0.7465 0.2868 0.0547 1.0000 Uiso R . . . . . . H251 H 0.7144 0.5547 0.2420 0.0529 1.0000 Uiso R . . . . . . H261 H 0.6307 0.4300 0.1682 0.0569 1.0000 Uiso R . . . . . . H271 H 0.6587 0.2873 0.1592 0.0610 1.0000 Uiso R . . . . . . H281 H 0.7722 0.2695 0.2211 0.0810 1.0000 Uiso R . . . . . . H291 H 0.8561 0.3918 0.2952 0.0729 1.0000 Uiso R . . . . . . H311 H 0.7798 0.5020 0.5316 0.0539 1.0000 Uiso R . . . . . . H321 H 0.6639 0.3626 0.5382 0.0630 1.0000 Uiso R . . . . . . H331 H 0.5715 0.2530 0.4603 0.0631 1.0000 Uiso R . . . . . . H341 H 0.5950 0.2819 0.3740 0.0561 1.0000 Uiso R . . . . . . H351 H 0.7061 0.4230 0.3668 0.0519 1.0000 Uiso R . . . . . . H371 H 1.0441 0.5925 0.4795 0.0490 1.0000 Uiso R . . . . . . H381 H 1.1464 0.6555 0.5634 0.0551 1.0000 Uiso R . . . . . . H391 H 1.0867 0.7272 0.6396 0.0549 1.0000 Uiso R . . . . . . H401 H 0.9246 0.7395 0.6320 0.0531 1.0000 Uiso R . . . . . . H411 H 0.8243 0.6823 0.5479 0.0499 1.0000 Uiso R . . . . . . H431 H 0.8669 0.8518 0.5211 0.0423 1.0000 Uiso R . . . . . . H432 H 0.8351 0.9174 0.4893 0.0420 1.0000 Uiso R . . . . . . H461 H 1.0310 0.8932 0.5361 0.0447 1.0000 Uiso R . . . . . . H471 H 1.1922 0.8968 0.5686 0.0543 1.0000 Uiso R . . . . . . H481 H 1.2867 0.8285 0.5118 0.0559 1.0000 Uiso R . . . . . . H491 H 1.2228 0.7550 0.4204 0.0561 1.0000 Uiso R . . . . . . H501 H 1.0650 0.7533 0.3881 0.0493 1.0000 Uiso R . . . . . . H521 H 0.7891 0.8997 0.3738 0.0481 1.0000 Uiso R . . . . . . H531 H 0.8189 1.0084 0.3221 0.0609 1.0000 Uiso R . . . . . . H541 H 0.9836 1.0826 0.3098 0.0629 1.0000 Uiso R . . . . . . H551 H 1.1162 1.0483 0.3491 0.0632 1.0000 Uiso R . . . . . . H561 H 1.0871 0.9366 0.3992 0.0519 1.0000 Uiso R . . . . . . H581 H 0.6153 0.5861 0.4823 0.0461 1.0000 Uiso R . . . . . . H591 H 0.5629 0.5338 0.5588 0.0552 1.0000 Uiso R . . . . . . H601 H 0.5843 0.6400 0.6431 0.0629 1.0000 Uiso R . . . . . . H611 H 0.6575 0.7987 0.6517 0.0641 1.0000 Uiso R . . . . . . H621 H 0.7055 0.8522 0.5745 0.0520 1.0000 Uiso R . . . . . . H641 H 0.5139 0.6971 0.4139 0.0521 1.0000 Uiso R . . . . . . H651 H 0.3886 0.7588 0.3936 0.0618 1.0000 Uiso R . . . . . . H661 H 0.4203 0.9182 0.4162 0.0898 1.0000 Uiso R . . . . . . H671 H 0.5774 1.0168 0.4555 0.0929 1.0000 Uiso R . . . . . . H681 H 0.7047 0.9566 0.4749 0.0702 1.0000 Uiso R . . . . . . H711 H 0.1655 0.3044 -0.1665 0.0527 1.0000 Uiso R . . . . . . H721 H 0.2238 0.1942 -0.2220 0.0658 1.0000 Uiso R . . . . . . H731 H 0.3531 0.1490 -0.1892 0.0719 1.0000 Uiso R . . . . . . H741 H 0.4288 0.2160 -0.0993 0.0738 1.0000 Uiso R . . . . . . H751 H 0.3731 0.3293 -0.0431 0.0567 1.0000 Uiso R . . . . . . H771 H 0.2170 0.6012 -0.0273 0.0560 1.0000 Uiso R . . . . . . H781 H 0.3277 0.7473 -0.0211 0.0650 1.0000 Uiso R . . . . . . H791 H 0.4938 0.7620 -0.0388 0.0661 1.0000 Uiso R . . . . . . H801 H 0.5457 0.6314 -0.0608 0.0620 1.0000 Uiso R . . . . . . H811 H 0.4350 0.4850 -0.0660 0.0520 1.0000 Uiso R . . . . . . H831 H 0.1607 0.4664 -0.1463 0.0491 1.0000 Uiso R . . . . . . H841 H 0.0168 0.4868 -0.1812 0.0579 1.0000 Uiso R . . . . . . H851 H -0.1268 0.4562 -0.1377 0.0619 1.0000 Uiso R . . . . . . H861 H -0.1223 0.4083 -0.0568 0.0619 1.0000 Uiso R . . . . . . H871 H 0.0225 0.3886 -0.0211 0.0490 1.0000 Uiso R . . . . . . H901 H 0.0379 0.3477 0.0818 0.0521 1.0000 Uiso R . . . . . . H911 H -0.1104 0.3316 0.1214 0.0651 1.0000 Uiso R . . . . . . H921 H -0.2353 0.1876 0.1011 0.0631 1.0000 Uiso R . . . . . . H931 H -0.2160 0.0620 0.0384 0.0611 1.0000 Uiso R . . . . . . H941 H -0.0683 0.0764 -0.0019 0.0549 1.0000 Uiso R . . . . . . H961 H -0.0295 0.2160 -0.0765 0.0570 1.0000 Uiso R . . . . . . H971 H -0.0877 0.1297 -0.1660 0.0650 1.0000 Uiso R . . . . . . H981 H -0.0123 0.0205 -0.2077 0.0709 1.0000 Uiso R . . . . . . H991 H 0.1198 -0.0022 -0.1605 0.0688 1.0000 Uiso R . . . . . . H1001 H 0.1787 0.0830 -0.0706 0.0605 1.0000 Uiso R . . . . . . H1021 H 0.0811 0.1194 0.0916 0.0597 1.0000 Uiso R . . . . . . H1031 H 0.1725 0.0433 0.1328 0.0782 1.0000 Uiso R . . . . . . H1041 H 0.3215 0.0295 0.1045 0.0800 1.0000 Uiso R . . . . . . H1051 H 0.3864 0.0977 0.0354 0.0692 1.0000 Uiso R . . . . . . H1061 H 0.3039 0.1809 -0.0032 0.0641 1.0000 Uiso R . . . . . . H1081 H 0.0984 0.3281 0.2623 0.1413 1.0000 Uiso R . . . . . . H1082 H 0.0917 0.2800 0.1990 0.1412 1.0000 