# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry, 1999 # CCDC Number: 182/1307 data_global _audit_creation_method 'manual editing of form.cif' # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _iucr_compatibility_tag ACTA95 _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Dr T.S. Andy Hor' _publ_contact_author_address ; Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 117 543 ; _publ_contact_author_email chmandyh@nus.edu.sg _publ_contact_author_fax '(65) 874 2917' _publ_contact_author_phone '(65) 779 1611' _publ_contact_letter ; Please consider this CIF submission for publication in Chemical Communications ; _publ_requested_journal 'Chemical communications' _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ; [PdCl^2^(dppfO^2^-O,O')] - A simple palladium(II) complex with rare tetrahedral structure ; _publ_section_title_footnote ; Contribution No. ... ; loop_ _publ_author_name _publ_author_address 'Jeremy S.L. Yeo' ; Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 117 543 ; 'Jagadese J. Vittal' ; Department of Chemistry National University of Singapore Lower Kent Ridge Road SINGAPORE ; ' T.S.Andy Hor' ; Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 117 543 ; ############################################################# data_hor34 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H28 Cl2 Fe O2 P2 Pd' _chemical_formula_weight 763.65 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.0444(2) _cell_length_b 19.4070(3) _cell_length_c 16.3157(1) _cell_angle_alpha 90.00 _cell_angle_beta 91.340(2) _cell_angle_gamma 90.00 _cell_volume 3179.58(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6299 _cell_measurement_theta_min 1.97 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'irregular shape, cut' _exptl_crystal_colour red _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1536 _exptl_absorpt_coefficient_mu 1.321 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.7186 _exptl_absorpt_correction_T_max 0.8252 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7985 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_sigmaI/netI 0.0310 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4010 _reflns_number_gt 3799 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1687P)^2^+11.2966P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.03(4) _refine_ls_number_reflns 4010 _refine_ls_number_parameters 344 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0713 _refine_ls_R_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.2169 _refine_ls_wR_factor_gt 0.2104 