# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Oleg Ozerov' ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'Chun-Hsing Chen.' ; ? # Address 2 ; ; ? # Footnote 2 ; 'Claudia M. Fafard' '' '' 'Bruce Foxman' '' '' _publ_contact_author_name 'Oleg Ozerov' _publ_contact_author_address ; Department of Chemistry Brandeis University 415 Soouth Street, MS#015 Waltham Massachusetts 02454 UNITED STATES OF AMERICA ; _publ_contact_author_email OZEROV@BRANDEIS.EDU _publ_section_title ; Covalent Palladium-Zinc Bonds and Their Reactivity ; _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_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_volume ? _journal_year ? _publ_contact_author_fax '+44 1865 000000' _publ_contact_author_phone '+44 1865 000000' # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # 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 E. 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_Compound5_cif _database_code_depnum_ccdc_archive 'CCDC 651085' _audit_creation_date 06-01-23 _audit_creation_method CRYSTALS_ver_12.82 _oxford_structure_analysis_title OZ063 _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 22.7195(17) _cell_length_b 16.3813(9) _cell_length_c 18.0772(10) _cell_angle_alpha 90 _cell_angle_beta 127.920(6) _cell_angle_gamma 90 _cell_volume 5307.4(7) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -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 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' Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 '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' 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' 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' _cell_formula_units_Z 4 # Given Formula = C48 H64 F4 N2 P4 Pd2 Zn1 # Dc = 1.44 Fooo = 2352.00 Mu = 12.86 M = 573.56 # Found Formula = C48 H68 F4 N2 P4 Pd2 Zn1 # Dc = 1.44 FOOO = 2352.00 Mu = 12.86 M = 575.57 _chemical_formula_sum 'C48 H68 F4 N2 P4 Pd2 Zn1' _chemical_formula_moiety 'C48 H68 F4 N2 P4 Pd2 Zn1' _chemical_compound_source ? _chemical_formula_weight 1151.15 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 12 _cell_measurement_theta_max 13 _cell_measurement_temperature 294 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_min 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_max 0.24 _exptl_crystal_density_diffrn 1.441 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 2352 _exptl_absorpt_coefficient_mu 1.286 # Sheldrick geometric approximatio 0.83 0.83 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; Azimutal absorption correction (North et al., 1968) ; _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_T_max 0.83 _diffrn_measurement_device_type Unknown _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w/2\q _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _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 7200 _diffrn_standards_interval_count ? _diffrn_standards_number 3 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 294 _diffrn_reflns_number 5565 _reflns_number_total 5385 _diffrn_reflns_av_R_equivalents 0.015 # Number of reflections with Friedels Law is 5385 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 5355 _diffrn_reflns_theta_min 2.273 _diffrn_reflns_theta_max 26.267 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.267 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 0 _reflns_limit_h_min 0 _reflns_limit_h_max 28 _reflns_limit_k_min 0 _reflns_limit_k_max 20 _reflns_limit_l_min -22 _reflns_limit_l_max 17 _oxford_diffrn_Wilson_B_factor 3.77 _oxford_diffrn_Wilson_scale 109.16 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.35 _refine_diff_density_max 0.59 _refine_ls_number_reflns 3161 _refine_ls_number_restraints 0 _refine_ls_number_parameters 278 #_refine_ls_R_factor_ref 0.0395 _refine_ls_wR_factor_ref 0.0340 _refine_ls_goodness_of_fit_ref 1.1387 #_reflns_number_all 5385 _refine_ls_R_factor_all 0.1036 _refine_ls_wR_factor_all 0.0666 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>1.96u(I) _reflns_number_gt 3161 _refine_ls_R_factor_gt 0.0395 _refine_ls_wR_factor_gt 0.0340 _refine_ls_shift/su_max 0.002151 # 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: 0.894 0.423 0.893 0.174 0.247 ; _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 # Some potentially useful phrases are: ; Because the data were collected with molybdenum radiation, there were no measurable anomalous differences, as a consequence of which it was admissible to merge Friedel pairs of reflections. All hydrogen atoms were found in difference density syntheses. Hydrogen atoms were placed geometrically after each cycle. Hydrogen atoms were placed geometrically after each cycle, the preferred orientations of those groups whose conformations could not be assigned unambiguously having been previously identified by examination of a difference Fourier map. Hydrogen atoms were seen in a difference density synthesis. Those attached to carbon atoms were repositioned geometrically. Hydrogen were initially refined with soft restraints on the bonds to regularise their geometry (bond lengths to accepted values, angles either set by symmetry or to accepted values, and U[iso] dependent upon the adjacent bonded atom), after which they were refined with riding constraints only. donated by Bill Clegg: The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93-98, O---N in the range 0.86-0.89 and O---H = 0.82 \%A) and isotropic adps (U(H) in the range 1.2-1.5 times U~equiv~ of the adjacent atom), after which they were refined with riding constraints. . ; _publ_section_exptl_prep ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; User-defined data collection reference User defined data reduction User defined cell refinement Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. North, A.C.T., Phillips, D.C. and Mathews, F.S., (1968). Acta Cryst, A24, 351-359 Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of G\"ottingen, Federal Republic of Germany. 