Uiso R . . . . . . H1111 H 0.4115 0.8406 0.1103 0.0951 1.0000 Uiso R . . . . . . H1112 H 0.3534 0.7303 0.0881 0.0950 1.0000 Uiso R . . . . . . H1142 H 0.6224 0.0260 0.2420 0.1573 1.0000 Uiso R . . . . . . H1141 H 0.5361 0.0442 0.2787 0.1570 1.0000 Uiso R . . . . . . H1271 H 0.3014 -0.0538 0.2435 0.1392 1.0000 Uiso R . . . . . . H1272 H 0.2367 0.0108 0.2707 0.1389 1.0000 Uiso R . . . . . . H1281 H 0.2562 -0.0789 0.3312 0.1830 1.0000 Uiso R . . . . . . H1282 H 0.3737 -0.0532 0.3272 0.1831 1.0000 Uiso R . . . . . . H1283 H 0.3277 0.0233 0.3579 0.1830 1.0000 Uiso R . . . . . . H1291 H 0.3983 0.0675 0.1981 0.2229 1.0000 Uiso R . . . . . . H1292 H 0.3160 0.1168 0.2182 0.2230 1.0000 Uiso R . . . . . . H1302 H 0.4711 0.2208 0.1999 0.2489 1.0000 Uiso R . . . . . . H1301 H 0.5238 0.2070 0.2526 0.2489 1.0000 Uiso R . . . . . . H1303 H 0.4373 0.2538 0.2570 0.2489 1.0000 Uiso R . . . . . . F1210 F 0.5194(16) -0.0712(10) 0.0546(6) 0.2024 0.417(11) Uani D U P . 1 . . B1220 B 0.5670(11) 0.0028(10) 0.0985(7) 0.1323 0.417(11) Uani D U P . 1 . . F1230 F 0.5087(13) -0.0003(12) 0.1407(6) 0.1365 0.417(11) Uani D U P . 1 . . F1240 F 0.5793(13) 0.0858(10) 0.0841(9) 0.1339 0.417(11) Uani D U P . 1 . . F1250 F 0.6599(11) -0.0032(16) 0.1148(10) 0.1578 0.417(11) Uani D U P . 1 . . F1211 F 0.6291(13) -0.0303(9) 0.0823(5) 0.1585 0.583(11) Uani D U P . 2 . . B1221 B 0.6067(9) 0.0238(8) 0.1286(5) 0.1165 0.583(11) Uani D U P . 2 . . F1231 F 0.5367(8) -0.0325(7) 0.1522(4) 0.1105 0.583(11) Uani D U P . 2 . . F1241 F 0.5739(10) 0.0923(7) 0.1148(6) 0.1340 0.583(11) Uani D U P . 2 . . F1251 F 0.6936(8) 0.0658(9) 0.1652(5) 0.1785 0.583(11) Uani D U P . 2 . . 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 Pd1 0.03708(17) 0.03682(17) 0.02863(15) 0.00835(12) 0.00668(12) 0.00163(13) S2 0.0404(5) 0.0377(5) 0.0328(5) 0.0103(4) 0.0030(4) 0.0018(4) C3 0.042(2) 0.044(2) 0.037(2) 0.0168(18) 0.0084(18) 0.0026(19) S4 0.0526(6) 0.0446(6) 0.0343(5) 0.0148(4) 0.0006(5) -0.0077(5) N5 0.051(2) 0.045(2) 0.0367(19) 0.0152(16) -0.0034(16) -0.0054(17) C6 0.047(3) 0.048(3) 0.042(2) 0.016(2) 0.0015(19) -0.001(2) C7 0.049(3) 0.053(3) 0.043(2) 0.014(2) -0.002(2) 0.009(2) N8 0.044(2) 0.054(2) 0.042(2) 0.0208(17) -0.0010(16) 0.0025(18) C9 0.039(2) 0.070(3) 0.044(3) 0.027(2) -0.0016(19) -0.004(2) C10 0.054(3) 0.055(3) 0.053(3) 0.029(2) -0.005(2) -0.007(2) C11 0.040(2) 0.045(2) 0.0303(19) 0.0093(17) 0.0075(16) 0.0074(18) S12 0.0357(5) 0.0403(5) 0.0320(5) 0.0115(4) 0.0047(4) 0.0042(4) Ru13 0.03192(16) 0.03575(17) 0.02748(15) 0.00850(12) 0.00675(12) 0.00496(13) S14 0.0384(5) 0.0405(5) 0.0327(5) 0.0120(4) 0.0052(4) 0.0055(4) P15 0.0339(5) 0.0387(5) 0.0308(5) 0.0101(4) 0.0087(4) 0.0080(4) C16 0.037(2) 0.050(2) 0.036(2) 0.0137(18) 0.0108(17) 0.0108(19) P17 0.0376(5) 0.0400(5) 0.0298(5) 0.0089(4) 0.0097(4) 0.0086(4) C18 0.041(2) 0.045(2) 0.032(2) 0.0072(17) 0.0098(17) 0.0054(19) C19 0.045(2) 0.058(3) 0.038(2) 0.011(2) 0.0136(19) 0.014(2) C20 0.043(3) 0.081(4) 0.047(3) 0.014(3) 0.018(2) 0.014(3) C21 0.055(3) 0.064(3) 0.057(3) 0.021(3) 0.024(2) 0.001(3) C22 0.069(3) 0.056(3) 0.051(3) 0.021(2) 0.023(3) 0.009(3) C23 0.049(3) 0.052(3) 0.038(2) 0.013(2) 0.0138(19) 0.010(2) C24 0.042(2) 0.046(2) 0.033(2) 0.0064(17) 0.0130(17) 0.0074(19) C25 0.048(2) 0.046(2) 0.037(2) 0.0079(18) 0.0110(18) 0.013(2) C26 0.047(3) 0.061(3) 0.035(2) 0.007(2) 0.0071(19) 0.008(2) C27 0.059(3) 0.054(3) 0.048(3) -0.005(2) 0.012(2) 0.007(2) C28 0.094(5) 0.050(3) 0.061(3) -0.005(3) 0.002(3) 0.027(3) C29 0.071(4) 0.060(3) 0.053(3) 0.002(2) 0.004(3) 0.029(3) C30 0.040(2) 0.039(2) 0.048(2) 0.0162(19) 0.0144(19) 0.0145(18) C31 0.048(2) 0.041(2) 0.048(2) 0.0171(19) 0.020(2) 0.013(2) C32 0.049(3) 0.050(3) 0.060(3) 0.026(2) 0.023(2) 0.017(2) C33 0.043(3) 0.043(2) 0.076(4) 0.021(2) 0.015(2) 0.008(2) C34 0.040(2) 0.042(2) 0.058(3) 0.010(2) 0.002(2) 0.011(2) C35 0.038(2) 0.046(2) 0.048(2) 0.014(2) 0.0100(19) 0.0144(19) C36 0.038(2) 0.039(2) 0.034(2) 0.0137(16) 0.0054(16) 0.0094(17) C37 0.042(2) 0.037(2) 0.041(2) 0.0140(17) 0.0068(18) 0.0095(18) C38 0.042(2) 0.046(2) 0.049(3) 0.016(2) 0.003(2) 0.012(2) C39 0.051(3) 0.050(3) 0.039(2) 0.010(2) -0.004(2) 0.008(2) C40 0.056(3) 0.047(2) 0.035(2) 0.0112(19) 0.009(2) 0.013(2) C41 0.043(2) 0.048(2) 0.034(2) 0.0105(18) 0.0066(17) 0.0127(19) P42 0.0319(5) 0.0363(5) 