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.52176(10) 0.86195(5) 0.69482(8) 0.0657(4) Uani 1 1 d . . . Cl1 Cl 0.5728(5) 0.7725(2) 0.6166(3) 0.0924(13) Uani 1 1 d . . . Cl2 Cl 0.6760(4) 0.93720(19) 0.7321(3) 0.0903(14) Uani 1 1 d . . . P1 P 0.3605(2) 0.80311(12) 0.86250(15) 0.0369(5) Uani 1 1 d . . . P2 P 0.2475(2) 0.90257(12) 0.59193(15) 0.0373(6) Uani 1 1 d . . . Fe1 Fe 0.08519(11) 0.82675(7) 0.74645(8) 0.0380(4) Uani 1 1 d . . . O1 O 0.4442(8) 0.8138(5) 0.7890(5) 0.054(2) Uani 1 1 d . A . O2 O 0.3719(7) 0.9142(4) 0.6460(5) 0.0472(18) Uani 1 1 d . . . C1 C 0.1961(10) 0.8370(5) 0.8537(7) 0.041(2) Uani 1 1 d . A . C2 C 0.0708(10) 0.8034(7) 0.8693(7) 0.050(2) Uani 1 1 d . A . H2 H 0.0587 0.7596 0.8909 0.060 Uiso 1 1 calc R . . C3 C -0.0316(12) 0.8517(8) 0.8443(8) 0.059(3) Uani 1 1 d . A . H3 H -0.1227 0.8444 0.8486 0.071 Uiso 1 1 calc R . . C4 C 0.0255(12) 0.9099(6) 0.8134(8) 0.056(3) Uani 1 1 d . A . H4 H -0.0212 0.9483 0.7944 0.067 Uiso 1 1 calc R . . C5 C 0.1646(11) 0.9034(5) 0.8146(7) 0.046(2) Uani 1 1 d . A . H5 H 0.2253 0.9350 0.7945 0.056 Uiso 1 1 calc R . . C6 C 0.1429(11) 0.8369(5) 0.6285(7) 0.042(2) Uani 1 1 d . A . C7 C 0.1895(12) 0.7710(5) 0.6604(7) 0.045(2) Uani 1 1 d . A . H7 H 0.2771 0.7557 0.6649 0.054 Uiso 1 1 calc R . . C8 C 0.0702(14) 0.7339(6) 0.6838(9) 0.058(3) Uani 1 1 d . A . H8 H 0.0697 0.6899 0.7063 0.070 Uiso 1 1 calc R . . C9 C -0.0423(15) 0.7733(8) 0.6680(8) 0.068(4) Uani 1 1 d . A . H9 H -0.1296 0.7602 0.6776 0.082 Uiso 1 1 calc R . . C10 C -0.0005(11) 0.8383(6) 0.6338(7) 0.050(3) Uani 1 1 d . A . H10 H -0.0560 0.8746 0.6180 0.060 Uiso 1 1 calc R . . C11 C 0.4443(12) 0.8424(7) 0.9478(8) 0.047(4) Uiso 0.70 1 d PG A 1 C12 C 0.5824(13) 0.8398(8) 0.9447(8) 0.068(5) Uiso 0.70 1 d PG A 1 H12 H 0.6229 0.8151 0.9033 0.081 Uiso 0.70 1 calc PR A 1 C13 C 0.6598(11) 0.8739(9) 1.0036(10) 0.092(7) Uiso 0.70 1 d PG A 1 H13 H 0.7522 0.8721 1.0015 0.110 Uiso 0.70 1 calc PR A 1 C14 C 0.5992(15) 0.9107(8) 1.0655(9) 0.078(6) Uiso 0.70 1 d PG A 1 H14 H 0.6510 0.9336 1.1049 0.094 Uiso 0.70 1 calc PR A 1 C15 C 0.4611(15) 0.9134(7) 1.0686(8) 0.080(6) Uiso 0.70 1 d PG A 1 H15 H 0.4206 0.9381 1.1101 0.096 Uiso 0.70 1 calc PR A 1 C16 C 0.3837(11) 0.8793(7) 1.0097(9) 0.063(5) Uiso 0.70 1 d PG A 1 H16 H 0.2913 0.8811 1.0118 0.076 Uiso 0.70 1 calc PR A 1 C11A C 0.4364(19) 0.8440(10) 0.9546(11) 0.032(3) Uiso 0.30 1 d PG A 2 C12A C 0.5654(18) 0.8695(11) 0.9505(10) 0.032(3) Uiso 0.30 1 d PG A 2 H12A H 0.6158 0.8608 0.9046 0.038 Uiso 0.30 1 calc PR A 2 C13A C 0.6189(15) 0.9081(11) 1.0150(12) 0.032(3) Uiso 0.30 1 d PG A 2 H13A H 0.7052 0.9252 1.0122 0.038 Uiso 0.30 1 