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 _atom_site_attached_hydrogens Pd1 Pd 0.0000 -0.04695(3) 0.2500 0.0559 1.0000 Uani S T . . . . Pd2 Pd 0.0000 0.24312(3) 0.2500 0.0495 1.0000 Uani S T . . . . Zn1 Zn 0.0000 0.09830(5) 0.2500 0.0577 1.0000 Uani S T . . . . P1 P -0.12447(7) -0.06565(7) 0.16908(10) 0.0535 1.0000 Uani . . . . . . P2 P 0.00663(8) 0.25847(7) 0.37888(9) 0.0552 1.0000 Uani . . . . . . F1 F -0.2310(2) -0.3155(2) 0.2308(3) 0.1053 1.0000 Uani . . . . . . F2 F 0.1215(2) 0.5101(2) 0.5973(2) 0.0990 1.0000 Uani . . . . . . N1 N 0.0000 -0.1781(3) 0.2500 0.0560 1.0000 Uani S T . . . . N2 N 0.0000 0.3733(3) 0.2500 0.0515 1.0000 Uani S T . . . . C1 C -0.0575(3) -0.2159(3) 0.2423(3) 0.0526 1.0000 Uani . . . . . . C2 C -0.0537(3) -0.2950(3) 0.2753(3) 0.0574 1.0000 Uani . . . . . . C3 C -0.1109(3) -0.3281(3) 0.2717(4) 0.0650 1.0000 Uani . . . . . . C4 C -0.1736(3) -0.2827(3) 0.2347(4) 0.0672 1.0000 Uani . . . . . . C5 C -0.1809(3) -0.2048(3) 0.2023(4) 0.0677 1.0000 Uani . . . . . . C6 C -0.1233(3) -0.1701(3) 0.2062(4) 0.0570 1.0000 Uani . . . . . . C7 C 0.0363(3) 0.3651(3) 0.4056(3) 0.0542 1.0000 Uani . . . . . . C8 C 0.0663(3) 0.3993(3) 0.4920(4) 0.0669 1.0000 Uani . . . . . . C9 C 0.0901(3) 0.4785(4) 0.5102(4) 0.0702 1.0000 Uani . . . . . . C10 C 0.0845(3) 0.5256(3) 0.4443(4) 0.0707 1.0000 Uani . . . . . . C11 C 0.0552(3) 0.4925(3) 0.3576(4) 0.0603 1.0000 Uani . . . . . . C12 C 0.0286(3) 0.4114(3) 0.3341(3) 0.0540 1.0000 Uani . . . . . . C13 C -0.1742(4) -0.0718(4) 0.0413(4) 0.0857 1.0000 Uani . . . . . . C14 C -0.2494(4) -0.1081(6) -0.0125(5) 0.1503 1.0000 Uani . . . . . . C15 C -0.1258(4) -0.1134(5) 0.0214(5) 0.1167 1.0000 Uani . . . . . . C16 C -0.1876(3) -0.0088(3) 0.1825(4) 0.0629 1.0000 Uani . . . . . . C17 C -0.2030(4) 0.0768(3) 0.1407(5) 0.0862 1.0000 Uani . . . . . . C18 C -0.1555(4) -0.0045(4) 0.2841(4) 0.0966 1.0000 Uani . . . . . . C19 C 0.0705(4) 0.2028(4) 0.4884(4) 0.0865 1.0000 Uani . . . . . . C20 C 0.0457(5) 0.1150(4) 0.4810(5) 0.1210 1.0000 Uani . . . . . . C21 C 0.1481(4) 0.2061(4) 0.5138(5) 0.1183 1.0000 Uani . . . . . . C22 C -0.0844(3) 0.2565(3) 0.3565(4) 0.0691 1.0000 Uani . . . . . . C23 C -0.0816(4) 0.2842(4) 0.4386(5) 0.0925 1.0000 Uani . . . . . . C24 C -0.1405(4) 0.3053(4) 0.2689(5) 0.0953 1.0000 Uani . . . . . . H21 H -0.0101 -0.3268 0.3006 0.0667 1.0000 Uiso R . . . . . H31 H -0.1069 -0.3816 0.2947 0.0807 1.0000 Uiso R . . . . . H51 H -0.2253 -0.1747 0.1768 0.0814 1.0000 Uiso R . . . . . H81 H 0.0703 0.3674 0.5388 0.0800 1.0000 Uiso R . . . . . H101 H 0.1008 0.5808 0.4579 0.0839 1.0000 Uiso R . . . . . H111 H 0.0527 0.5255 0.3125 0.0780 1.0000 Uiso R . . . . . H131 H -0.1804 -0.0172 0.0199 0.0989 1.0000 Uiso R . . . . . H151 H -0.1522 -0.1156 -0.0445 0.1502 1.0000 Uiso R . . . . . H152 H -0.1149 -0.1673 0.0460 0.1502 1.0000 Uiso R . . . . . H153 H -0.0806 -0.0841 0.0497 0.1502 1.0000 Uiso R . . . . . H161 H -0.2337 -0.0373 0.1492 0.0748 1.0000 Uiso R . . . . . H171 H -0.2356 0.1047 0.1484 0.1064 1.0000 Uiso R . . . . . H172 H -0.1573 0.1059 0.1721 0.1064 1.0000 Uiso R . . . . . H173 H -0.2256 0.0729 0.0759 0.1064 1.0000 