0.0313(5) 0.0075(4) 0.0082(4) 0.0048(4) C43 0.032(2) 0.041(2) 0.035(2) 0.0065(17) 0.0068(16) 0.0038(17) P44 0.0317(5) 0.0384(5) 0.0312(5) 0.0086(4) 0.0075(4) 0.0055(4) C45 0.0316(19) 0.037(2) 0.037(2) 0.0104(16) 0.0061(16) 0.0036(16) C46 0.038(2) 0.035(2) 0.043(2) 0.0095(17) 0.0073(17) 0.0053(17) C47 0.049(3) 0.041(2) 0.044(2) 0.0115(19) 0.002(2) 0.010(2) C48 0.036(2) 0.048(3) 0.060(3) 0.016(2) 0.002(2) 0.010(2) C49 0.041(2) 0.047(3) 0.055(3) 0.011(2) 0.014(2) 0.012(2) C50 0.039(2) 0.045(2) 0.040(2) 0.0075(18) 0.0085(18) 0.0067(19) C51 0.043(2) 0.035(2) 0.0319(19) 0.0070(16) 0.0063(17) 0.0084(17) C52 0.043(2) 0.039(2) 0.041(2) 0.0058(18) 0.0049(18) 0.0058(19) C53 0.061(3) 0.046(3) 0.047(3) 0.011(2) 0.004(2) 0.016(2) C54 0.075(4) 0.042(2) 0.049(3) 0.019(2) 0.019(2) 0.010(2) C55 0.058(3) 0.048(3) 0.055(3) 0.019(2) 0.018(2) 0.006(2) C56 0.044(2) 0.045(2) 0.042(2) 0.0138(19) 0.0116(19) 0.0057(19) C57 0.0312(19) 0.044(2) 0.0319(19) 0.0083(16) 0.0104(15) 0.0101(17) C58 0.035(2) 0.043(2) 0.038(2) 0.0110(17) 0.0084(17) 0.0083(18) C59 0.043(2) 0.048(2) 0.050(3) 0.020(2) 0.017(2) 0.013(2) C60 0.055(3) 0.062(3) 0.042(2) 0.023(2) 0.018(2) 0.017(2) C61 0.060(3) 0.067(3) 0.036(2) 0.013(2) 0.016(2) 0.017(3) C62 0.046(2) 0.046(2) 0.041(2) 0.0092(19) 0.0126(19) 0.009(2) C63 0.037(2) 0.048(2) 0.033(2) 0.0122(17) 0.0136(16) 0.0120(18) C64 0.039(2) 0.049(2) 0.044(2) 0.0122(19) 0.0105(19) 0.009(2) C65 0.041(2) 0.065(3) 0.052(3) 0.015(2) 0.012(2) 0.014(2) C66 0.048(3) 0.066(4) 0.109(5) 0.033(3) 0.014(3) 0.029(3) C67 0.057(3) 0.042(3) 0.146(7) 0.023(4) 0.018(4) 0.018(3) C68 0.045(3) 0.042(3) 0.087(4) 0.012(3) 0.012(3) 0.010(2) P69 0.0367(5) 0.0393(5) 0.0300(5) 0.0094(4) 0.0090(4) 0.0070(4) C70 0.044(2) 0.039(2) 0.037(2) 0.0111(17) 0.0181(18) 0.0089(18) C71 0.057(3) 0.044(2) 0.034(2) 0.0136(18) 0.0140(19) 0.009(2) C72 0.076(4) 0.049(3) 0.041(2) 0.012(2) 0.026(2) 0.016(3) C73 0.078(4) 0.051(3) 0.059(3) 0.017(2) 0.041(3) 0.023(3) C74 0.059(3) 0.055(3) 0.072(4) 0.026(3) 0.024(3) 0.022(3) C75 0.045(2) 0.048(3) 0.050(3) 0.016(2) 0.016(2) 0.010(2) C76 0.036(2) 0.049(2) 0.0303(19) 0.0140(17) 0.0045(16) 0.0046(18) C77 0.042(2) 0.047(3) 0.049(3) 0.012(2) 0.008(2) 0.006(2) C78 0.054(3) 0.045(3) 0.071(3) 0.018(2) 0.006(3) 0.008(2) C79 0.049(3) 0.049(3) 0.070(3) 0.020(3) -0.001(2) -0.004(2) C80 0.035(2) 0.060(3) 0.059(3) 0.020(2) 0.006(2) 0.004(2) C81 0.040(2) 0.050(3) 0.045(2) 0.013(2) 0.0058(19) 0.008(2) C82 0.041(2) 0.040(2) 0.0301(19) 0.0064(16) 0.0066(16) 0.0083(18) C83 0.044(2) 0.044(2) 0.035(2) 0.0074(18) 0.0072(18) 0.0066(19) C84 0.058(3) 0.051(3) 0.039(2) 0.007(2) 0.000(2) 0.015(2) C85 0.047(3) 0.049(3) 0.059(3) 0.004(2) -0.002(2) 0.018(2) C86 0.042(2) 0.057(3) 0.060(3) 0.009(2) 0.016(2) 0.015(2) C87 0.042(2) 0.046(2) 0.040(2) 0.0087(19) 0.0118(18) 0.0093(19) P88 0.0428(6) 0.0370(5) 0.0355(5) 0.0072(4) 0.0107(4) 0.0030(5) C89 0.045(2) 0.043(2) 0.038(2) 0.0115(18) 0.0110(18) 0.0049(19) C90 0.048(2) 0.040(2) 0.043(2) 0.0060(19) 0.013(2) 0.004(2) C91 0.058(3) 0.047(3) 0.059(3) 0.008(2) 0.022(2) 0.008(2) C92 0.047(3) 0.050(3) 0.062(3) 0.016(2) 0.022(2) 0.008(2) C93 0.049(3) 0.047(3) 0.060(3) 0.014(2) 0.009(2) -0.003(2) C94 0.051(3) 0.042(2) 0.047(3) 0.004(2) 0.010(2) 0.004(2) C95 0.050(3) 0.036(2) 0.038(2) 0.0093(17) 0.0096(19) 0.0032(19) C96 0.056(3) 0.046(3) 0.042(2) 0.010(2) 0.013(2) 0.006(2) C97 0.064(3) 0.061(3) 0.041(3) 0.013(2) 0.007(2) 0.003(3) C98 0.084(4) 0.055(3) 0.039(3) 0.002(2) 0.018(3) -0.002(3) C99 0.078(4) 0.052(3) 0.049(3) 0.006(2) 0.023(3) 0.013(3) C100 0.060(3) 0.044(2) 0.046(3) 0.011(2) 0.013(2) 0.007(2) C101 0.050(3) 0.041(2) 0.041(2) 0.0096(18) 0.0032(19) 0.002(2) C102 0.059(3) 0.046(3) 0.049(3) 0.015(2) 0.010(2) 0.005(2) C103 0.074(4) 0.059(3) 0.062(3) 0.031(3) 0.002(3) 0.001(3) C104 0.063(4) 0.052(3) 0.087(4) 0.027(3) -0.007(3) 0.011(3) C105 0.047(3) 0.046(3) 0.082(4) 0.017(3) 0.004(3) 0.010(2) C106 0.050(3) 0.044(3) 0.067(3) 0.018(2) 0.010(2) 0.004(2) Cl107 0.1304(19) 0.0984(15) 0.1097(16) 0.0277(12) -0.0055(14) 0.0385(14) C108 0.136(8) 0.091(6) 0.123(7) 0.041(5) 0.035(6) 0.018(6) Cl109 0.1151(19) 0.158(3) 0.143(2) 0.0062(19) 0.0271(17) 0.0529(19) Cl110 0.0768(12) 0.0936(14) 0.189(3) 0.0426(16) -0.0039(14) 0.0321(11) C111 0.064(4) 0.075(4) 0.095(5) 0.018(4) 0.007(3) 0.023(3) Cl112 0.215(3) 0.194(3) 