calc PR A 2 C14A C 0.5435(19) 0.9212(9) 1.0836(10) 0.032(3) Uiso 0.30 1 d PG A 2 H14A H 0.5794 0.9470 1.1268 0.038 Uiso 0.30 1 calc PR A 2 C15A C 0.4146(17) 0.8956(10) 1.0878(10) 0.032(3) Uiso 0.30 1 d PG A 2 H15A H 0.3641 0.9044 1.1337 0.038 Uiso 0.30 1 calc PR A 2 C16A C 0.3610(14) 0.8571(11) 1.0233(13) 0.032(3) Uiso 0.30 1 d PG A 2 H16A H 0.2747 0.8400 1.0260 0.038 Uiso 0.30 1 calc PR A 2 C17 C 0.3402(9) 0.7131(5) 0.8792(7) 0.040(2) Uani 1 1 d . A . C18 C 0.2921(13) 0.6899(6) 0.9553(8) 0.052(3) Uani 1 1 d . . . H18 H 0.2791 0.7197 0.9990 0.063 Uiso 1 1 calc R A . C19 C 0.2637(14) 0.6152(7) 0.9609(10) 0.064(3) Uani 1 1 d . A . H19 H 0.2360 0.5971 1.0104 0.077 Uiso 1 1 calc R . . C20 C 0.2769(15) 0.5728(6) 0.8963(11) 0.069(4) Uani 1 1 d . . . H20 H 0.2535 0.5267 0.9015 0.082 Uiso 1 1 calc R A . C21 C 0.3254(18) 0.5968(7) 0.8208(12) 0.081(5) Uani 1 1 d . A . H21 H 0.3344 0.5671 0.7766 0.097 Uiso 1 1 calc R . . C22 C 0.3601(13) 0.6674(6) 0.8143(8) 0.053(3) Uani 1 1 d . . . H22 H 0.3966 0.6836 0.7661 0.064 Uiso 1 1 calc R A . C23 C 0.2851(11) 0.8833(5) 0.4880(7) 0.047(2) Uani 1 1 d . . . C24 C 0.3850(14) 0.9186(10) 0.4493(10) 0.076(4) Uani 1 1 d . . . H24 H 0.4394 0.9484 0.4796 0.091 Uiso 1 1 calc R . . C25 C 0.4053(18) 0.9107(13) 0.3676(12) 0.096(6) Uani 1 1 d . . . H25 H 0.4658 0.9385 0.3408 0.115 Uiso 1 1 calc R . . C26 C 0.331(2) 0.8582(13) 0.3233(12) 0.103(7) Uani 1 1 d . . . H26 H 0.3509 0.8485 0.2692 0.124 Uiso 1 1 calc R . . C27 C 0.2355(19) 0.8244(9) 0.3583(11) 0.077(4) Uani 1 1 d . . . H27 H 0.1836 0.7931 0.3285 0.093 Uiso 1 1 calc R . . C28 C 0.2122(18) 0.8359(8) 0.4419(9) 0.071(4) Uani 1 1 d . . . H28 H 0.1455 0.8109 0.4671 0.085 Uiso 1 1 calc R . . C29 C 0.1502(10) 0.9799(5) 0.5894(7) 0.041(2) Uani 1 1 d . . . C30 C 0.1556(14) 1.0285(6) 0.6529(8) 0.058(3) Uani 1 1 d . . . H30 H 0.2157 1.0214 0.6963 0.070 Uiso 1 1 calc R . . C31 C 0.0810(18) 1.0825(8) 0.6539(10) 0.078(4) Uani 1 1 d . . . H31 H 0.0830 1.1120 0.6989 0.094 Uiso 1 1 calc R . . C32 C -0.0024(14) 1.0962(7) 0.5866(12) 0.073(4) Uani 1 1 d . . . H32 H -0.0518 1.1367 0.5856 0.088 Uiso 1 1 calc R . . C33 C -0.0133(14) 1.0529(6) 0.5238(9) 0.064(3) Uani 1 1 d . . . H33 H -0.0719 1.0625 0.4803 0.076 Uiso 1 1 calc R . . C34 C 0.0636(11) 0.9927(7) 0.5233(8) 0.055(3) Uani 1 1 d . . . H34 H 0.0570 0.9620 0.4796 0.067 Uiso 1 1 calc 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 0.0562(6) 0.0649(6) 0.0760(7) 0.0029(5) 0.0046(4) 0.0019(4) Cl1 0.107(3) 0.0657(19) 0.107(3) -0.025(2) 0.056(3) 0.003(2) Cl2 0.0582(19) 0.0752(19) 0.136(4) 0.012(2) -0.041(2) -0.0226(16) P1 0.0286(11) 