Uiso R . . . . . H181 H -0.1887 0.0249 0.2894 0.1190 1.0000 Uiso R . . . . . H182 H -0.1491 -0.0582 0.3079 0.1190 1.0000 Uiso R . . . . . H183 H -0.1086 0.0225 0.3190 0.1190 1.0000 Uiso R . . . . . H191 H 0.0722 0.2296 0.5363 0.0963 1.0000 Uiso R . . . . . H201 H 0.0801 0.0877 0.5390 0.1362 1.0000 Uiso R . . . . . H202 H -0.0022 0.1151 0.4665 0.1362 1.0000 Uiso R . . . . . H203 H 0.0431 0.0876 0.4328 0.1362 1.0000 Uiso R . . . . . H211 H 0.1821 0.1774 0.5708 0.1117 1.0000 Uiso R . . . . . H212 H 0.1637 0.2613 0.5211 0.1117 1.0000 Uiso R . . . . . H213 H 0.1469 0.1813 0.4653 0.1117 1.0000 Uiso R . . . . . H221 H -0.1011 0.2015 0.3434 0.0915 1.0000 Uiso R . . . . . H231 H -0.1302 0.2815 0.4220 0.1342 1.0000 Uiso R . . . . . H232 H -0.0639 0.3388 0.4547 0.1342 1.0000 Uiso R . . . . . H233 H -0.0490 0.2495 0.4908 0.1342 1.0000 Uiso R . . . . . H241 H -0.1875 0.3045 0.2571 0.1185 1.0000 Uiso R . . . . . H242 H -0.1236 0.3601 0.2778 0.1185 1.0000 Uiso R . . . . . H243 H -0.1456 0.2823 0.2170 0.1185 1.0000 Uiso R . . . . . H141 H -0.2780 -0.0803 0.0018 0.1596 1.0000 Uiso R . . . . . H142 H -0.2456 -0.1641 0.0033 0.1596 1.0000 Uiso R . . . . . H143 H -0.2731 -0.1030 -0.0776 0.1596 1.0000 Uiso R . . . . . 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 0.0543(4) 0.0323(3) 0.0776(4) 0.0000 0.0387(3) 0.0000 Pd2 0.0716(4) 0.0323(3) 0.0482(3) 0.0000 0.0386(3) 0.0000 Zn1 0.0747(6) 0.0330(4) 0.0656(6) 0.0000 0.0432(5) 0.0000 P1 0.0551(8) 0.0429(6) 0.0611(8) -0.0012(6) 0.0350(7) 0.0054(6) P2 0.0785(9) 0.0391(6) 0.0488(7) -0.0023(6) 0.0395(7) -0.0035(6) F1 0.103(3) 0.090(3) 0.163(4) -0.005(2) 0.102(3) -0.022(2) F2 0.125(3) 0.078(2) 0.077(2) -0.0353(18) 0.053(2) -0.017(2) N1 0.056(4) 0.039(3) 0.074(4) 0.0000 0.040(3) 0.0000 N2 0.078(4) 0.043(3) 0.041(3) 0.0000 0.041(3) 0.0000 C1 0.047(3) 0.041(2) 0.059(3) -0.007(2) 0.026(2) -0.006(2) C2 0.060(3) 0.037(2) 0.067(3) -0.003(2) 0.035(3) -0.003(2) C3 0.087(4) 0.048(3) 0.068(3) -0.007(3) 0.051(3) -0.011(3) C4 0.080(4) 0.055(3) 0.083(4) -0.015(3) 0.059(4) -0.020(3) C5 0.053(3) 0.066(3) 0.083(4) -0.008(3) 0.041(3) -0.006(3) C6 0.054(3) 0.046(3) 0.065(3) -0.006(2) 0.033(3) 0.000(2) C7 0.064(3) 0.045(2) 0.056(3) -0.005(2) 0.038(3) 0.000(2) C8 0.086(4) 0.057(3) 0.059(3) -0.010(3) 0.045(3) -0.007(3) C9 0.068(4) 0.066(4) 0.063(3) -0.026(3) 0.034(3) -0.011(3) C10 0.075(4) 0.049(3) 0.088(4) -0.024(3) 0.050(3) -0.014(3) C11 0.073(4) 0.038(2) 0.082(4) -0.004(2) 0.054(3) -0.004(2) C12 0.059(3) 0.043(3) 0.065(3) 0.000(2) 0.041(3) 0.005(2) C13 0.091(5) 0.085(4) 0.077(4) -0.007(3) 0.049(4) 0.020(3) C14 0.088(5) 0.233(11) 0.079(5) -0.058(6) 0.025(4) -0.003(6) C15 0.133(7) 0.133(7) 0.106(6) -0.010(5) 0.084(5) 0.025(5) C16 0.058(3) 0.058(3) 0.074(4) -0.005(3) 0.042(3) 0.008(2) C17 0.090(4) 0.067(4) 0.109(5) 0.009(3) 0.064(4) 0.029(3) C18 0.121(6) 0.099(5) 0.079(4) -0.011(4) 0.066(4) 0.010(4) C19 0.127(6) 0.062(4) 0.059(4) 0.002(3) 0.051(4) 0.012(4) C20 0.198(9) 0.064(4) 0.078(5) 0.022(3) 0.073(6) 0.012(5) C21 0.110(6) 0.095(5) 0.076(5) 0.004(4) 0.020(4) 0.031(5) C22 0.090(4) 0.062(3) 0.075(3) -0.013(3) 0.060(3) -0.019(3) C23 0.124(6) 0.085(4) 0.117(5) -0.018(4) 0.099(5) -0.022(4) C24 0.082(5) 0.114(5) 0.099(5) -0.001(4) 0.060(4) -0.005(4) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.10642(13) 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 . P1 5_555 2.2684(13) yes Pd1 . Zn1 . 