0.1093(18) 0.0713(19) 0.067(2) 0.148(3) Cl113 0.0938(14) 0.1173(17) 0.0971(14) 0.0041(12) 0.0169(11) 0.0244(12) C114 0.117(8) 0.111(7) 0.146(9) -0.007(6) -0.017(7) 0.048(6) Cl115 0.200(4) 0.099(2) 0.357(7) -0.031(3) -0.124(4) 0.073(2) F116 0.080(3) 0.078(3) 0.133(4) -0.011(2) -0.017(3) 0.030(2) B117 0.061(4) 0.092(5) 0.067(4) 0.041(4) 0.028(3) 0.035(4) F118 0.113(4) 0.170(5) 0.151(4) 0.108(4) 0.072(3) 0.095(4) F119 0.126(4) 0.090(3) 0.096(3) 0.001(2) 0.006(3) 0.031(3) F120 0.136(5) 0.284(8) 0.236(7) 0.207(7) 0.136(5) 0.151(6) O126 0.096(4) 0.125(5) 0.083(4) 0.007(3) 0.008(3) 0.047(4) C127 0.108(7) 0.096(6) 0.125(8) -0.020(6) 0.025(6) 0.007(5) C128 0.121(8) 0.125(8) 0.113(8) 0.010(6) -0.016(6) 0.040(6) C129 0.176(11) 0.232(14) 0.056(5) 0.027(6) 0.014(6) 0.134(11) C130 0.119(8) 0.225(14) 0.139(9) 0.112(10) 0.053(7) 0.030(9) F1210 0.261(17) 0.132(11) 0.211(14) 0.058(10) 0.149(14) 0.025(12) B1220 0.116(13) 0.100(12) 0.186(16) 0.048(12) 0.093(12) 0.020(11) F1230 0.134(11) 0.094(10) 0.167(12) 0.014(9) 0.065(10) 0.020(8) F1240 0.102(8) 0.117(9) 0.197(17) 0.083(10) 0.042(11) 0.019(7) F1250 0.136(12) 0.139(14) 0.220(18) 0.084(13) 0.060(13) 0.040(11) F1211 0.230(15) 0.114(9) 0.159(11) 0.045(8) 0.131(11) 0.069(10) B1221 0.127(12) 0.085(9) 0.149(13) 0.034(9) 0.097(10) 0.035(9) F1231 0.119(8) 0.077(6) 0.121(7) 0.020(5) 0.059(6) 0.005(5) F1241 0.134(8) 0.102(6) 0.181(13) 0.062(7) 0.051(9) 0.034(5) F1251 0.141(9) 0.180(12) 0.196(13) 0.086(10) 0.043(9) -0.012(8) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.3014(4) 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 Pd1 . S2 . 2.3469(11) yes Pd1 . C3 . 2.823(4) yes Pd1 . S4 . 2.3480(11) yes Pd1 . P69 . 2.2953(11) yes Pd1 . P88 . 2.3179(11) yes S2 . C3 . 1.743(4) yes C3 . S4 . 1.716(4) yes C3 . N5 . 1.313(6) yes N5 . C6 . 1.471(6) yes N5 . C10 . 1.491(6) yes C6 . C7 . 1.521(7) yes C6 . H61 . 0.979 no C6 . H62 . 0.968 no C7 . N8 . 1.462(6) yes C7 . H71 . 0.987 no C7 . H72 . 0.985 no N8 . C9 . 1.466(6) yes N8 . C11 . 1.324(6) yes C9 . C10 . 1.483(8) yes C9 . H92 . 0.973 no C9 . H91 . 0.979 no C10 . H101 . 0.974 no C10 . H102 . 0.964 no C11 . S12 . 1.710(4) yes C11 . S14 . 1.712(4) yes S12 . Ru13 . 2.4406(10) yes Ru13 . S14 . 2.4358(11) yes Ru13 . P15 . 2.3279(11) yes Ru13 . P17 . 2.3437(11) yes Ru13 . P42 . 2.3401(11) yes Ru13 . P44 . 2.3260(11) yes P15 . C16 . 1.855(4) yes P15 . P17 . 2.7387(14) yes P15 . C30 . 1.828(4) yes P15 . C36 . 1.828(4) yes C16 . P17 . 1.848(5) yes C16 . H161 . 0.968 no C16 . H162 . 0.959 no P17 . C18 . 1.819(4) yes P17 . C24 . 1.834(4) yes C18 . C19 . 1.389(7) yes C18 . C23 . 1.395(7) yes C19 . C20 . 1.406(7) yes C19 . H191 . 0.937 no C20 . C21 . 1.352(8) yes C20 . H201 . 0.940 no C21 . C22 . 1.388(8) yes C21 . H211 . 0.932 no C22 . C23 . 1.401(6) yes C22 . H221 . 0.939 no C23 . H231 . 0.936 no C24 . C25 . 1.390(7) yes C24 . C29 . 1.379(7) yes C25 . C26 . 1.396(7) yes C25 . H251 . 0.939 no C26 . C27 . 1.373(8) yes C26 . H261 . 0.931 no C27 . C28 . 1.356(9) yes C27 . H271 . 0.927 no C28 . C29 . 1.395(8) yes C28 . H281 . 0.935 no C29 . H291 . 0.930 no C30 . C31 . 1.404(6) yes C30 . C35 . 1.392(7) yes C31 . C32 . 1.399(6) yes C31 . H311 . 0.947 no C32 . C33 . 1.378(8) yes C32 . H321 . 0.937 no C33 . C34 . 1.390(7) yes C33 . H331 . 0.938 no C34 . C35 . 1.394(6) yes C34 . H341 . 0.933 no C35 . H351 . 0.939 no C36 . C37 . 1.390(6) yes C36 . C41 . 1.395(6) yes C37 . C38 . 1.395(6) yes C37 . H371 . 0.930 no C38 . C39 . 1.386(7) yes C38 . H381 . 0.933 no C39 . C40 . 1.381(7) yes C39 . H391 . 0.942 no C40 . C41 . 1.388(6) yes C40 . H401 . 0.936 no C41 . H411 . 0.943 no P42 . C43 . 1.847(4) yes P42 . P44 . 2.7467(14) yes P42 . C57 . 1.814(4) yes P42 . C63 . 1.824(5) yes C43 . P44 . 1.855(4) yes C43 . H431 . 0.962 no C43 . H432 . 0.956 no P44 . C45 . 1.826(4) yes P44 . C51 . 1.843(4) yes C45 . C46 . 1.393(6) yes C45 . C50 . 1.396(6) yes C46 . C47 . 1.394(7) yes C46 . H461 . 0.928 no C47 . C48 . 1.364(7) yes C47 . H471 . 0.933 no C48 . C49 . 1.387(7) yes C48 . H481 . 0.935 no C49 . C50 . 1.377(7) yes C49 . H491 . 0.932 no C50 . H501 . 0.922 no C51 . C52 . 1.392(6) yes C51 . C56 . 1.394(6) yes C52 . C53 . 1.386(7) yes C52 . H521 . 0.927 no C53 . C54 . 1.380(8) yes C53 . H531 . 0.951 no C54 . C55 . 1.370(8) yes C54 . H541 . 0.933 no C55 . C56 . 