2.3793(10) yes Pd1 . P1 . 2.2684(13) yes Pd1 . N1 . 2.149(5) yes Pd2 . P2 5_555 2.2545(12) yes Pd2 . Zn1 . 2.3723(10) yes Pd2 . P2 . 2.2545(12) yes Pd2 . N2 . 2.133(5) yes P1 . C6 . 1.833(5) yes P1 . C13 . 1.848(6) yes P1 . C16 . 1.847(5) yes P2 . C7 . 1.827(5) yes P2 . C19 . 1.824(6) yes P2 . C22 . 1.847(6) yes F1 . C4 . 1.372(6) yes F2 . C9 . 1.370(6) yes N1 . C1 5_555 1.373(5) yes N1 . C1 . 1.373(5) yes N2 . C12 5_555 1.381(5) yes N2 . C12 . 1.381(5) yes C1 . C2 . 1.407(6) yes C1 . C6 . 1.423(6) yes C2 . C3 . 1.373(7) yes C2 . H21 . 0.950 no C3 . C4 . 1.363(8) yes C3 . H31 . 0.950 no C4 . C5 . 1.371(7) yes C5 . C6 . 1.388(7) yes C5 . H51 . 0.950 no C7 . C8 . 1.382(6) yes C7 . C12 . 1.414(7) yes C8 . C9 . 1.365(7) yes C8 . H81 . 0.950 no C9 . C10 . 1.359(8) yes C10 . C11 . 1.383(7) yes C10 . H101 . 0.950 no C11 . C12 . 1.413(6) yes C11 . H111 . 0.950 no C13 . C14 . 1.476(9) yes C13 . C15 . 1.511(8) yes C13 . H131 . 0.950 no C14 . H141 . 0.950 no C14 . H142 . 0.950 no C14 . H143 . 0.950 no C15 . H151 . 0.950 no C15 . H152 . 0.950 no C15 . H153 . 0.950 no C16 . C17 . 1.527(7) yes C16 . C18 . 1.504(8) yes C16 . H161 . 0.950 no C17 . H171 . 0.950 no C17 . H172 . 0.950 no C17 . H173 . 0.950 no C18 . H181 . 0.950 no C18 . H182 . 0.950 no C18 . H183 . 0.950 no C19 . C20 . 1.520(8) yes C19 . C21 . 1.525(10) yes C19 . H191 . 0.950 no C20 . H201 . 0.950 no C20 . H202 . 0.950 no C20 . H203 . 0.950 no C21 . H211 . 0.950 no C21 . H212 . 0.950 no C21 . H213 . 0.950 no C22 . C23 . 1.518(7) yes C22 . C24 . 1.514(8) yes C22 . H221 . 0.950 no C23 . H231 . 0.950 no C23 . H232 . 0.950 no C23 . H233 . 0.950 no C24 . H241 . 0.950 no C24 . H242 . 0.950 no C24 . H243 . 0.950 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 5_555 Pd1 . Zn1 . 97.76(3) yes P1 5_555 Pd1 . P1 . 164.48(6) yes Zn1 . Pd1 . P1 . 97.76(3) yes P1 5_555 Pd1 . N1 . 82.24(3) yes Zn1 . Pd1 . N1 . 180 yes P1 . Pd1 . N1 . 82.24(3) yes P2 5_555 Pd2 . Zn1 . 96.40(3) yes P2 5_555 Pd2 . P2 . 167.19(6) yes Zn1 . Pd2 . P2 . 96.40(3) yes P2 5_555 Pd2 . N2 . 83.60(3) yes Zn1 . Pd2 . N2 . 180 yes P2 . Pd2 . N2 . 83.60(3) yes Pd1 . Zn1 . Pd2 . 180 yes Pd1 . P1 . C6 . 99.13(16) yes Pd1 . P1 . C13 . 112.0(2) yes C6 . P1 . C13 . 105.5(3) yes Pd1 . P1 . C16 . 127.45(19) yes C6 . P1 . C16 . 105.1(2) yes C13 . P1 . C16 . 105.3(3) yes Pd2 . P2 . C7 . 99.17(16) yes Pd2 . P2 . C19 . 124.7(2) yes C7 . P2 . C19 . 105.8(3) yes Pd2 . P2 . C22 . 114.62(17) yes C7 . P2 . C22 . 104.9(2) yes C19 . P2 . C22 . 105.4(3) yes C1 5_555 N1 . Pd1 . 116.8(3) yes C1 5_555 N1 . C1 . 126.5(5) yes Pd1 . N1 . C1 . 116.8(3) yes C12 5_555 N2 . Pd2 . 116.8(3) yes C12 5_555 N2 . C12 . 126.3(5) yes Pd2 . N2 . C12 . 116.8(3) yes N1 . C1 . C2 . 