1.387(7) yes C55 . H551 . 0.928 no C56 . H561 . 0.935 no C57 . C58 . 1.390(6) yes C57 . C62 . 1.393(6) yes C58 . C59 . 1.390(6) yes C58 . H581 . 0.941 no C59 . C60 . 1.391(7) yes C59 . H591 . 0.931 no C60 . C61 . 1.379(7) yes C60 . H601 . 0.935 no C61 . C62 . 1.398(6) yes C61 . H611 . 0.938 no C62 . H621 . 0.933 no C63 . C64 . 1.379(6) yes C63 . C68 . 1.391(7) yes C64 . C65 . 1.379(7) yes C64 . H641 . 0.932 no C65 . C66 . 1.362(8) yes C65 . H651 . 0.930 no C66 . C67 . 1.369(9) yes C66 . H661 . 0.936 no C67 . C68 . 1.378(8) yes C67 . H671 . 0.929 no C68 . H681 . 0.935 no P69 . C70 . 1.813(4) yes P69 . C76 . 1.833(4) yes P69 . C82 . 1.806(5) yes C70 . C71 . 1.397(6) yes C70 . C75 . 1.394(7) yes C71 . C72 . 1.391(7) yes C71 . H711 . 0.928 no C72 . C73 . 1.365(8) yes C72 . H721 . 0.928 no C73 . C74 . 1.395(8) yes C73 . H731 . 0.932 no C74 . C75 . 1.387(7) yes C74 . H741 . 0.930 no C75 . H751 . 0.933 no C76 . C77 . 1.386(7) yes C76 . C81 . 1.392(6) yes C77 . C78 . 1.377(7) yes C77 . H771 . 0.926 no C78 . C79 . 1.405(8) yes C78 . H781 . 0.934 no C79 . C80 . 1.363(8) yes C79 . H791 . 0.928 no C80 . C81 . 1.382(7) yes C80 . H801 . 0.928 no C81 . H811 . 0.933 no C82 . C83 . 1.410(6) yes C82 . C87 . 1.394(6) yes C83 . C84 . 1.362(7) yes C83 . H831 . 0.921 no C84 . C85 . 1.393(7) yes C84 . H841 . 0.925 no C85 . C86 . 1.380(8) yes C85 . H851 . 0.931 no C86 . C87 . 1.377(7) yes C86 . H861 . 0.926 no C87 . H871 . 0.928 no P88 . C89 . 1.814(5) yes P88 . C95 . 1.831(5) yes P88 . C101 . 1.830(5) yes C89 . C90 . 1.380(6) yes C89 . C94 . 1.401(6) yes C90 . C91 . 1.390(7) yes C90 . H901 . 0.937 no C91 . C92 . 1.378(7) yes C91 . H911 . 0.928 no C92 . C93 . 1.381(7) yes C92 . H921 . 0.933 no C93 . C94 . 1.379(7) yes C93 . H931 . 0.935 no C94 . H941 . 0.939 no C95 . C96 . 1.380(7) yes C95 . C100 . 1.387(7) yes C96 . C97 . 1.393(7) yes C96 . H961 . 0.932 no C97 . C98 . 1.383(9) yes C97 . H971 . 0.934 no C98 . C99 . 1.370(9) yes C98 . H981 . 0.932 no C99 . C100 . 1.390(7) yes C99 . H991 . 0.931 no C100 . H1001 . 0.942 no C101 . C102 . 1.409(7) yes C101 . C106 . 1.391(7) yes C102 . C103 . 1.390(8) yes C102 . H1021 . 0.930 no C103 . C104 . 1.367(9) yes C103 . H1031 . 0.927 no C104 . C105 . 1.377(8) yes C104 . H1041 . 0.936 no C105 . C106 . 1.369(8) yes C105 . H1051 . 0.920 no C106 . H1061 . 0.935 no Cl107 . C108 . 1.683(10) yes C108 . Cl109 . 1.720(11) yes C108 . H1081 . 0.971 no C108 . H1082 . 0.969 no Cl110 . C111 . 1.736(7) yes C111 . Cl112 . 1.717(8) yes C111 . H1111 . 0.973 no C111 . H1112 . 0.979 no Cl113 . C114 . 1.721(12) yes C114 . Cl115 . 1.750(10) yes C114 . H1142 . 0.973 no C114 . H1141 . 0.980 no F116 . B117 . 1.415(9) yes B117 . F118 . 1.353(8) yes B117 . F119 . 1.336(9) yes B117 . F120 . 1.344(8) yes O126 . C127 . 1.452(11) yes O126 . C129 . 1.382(11) yes C127 . C128 . 1.509(15) yes C127 . H1271 . 0.972 no C127 . H1272 . 0.989 no C128 . H1281 . 0.968 no C128 . H1282 . 0.966 no C128 . H1283 . 0.965 no C129 . C130 . 1.532(18) yes C129 . H1291 . 0.972 no C129 . H1292 . 0.978 no C130 . H1302 . 0.956 no C130 . H1301 . 0.960 no C130 . H1303 . 0.954 no F1210 . B1220 . 1.373(9) yes B1220 . F1230 . 1.373(9) yes B1220 . F1240 . 1.372(9) yes B1220 . F1250 . 1.376(9) yes F1211 . B1221 . 1.380(8) yes B1221 . F1231 . 1.364(8) yes B1221 . F1241 . 1.368(8) yes B1221 . F1251 . 1.381(9) yes 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 S2 . Pd1 . C3 . 38.01(9) yes S2 . Pd1 . S4 . 75.20(4) yes C3 . Pd1 . S4 . 37.35(9) yes S2 . Pd1 . P69 . 95.15(4) yes C3 . Pd1 . P69 . 132.60(9) yes S4 . Pd1 . P69 . 169.35(4) yes S2 . Pd1 . P88 . 165.26(4) yes C3 . Pd1 . P88 . 127.27(9) yes S4 . Pd1 . P88 . 90.18(4) yes P69 . Pd1 . P88 . 99.25(4) yes Pd1 . S2 . C3 . 85.96(15) yes S2 . C3 . Pd1 . 56.03(13) yes S2 . C3 . S4 . 111.9(2) yes Pd1 . C3 . S4 . 56.13(13) yes S2 . C3 . N5 . 124.1(3) yes Pd1 . C3 . N5 . 171.1(4) yes S4 . C3 . N5 . 123.9(3) yes C3 . S4 . Pd1 . 86.53(15) yes C3 . N5 . C6 . 122.7(4) yes C3 . N5 . C10 . 121.8(4) yes C6 . N5 . C10 . 114.9(4) yes N5 . C6 . C7 . 109.7(4) yes N5 . C6 . H61 . 109.8 no C7 . C6 . H61 . 108.0 no N5 . C6 . H62 . 108.7 no C7 . C6 . H62 . 109.4 no H61 . C6 . H62 . 111.1 no C6 . C7 . N8 . 109.0(4) yes C6 . C7 . H71 . 110.4 no N8 . C7 . H71 . 109.1 no C6 . C7 . H72 . 108.8 no N8 . C7 . H72 . 110.8 no H71 . C7 . H72 . 108.8 no C7 . N8 . C9 . 112.6(4) yes C7 . N8 . C11 . 123.3(4) yes C9 . N8 . C11 . 123.6(4) yes N8 . C9 . C10 . 108.8(4) yes N8 . C9 . H92 . 110.0 no C10 . C9 . H92 . 108.9 no N8 . C9 . H91 . 109.5 no C10 . C9 . H91 . 108.7 no H92 . C9 . H91 . 110.7 no N5 . C10 . C9 . 110.6(4) yes N5 . C10 . H101 . 109.8 no C9 . C10 . H101 . 108.7 no N5 . C10 . H102 . 108.2 no C9 . C10 . H102 . 109.0 no H101 . C10 . H102 . 110.5 no N8 . C11 . S12 . 123.9(3) yes N8 . C11 . S14 . 123.3(3) yes S12 . C11 . S14 . 112.9(2) yes C11 . S12 . Ru13 . 87.69(15) yes S12 . Ru13 . S14 . 71.56(4) yes S12 . Ru13 . P15 . 97.88(4) yes S14 . Ru13 . P15 . 162.52(4) yes S12 . Ru13 . P17 . 94.55(4) yes S14 . Ru13 . P17 . 94.72(4) yes P15 . Ru13 . P17 . 71.78(4) yes S12 . Ru13 . P42 . 93.26(4) yes S14 . Ru13 . P42 . 92.71(4) yes P15 . Ru13 . P42 . 101.96(4) yes P17 . Ru13 . P42 . 170.60(4) yes S12 . Ru13 . P44 . 162.56(4) yes S14 . Ru13 . P44 . 99.04(4) yes P15 . Ru13 . P44 . 94.52(4) yes P17 . Ru13 . P44 . 100.96(4) yes P42 . Ru13 . P44 . 72.12(4) yes Ru13 . S14 . C11 . 87.82(15) yes Ru13 . P15 . C16 . 95.66(14) yes Ru13 . P15 . P17 . 54.38(3) yes Ru13 . P15 . C30 . 117.37(15) yes C16 . P15 . C30 . 104.7(2) yes P17 . P15 . C30 . 113.44(15) yes Ru13 . P15 . C36 . 125.63(14) yes C16 . P15 . C36 . 107.1(2) yes P17 . P15 . C36 . 136.01(14) yes C30 . P15 . C36 . 103.8(2) yes P15 . C16 . P17 . 95.4(2) yes P15 . C16 . H161 . 112.8 no P17 . C16 . H161 . 111.4 no P15 . C16 . H162 . 113.7 no P17 . C16 . H162 . 113.3 no H161 . C16 . H162 . 109.6 no C16 . P17 . Ru13 . 95.31(14) yes Ru13 . P17 . P15 . 53.84(3) yes C16 . P17 . C18 . 107.7(2) yes Ru13 . P17 . C18 . 120.66(15) yes P15 . P17 . C18 . 133.29(15) yes C16 . P17 . C24 . 107.8(2) yes Ru13 . P17 . C24 . 123.24(15) yes P15 . P17 . C24 . 120.58(14) yes C18 . P17 . C24 . 100.78(19) yes P17 . C18 . C19 . 121.5(4) yes P17 . C18 . C23 . 118.0(3) yes C19 . C18 . C23 . 120.5(4) yes C18 . C19 . C20 . 118.9(5) yes C18 . C19 . H191 . 121.0 no C20 . C19 . H191 . 120.1 no C19 . C20 . C21 . 120.7(5) yes C19 . C20 . H201 . 119.2 no C21 . C20 . H201 . 120.1 no C20 . C21 . C22 . 121.1(5) yes C20 . C21 . H211 . 119.3 no C22 . C21 . H211 . 119.6 no C21 . C22 . C23 . 119.4(5) yes C21 . C22 . H221 . 120.9 no C23 . C22 . H221 . 119.7 no C22 . C23 . C18 . 119.4(5) yes C22 . C23 . H231 . 120.3 no C18 . C23 . H231 . 120.3 no P17 . C24 . C25 . 117.3(4) yes P17 . C24 . C29 . 123.9(4) yes C25 . C24 . C29 . 118.8(4) yes C24 . C25 . C26 . 120.6(5) yes C24 . C25 . H251 . 119.9 no C26 . C25 . H251 . 119.5 no C25 . C26 . C27 . 119.6(5) yes C25 . C26 . H261 . 120.0 no C27 . C26 . H261 . 120.4 no C26 . C27 . C28 . 120.1(5) yes C26 . C27 . H271 . 119.9 no C28 . C27 . H271 . 120.0 no C27 . C28 . C29 . 121.1(6) yes C27 . C28 . H281 . 119.8 no C29 . C28 . H281 . 119.1 no C28 . C29 . C24 . 119.8(5) yes C28 . C29 . H291 . 119.6 no C24 . C29 . H291 . 120.6 no P15 . C30 . C31 . 122.0(4) yes P15 . C30 . C35 . 119.0(3) yes C31 . C30 . C35 . 119.0(4) yes C30 . C31 . C32 . 119.7(5) yes C30 . C31 . H311 . 120.3 no C32 . C31 . H311 . 120.0 no C31 . C32 . C33 . 120.6(5) yes C31 . C32 . H321 . 119.2 no C33 . C32 . H321 . 120.2 no C32 . C33 . C34 . 120.2(4) yes C32 . C33 . H331 . 120.0 no C34 . C33 . H331 . 119.8 no C33 . C34 . C35 . 119.7(5) yes C33 . C34 . H341 . 120.8 no C35 . C34 . H341 . 119.5 no C34 . C35 . C30 . 120.8(4) yes C34 . C35 . H351 . 120.2 no C30 . C35 . H351 . 119.0 no P15 . C36 . C37 . 122.0(3) yes P15 . C36 . C41 . 118.9(3) yes C37 . C36 . C41 . 119.0(4) yes C36 . C37 . C38 . 119.8(4) yes C36 . C37 . H371 . 120.1 no C38 . C37 . H371 . 120.1 no C37 . C38 . C39 . 120.5(4) yes C37 . C38 . H381 . 120.1 no C39 . C38 . H381 . 119.4 no C38 . C39 . C40 . 120.0(4) yes C38 . C39 . H391 . 119.8 no C40 . C39 . H391 . 120.1 no C39 . C40 . C41 . 119.6(4) yes C39 . C40 . H401 . 120.4 no C41 . C40 . H401 . 120.0 no C36 . C41 . C40 . 121.0(4) yes C36 . C41 . H411 . 119.6 no C40 . C41 . H411 . 119.4 no Ru13 . P42 . C43 . 95.29(13) yes Ru13 . P42 . P44 . 53.70(3) yes Ru13 . P42 . C57 . 122.97(14) yes C43 . P42 . C57 . 106.89(19) yes P44 . P42 . C57 . 132.69(14) yes Ru13 . P42 . C63 . 121.05(14) yes C43 . P42 . C63 . 108.8(2) yes P44 . P42 . C63 . 121.21(13) yes C57 . P42 . C63 . 100.61(18) yes P42 . C43 . P44 . 