124.4(5) yes N1 . C1 . C6 . 118.4(4) yes C2 . C1 . C6 . 117.0(4) yes C1 . C2 . C3 . 122.2(5) yes C1 . C2 . H21 . 118.9 no C3 . C2 . H21 . 118.9 no C2 . C3 . C4 . 118.8(5) yes C2 . C3 . H31 . 120.6 no C4 . C3 . H31 . 120.5 no F1 . C4 . C3 . 119.1(5) yes F1 . C4 . C5 . 118.8(5) yes C3 . C4 . C5 . 122.2(5) yes C4 . C5 . C6 . 119.8(5) yes C4 . C5 . H51 . 120.3 no C6 . C5 . H51 . 119.9 no P1 . C6 . C1 . 115.7(4) yes P1 . C6 . C5 . 124.3(4) yes C1 . C6 . C5 . 120.0(5) yes P2 . C7 . C8 . 122.1(4) yes P2 . C7 . C12 . 116.9(4) yes C8 . C7 . C12 . 121.0(5) yes C7 . C8 . C9 . 120.2(5) yes C7 . C8 . H81 . 119.6 no C9 . C8 . H81 . 120.1 no F2 . C9 . C8 . 119.0(6) yes F2 . C9 . C10 . 119.6(5) yes C8 . C9 . C10 . 121.3(5) yes C9 . C10 . C11 . 119.4(5) yes C9 . C10 . H101 . 120.2 no C11 . C10 . H101 . 120.4 no C10 . C11 . C12 . 121.9(5) yes C10 . C11 . H111 . 118.8 no C12 . C11 . H111 . 119.2 no C7 . C12 . C11 . 116.1(4) yes C7 . C12 . N2 . 118.3(4) yes C11 . C12 . N2 . 125.5(5) yes P1 . C13 . C14 . 114.6(5) yes P1 . C13 . C15 . 110.3(5) yes C14 . C13 . C15 . 112.3(6) yes P1 . C13 . H131 . 106.3 no C14 . C13 . H131 . 106.7 no C15 . C13 . H131 . 106.1 no C13 . C14 . H141 . 109.7 no C13 . C14 . H142 . 109.6 no H141 . C14 . H142 . 109.5 no C13 . C14 . H143 . 109.1 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no C13 . C15 . H151 . 109.0 no C13 . C15 . H152 . 109.1 no H151 . C15 . H152 . 109.5 no C13 . C15 . H153 . 110.3 no H151 . C15 . H153 . 109.5 no H152 . C15 . H153 . 109.5 no P1 . C16 . C17 . 111.0(4) yes P1 . C16 . C18 . 110.5(4) yes C17 . C16 . C18 . 110.7(5) yes P1 . C16 . H161 . 108.1 no C17 . C16 . H161 . 108.0 no C18 . C16 . H161 . 108.4 no C16 . C17 . H171 . 109.4 no C16 . C17 . H172 . 109.4 no H171 . C17 . H172 . 109.5 no C16 . C17 . H173 . 109.6 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no C16 . C18 . H181 . 109.2 no C16 . C18 . H182 . 109.5 no H181 . C18 . H182 . 109.5 no C16 . C18 . H183 . 109.8 no H181 . C18 . H183 . 109.5 no H182 . C18 . H183 . 109.5 no P2 . C19 . C20 . 111.9(5) yes P2 . C19 . C21 . 108.1(5) yes C20 . C19 . C21 . 111.0(6) yes P2 . C19 . H191 . 108.5 no C20 . C19 . H191 . 108.8 no C21 . C19 . H191 . 108.6 no C19 . C20 . H201 . 109.8 no C19 . C20 . H202 . 108.9 no H201 . C20 . H202 . 109.5 no C19 . C20 . H203 . 109.7 no H201 . C20 . H203 . 109.5 no H202 . C20 . H203 . 109.5 no C19 . C21 . H211 . 109.1 no C19 . C21 . H212 . 109.7 no H211 . C21 . H212 . 109.5 no C19 . C21 . H213 . 109.6 no H211 . C21 . H213 . 109.5 no H212 . C21 . H213 . 109.5 no P2 . C22 . C23 . 114.4(4) yes P2 . C22 . C24 . 109.3(4) yes C23 . C22 . C24 . 111.5(5) yes P2 . C22 . H221 . 107.1 no C23 . C22 . H221 . 107.3 no C24 . C22 . H221 . 106.8 no C22 . C23 . H231 . 109.6 no C22 . C23 . H232 . 109.6 no H231 . C23 . H232 . 109.5 no C22 . C23 . H233 . 109.2 no H231 . C23 . H233 . 109.5 no H232 . C23 . H233 . 109.5 no C22 . C24 . H241 . 109.6 no C22 . C24 . H242 . 109.2 no H241 . C24 . H242 . 109.5 no C22 . C24 . H243 . 109.6 no H241 . C24 . H243 . 109.5 no H242 . C24 . H243 . 109.5 no