95.80(19) yes P42 . C43 . H431 . 111.9 no P44 . C43 . H431 . 111.8 no P42 . C43 . H432 . 113.2 no P44 . C43 . H432 . 114.2 no H431 . C43 . H432 . 109.5 no C43 . P44 . Ru13 . 95.56(13) yes Ru13 . P44 . P42 . 54.18(3) yes C43 . P44 . C45 . 107.09(19) yes Ru13 . P44 . C45 . 124.93(14) yes P42 . P44 . C45 . 134.20(13) yes C43 . P44 . C51 . 105.2(2) yes Ru13 . P44 . C51 . 120.34(14) yes P42 . P44 . C51 . 117.37(15) yes C45 . P44 . C51 . 101.38(19) yes P44 . C45 . C46 . 123.9(3) yes P44 . C45 . C50 . 118.0(3) yes C46 . C45 . C50 . 118.2(4) yes C45 . C46 . C47 . 119.7(4) yes C45 . C46 . H461 . 119.2 no C47 . C46 . H461 . 121.1 no C46 . C47 . C48 . 121.1(4) yes C46 . C47 . H471 . 119.7 no C48 . C47 . H471 . 119.2 no C47 . C48 . C49 . 120.0(4) yes C47 . C48 . H481 . 119.7 no C49 . C48 . H481 . 120.2 no C48 . C49 . C50 . 119.3(4) yes C48 . C49 . H491 . 120.4 no C50 . C49 . H491 . 120.3 no C45 . C50 . C49 . 121.7(4) yes C45 . C50 . H501 . 118.8 no C49 . C50 . H501 . 119.5 no P44 . C51 . C52 . 118.3(3) yes P44 . C51 . C56 . 122.8(4) yes C52 . C51 . C56 . 118.8(4) yes C51 . C52 . C53 . 120.5(4) yes C51 . C52 . H521 . 120.8 no C53 . C52 . H521 . 118.8 no C52 . C53 . C54 . 119.9(5) yes C52 . C53 . H531 . 119.7 no C54 . C53 . H531 . 120.4 no C53 . C54 . C55 . 120.2(5) yes C53 . C54 . H541 . 119.5 no C55 . C54 . H541 . 120.3 no C54 . C55 . C56 . 120.4(5) yes C54 . C55 . H551 . 119.9 no C56 . C55 . H551 . 119.7 no C51 . C56 . C55 . 120.1(5) yes C51 . C56 . H561 . 120.2 no C55 . C56 . H561 . 119.7 no P42 . C57 . C58 . 120.0(3) yes P42 . C57 . C62 . 120.6(3) yes C58 . C57 . C62 . 119.4(4) yes C57 . C58 . C59 . 120.6(4) yes C57 . C58 . H581 . 119.7 no C59 . C58 . H581 . 119.7 no C58 . C59 . C60 . 119.6(4) yes C58 . C59 . H591 . 120.2 no C60 . C59 . H591 . 120.2 no C59 . C60 . C61 . 120.4(4) yes C59 . C60 . H601 . 119.5 no C61 . C60 . H601 . 120.1 no C60 . C61 . C62 . 119.9(5) yes C60 . C61 . H611 . 119.9 no C62 . C61 . H611 . 120.2 no C61 . C62 . C57 . 120.0(4) yes C61 . C62 . H621 . 119.6 no C57 . C62 . H621 . 120.4 no P42 . C63 . C64 . 117.3(4) yes P42 . C63 . C68 . 123.6(4) yes C64 . C63 . C68 . 119.1(4) yes C63 . C64 . C65 . 120.9(5) yes C63 . C64 . H641 . 119.7 no C65 . C64 . H641 . 119.4 no C64 . C65 . C66 . 119.1(5) yes C64 . C65 . H651 . 120.3 no C66 . C65 . H651 . 120.7 no C65 . C66 . C67 . 121.3(5) yes C65 . C66 . H661 . 119.3 no C67 . C66 . H661 . 119.4 no C66 . C67 . C68 . 119.9(5) yes C66 . C67 . H671 . 120.3 no C68 . C67 . H671 . 119.8 no C63 . C68 . C67 . 119.7(5) yes C63 . C68 . H681 . 120.3 no C67 . C68 . H681 . 120.0 no Pd1 . P69 . C70 . 109.19(15) yes Pd1 . P69 . C76 . 111.68(13) yes C70 . P69 . C76 . 105.76(19) yes Pd1 . P69 . C82 . 117.23(14) yes C70 . P69 . C82 . 110.0(2) yes C76 . P69 . C82 . 102.3(2) yes P69 . C70 . C71 . 123.9(4) yes P69 . C70 . C75 . 116.7(3) yes C71 . C70 . C75 . 119.3(4) yes C70 . C71 . C72 . 119.2(5) yes C70 . C71 . H711 . 119.9 no C72 . C71 . H711 . 120.9 no C71 . C72 . C73 . 121.5(5) yes C71 . C72 . H721 . 118.7 no C73 . C72 . H721 . 119.8 no C72 . C73 . C74 . 119.7(5) yes C72 . C73 . H731 . 120.2 no C74 . C73 . H731 . 120.1 no C73 . C74 . C75 . 119.7(5) yes C73 . C74 . H741 . 119.6 no C75 . C74 . H741 . 120.7 no C70 . C75 . C74 . 120.6(5) yes C70 . C75 . H751 . 119.0 no C74 . C75 . H751 . 120.4 no P69 . C76 . C77 . 119.0(3) yes P69 . C76 . C81 . 121.9(4) yes C77 . C76 . C81 . 119.1(4) yes C76 . C77 . C78 . 120.9(5) yes C76 . C77 . H771 . 120.2 no C78 . C77 . H771 . 119.0 no C77 . C78 . C79 . 119.3(5) yes C77 . C78 . H781 . 120.3 no C79 . C78 . H781 . 120.4 no C78 . C79 . C80 . 120.0(5) yes C78 . C79 . H791 . 119.7 no C80 . C79 . H791 . 120.3 no C79 . C80 . C81 . 120.6(5) yes C79 . C80 . H801 . 120.0 no C81 . C80 . H801 . 119.3 no C76 . C81 . C80 . 120.1(5) yes C76 . C81 . H811 . 119.7 no C80 . C81 . H811 . 120.1 no P69 . C82 . C83 . 120.7(3) yes P69 . C82 . C87 . 120.9(3) yes C83 . C82 . C87 . 118.2(4) yes C82 . C83 . C84 . 120.8(4) yes C82 . C83 . H831 . 119.2 no C84 . C83 . H831 . 120.0 no C83 . C84 . C85 . 120.3(5) yes C83 . C84 . H841 . 119.9 no C85 . C84 . H841 . 119.7 no C84 . C85 . C86 . 119.5(5) yes C84 . C85 . H851 . 119.5 no C86 . C85 . H851 . 121.0 no C85 . C86 . C87 . 120.6(4) yes C85 . C86 . H861 . 120.0 no C87 . C86 . H861 . 119.4 no C82 . C87 . C86 . 120.5(4) yes C82 . C87 . H871 . 119.3 no C86 . C87 . H871 . 120.2 no Pd1 . P88 . C89 . 110.32(15) yes Pd1 . P88 . C95 . 123.90(14) yes C89 . P88 . C95 . 103.9(2) yes Pd1 . P88 . C101 . 105.51(15) yes C89 . P88 . C101 . 106.6(2) yes C95 . P88 . C101 . 105.5(2) yes P88 . C89 . C90 . 120.7(3) yes P88 . C89 . C94 . 119.9(4) yes C90 . C89 . C94 . 119.4(4) yes C89 . C90 . C91 . 120.4(4) yes C89 . C90 . H901 . 120.1 no C91 . C90 . H901 . 119.6 no C90 . C91 . C92 . 119.7(5) yes C90 . C91 . H911 . 119.9 no C92 . C91 . H911 . 120.5 no C91 . C92 . C93 . 120.5(5) yes C91 . C92 . H921 . 120.3 no C93 . C92 . H921 . 119.2 no C92 . C93 . C94 . 120.0(4) yes C92 . C93 . H931 . 119.7 no C94 . C93 . H931 . 120.3 no C89 . C94 . C93 . 120.0(5) yes C89 . C94 . H941 . 120.1 no C93 . C94 . H941 . 119.9 no P88 . C95 . C96 . 117.7(4) yes P88 . C95 . C100 . 122.2(4) yes C96 . C95 . C100 . 120.1(4) yes C95 . C96 . C97 . 119.8(5) yes C95 . C96 . H961 . 120.6 no C97 . C96 . H961 . 119.6 no C96 . C97 . C98 . 119.8(6) yes C96 . C97 . H971 . 119.7 no C98 . C97 . H971 . 120.5 no C97 . C98 . C99 . 120.5(5) yes C97 . C98 . H981 . 119.8 no C99 . C98 . H981 . 119.7 no C98 . C99 . C100 . 120.1(5) yes C98 . C99 . H991 . 120.0 no C100 . C99 . H991 . 119.9 no C99 . C100 . C95 . 119.7(5) yes C99 . C100 . H1001 . 119.9 no C95 . C100 . H1001 . 120.4 no P88 . C101 . C102 . 121.2(4) yes P88 . C101 . C106 . 119.6(4) yes C102 . C101 . C106 . 119.1(5) yes C101 . C102 . C103 . 118.4(5) yes C101 . C102 . H1021 . 120.5 no C103 . C102 . H1021 . 121.1 no C102 . C103 . C104 . 121.3(5) yes C102 . C103 . H1031 . 118.7 no C104 . C103 . H1031 . 119.9 no C103 . C104 . C105 . 120.3(5) yes C103 . C104 . H1041 . 119.1 no C105 . C104 . H1041 . 120.6 no C104 . C105 . C106 . 119.7(5) yes C104 . C105 . H1051 . 120.3 no C106 . C105 . H1051 . 119.9 no C101 . C106 . C105 . 121.1(5) yes C101 . C106 . H1061 . 119.7 no C105 . C106 . H1061 . 119.2 no Cl107 . C108 . Cl109 . 114.8(5) yes Cl107 . C108 . H1081 . 107.9 no Cl109 . C108 . H1081 . 107.9 no Cl107 . C108 . H1082 . 108.2 no Cl109 . C108 . H1082 . 108.1 no H1081 . C108 . H1082 . 109.9 no Cl110 . C111 . Cl112 . 112.9(4) yes Cl110 . C111 . H1111 . 108.4 no Cl112 . C111 . H1111 . 108.2 no Cl110 . C111 . H1112 . 108.1 no Cl112 . C111 . H1112 . 108.3 no H1111 . C111 . H1112 . 111.0 no Cl113 . C114 . Cl115 . 111.8(6) yes Cl113 . C114 . H1142 . 108.9 no Cl115 . C114 . H1142 . 107.9 no Cl113 . C114 . H1141 . 110.3 no Cl115 . C114 . H1141 . 107.6 no H1142 . C114 . H1141 . 110.3 no F116 . B117 . F118 . 107.6(6) yes F116 . B117 . F119 . 105.1(5) yes F118 . B117 . F119 . 112.3(7) yes F116 . B117 . F120 . 110.9(7) yes F118 . B117 . F120 . 111.8(5) yes F119 . B117 . F120 . 109.0(7) yes C127 . O126 . C129 . 114.9(9) yes O126 . C127 . C128 . 108.3(9) yes O126 . C127 . H1271 . 110.5 no C128 . C127 . H1271 . 109.8 no O126 . C127 . H1272 . 108.0 no C128 . C127 . H1272 . 111.0 no H1271 . C127 . H1272 . 109.3 no C127 . C128 . H1281 . 110.0 no C127 . C128 . H1282 . 109.0 no H1281 . C128 . H1282 . 110.2 no C127 . C128 . H1283 . 109.5 no H1281 . C128 . H1283 . 108.8 no H1282 . C128 . H1283 . 109.3 no O126 . C129 . C130 . 111.4(9) yes O126 . C129 . H1291 . 109.8 no C130 . C129 . H1291 . 108.1 no O126 . C129 . H1292 . 109.1 no C130 . C129 . H1292 . 108.6 no H1291 . C129 . H1292 . 109.7 no C129 . C130 . H1302 . 109.8 no C129 . C130 . H1301 . 108.7 no H1302 . C130 . H1301 . 110.3 no C129 . C130 . H1303 . 108.1 no H1302 . C130 . H1303 . 109.5 no H1301 . C130 . H1303 . 110.4 no F1210 . B1220 . F1230 . 108.9(8) yes F1210 . B1220 . F1240 . 110.1(9) yes F1230 . B1220 . F1240 . 109.0(8) yes F1210 . B1220 . F1250 . 109.5(8) yes F1230 . B1220 . F1250 . 109.9(9) yes F1240 . B1220 . F1250 . 109.3(8) yes F1211 . B1221 . F1231 . 109.1(8) yes F1211 . B1221 . F1241 . 109.6(8) yes F1231 . B1221 . F1241 . 112.1(8) yes F1211 . B1221 . F1251 . 108.5(8) yes F1231 . B1221 . F1251 . 108.8(8) yes F1241 . B1221 . F1251 . 108.6(8) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C31 . H311 . C41 . 133 0.95 2.59 3.312(8) yes C41 . H411 . C57 . 164 0.94 2.55 3.463(8) yes C50 . H501 . C18 . 165 0.92 2.55 3.445(8) yes C61 . H611 . O126 2_666 156 0.94 2.51 3.392(8) yes C100 . H1001 . C106 . 135 0.94 2.51 3.249(8) yes C114 . H1141 . O126 . 175 0.98 2.37 3.350(8) yes _chemical_name_common .