0.0442(11) 0.0377(13) 0.0018(10) -0.0003(9) 0.0060(9) P2 0.0336(12) 0.0409(11) 0.0369(13) 0.0011(10) -0.0086(10) -0.0031(9) Fe1 0.0293(6) 0.0445(7) 0.0400(8) 0.0023(6) -0.0054(5) 0.0007(5) O1 0.042(4) 0.082(5) 0.040(4) 0.016(4) 0.008(3) 0.016(4) O2 0.036(3) 0.056(4) 0.048(4) 0.011(3) -0.021(3) -0.008(3) C1 0.029(5) 0.047(5) 0.047(6) 0.000(4) -0.004(4) 0.011(4) C2 0.032(5) 0.073(7) 0.046(6) 0.009(5) 0.005(4) -0.002(5) C3 0.034(6) 0.099(9) 0.045(7) -0.003(6) -0.001(5) 0.016(6) C4 0.055(7) 0.064(7) 0.048(6) -0.007(6) -0.018(5) 0.025(6) C5 0.051(6) 0.044(5) 0.044(6) 0.002(4) -0.003(5) 0.009(4) C6 0.050(6) 0.039(4) 0.036(5) -0.004(4) -0.006(4) -0.005(4) C7 0.053(6) 0.035(5) 0.047(6) -0.006(4) 0.001(5) -0.007(4) C8 0.064(7) 0.044(5) 0.066(8) -0.001(5) -0.001(6) -0.013(5) C9 0.064(8) 0.094(9) 0.046(7) 0.003(6) -0.012(6) -0.029(7) C10 0.039(5) 0.061(6) 0.049(6) 0.002(5) -0.019(5) -0.008(5) C17 0.033(4) 0.042(4) 0.044(5) 0.008(4) -0.004(4) 0.000(4) C18 0.064(7) 0.050(6) 0.042(6) 0.003(5) -0.001(5) -0.001(5) C19 0.068(8) 0.056(6) 0.068(9) 0.020(7) 0.004(6) -0.010(6) C20 0.076(9) 0.044(6) 0.085(11) -0.002(6) -0.013(8) -0.001(6) C21 0.089(11) 0.058(7) 0.094(12) -0.020(8) -0.011(9) 0.033(7) C22 0.060(7) 0.049(5) 0.050(6) -0.004(5) 0.005(5) 0.023(5) C23 0.044(5) 0.043(5) 0.053(6) 0.006(5) -0.001(5) 0.009(4) C24 0.050(7) 0.115(11) 0.064(9) 0.008(8) 0.007(6) -0.015(7) C25 0.063(9) 0.157(19) 0.069(10) 0.017(11) 0.025(8) 0.013(11) C26 0.089(13) 0.151(18) 0.070(11) 0.000(12) 0.024(10) 0.059(13) C27 0.083(11) 0.089(10) 0.061(9) -0.017(8) 0.002(8) 0.007(8) C28 0.090(11) 0.077(8) 0.046(7) -0.014(6) -0.011(7) -0.002(7) C29 0.036(5) 0.041(5) 0.045(5) 0.004(4) 0.001(4) -0.003(4) C30 0.078(8) 0.040(5) 0.056(7) -0.007(5) -0.022(6) 0.005(5) C31 0.094(11) 0.076(8) 0.064(9) -0.012(7) -0.025(8) -0.013(8) C32 0.059(7) 0.052(6) 0.109(12) 0.005(7) 0.000(8) 0.017(6) C33 0.072(8) 0.059(6) 0.059(8) 0.008(6) -0.012(6) 0.024(6) C34 0.048(6) 0.072(7) 0.046(6) -0.006(6) -0.009(5) 0.007(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 O2 1.968(7) . ? Pd1 O1 1.974(8) . ? Pd1 Cl2 2.204(3) . ? Pd1 Cl1 2.222(4) . ? P1 O1 1.495(9) . ? P1 C1 1.780(9) . ? P1 C17 1.781(9) . ? P1 C11 1.781(10) . ? P1 C11A 1.848(13) . ? P2 O2 1.529(6) . ? P2 C6 1.764(11) . ? P2 C23 1.785(13) . ? P2 C29 1.791(10) . ? Fe1 C5 2.011(11) . ? Fe1 C10 2.024(10) . ? Fe1 C6 2.032(12) . ? Fe1 C4 2.046(12) . ? Fe1 C3 2.061(13) . ? Fe1 C1 2.062(10) . ? Fe1 C2 2.062(12) . ? Fe1 C9 2.069(12) . ? Fe1 C8 2.075(12) . ? Fe1 C7 2.076(12) . ? C1 C2 1.445(15) . ? C1 C5 1.469(14) . ? C2 C3 1.444(17) . ? C3 C4 1.37(2) . ? C4 C5 1.403(17) . ? C6 C10 1.445(17) . ? C6 C7 1.454(15) . ? C7 C8 1.456(18) . ? C8 C9 1.38(2) . ? C9 C10 1.447(19) . ? C11 C12 1.3900 . ? C11 C16 1.3900 . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C11A C12A 1.3900 . ? C11A C16A 1.3900 . ? C12A C13A 1.3900 . ? C13A C14A 1.3900 . ? C14A C15A 1.3900 . ? C15A C16A 1.3900 . ? C17 C22 1.399(17) . ? C17 C18 1.417(17) . ? C18 C19 1.479(16) . ? C19 C20 1.35(2) . ? C20 C21 1.41(3) . ? C21 C22 1.42(2) . ? C23 C24 1.38(2) . ? C23 C28 1.386(18) . ? C24 C25 1.36(3) . ? C25 C26 1.45(3) . ? C26 C27 1.30(3) . ? C27 C28 1.41(2) . ? C29 C34 1.392(14) . ? C29 C30 1.402(16) . ? C30 C31 1.29(2) . ? C31 C32 1.39(2) . ? C32 C33 1.33(2) . ? C33 C34 1.400(17) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Pd1 O1 104.3(3) . . ? O2 Pd1 Cl2 107.3(2) . . ? O1 Pd1 Cl2 112.7(3) . . ? O2 Pd1 Cl1 110.8(3) . . ? O1 Pd1 Cl1 100.2(3) . . ? Cl2 Pd1 Cl1 120.4(2) . . ? O1 P1 C1 115.0(5) . . ? O1 P1 C17 109.1(5) . . ? C1 P1 C17 105.4(5) . . ? O1 P1 C11 107.7(6) . . ? C1 P1 C11 109.0(6) . . ? C17 P1 C11 110.8(6) . . ? O1 P1 C11A 111.3(7) . . ? C1 P1 C11A 105.7(8) . . ? C17 P1 C11A 110.1(8) . . ? C11 P1 C11A 3.9(9) . . ? O2 P2 C6 113.3(5) . . ? O2 P2 C23 113.0(5) . . ? C6 P2 C23 108.1(5) . . ? O2 P2 C29 109.2(4) . . ? C6 P2 C29 106.5(5) . . ? C23 P2 C29 106.4(5) . . ? C5 Fe1 C10 125.1(5) . . ? C5 Fe1 C6 109.5(5) . . ? C10 Fe1 C6 41.8(5) . . ? C5 Fe1 C4 40.4(5) . . ? C10 Fe1 C4 105.9(5) . . ? C6 Fe1 C4 121.5(5) . . ? C5 Fe1 C3 67.9(5) . . ? C10 Fe1 C3 116.1(5) . . ? C6 Fe1 C3 153.0(5) . . ? C4 Fe1 C3 38.9(6) . . ? C5 Fe1 C1 42.3(4) . . ? C10 Fe1 C1 165.9(5) . . ? C6 Fe1 C1 129.3(5) . . ? C4 Fe1 C1 68.3(4) . . ? C3 Fe1 C1 68.0(4) . . ? C5 Fe1 C2 70.2(5) . . ? C10 Fe1 C2 150.3(5) . . ? C6 Fe1 C2 165.7(4) . . ? C4 Fe1 C2 68.1(5) . . ? C3 Fe1 C2 41.0(5) . . ? C1 Fe1 C2 41.0(4) . . ? C5 Fe1 C9 160.9(5) . . ? C10 Fe1 C9 41.4(5) . . ? C6 Fe1 C9 69.5(5) . . ? C4 Fe1 C9 122.8(6) . . ? C3 Fe1 C9 104.0(6) . . ? C1 Fe1 C9 152.6(5) . . ? C2 Fe1 C9 115.8(5) . . ? C5 Fe1 C8 159.7(5) . . ? C10 Fe1 C8 67.9(5) . . ? C6 Fe1 C8 68.7(5) . . ? C4 Fe1 C8 158.3(6) . . ? C3 Fe1 C8 123.4(6) . . ? C1 Fe1 C8 122.2(5) . . ? C2 Fe1 C8 106.4(5) . . ? C9 Fe1 C8 39.0(6) . . ? C5 Fe1 C7 124.0(5) . . ? C10 Fe1 C7 69.7(5) . . ? C6 Fe1 C7 41.4(4) . . ? C4 Fe1 C7 158.6(5) . . ? C3 Fe1 C7 162.2(5) . . ? C1 Fe1 C7 110.7(4) . . ? C2 Fe1 C7 126.2(5) . . ? C9 Fe1 C7 68.6(6) . . ? C8 Fe1 C7 41.1(5) . . ? P1 O1 Pd1 158.3(6) . . ? P2 O2 Pd1 139.9(5) . . ? C2 C1 C5 107.0(9) . . ? C2 C1 P1 129.0(8) . . ? C5 C1 P1 123.3(9) . . ? C2 C1 Fe1 69.5(6) . . ? C5 C1 Fe1 67.0(6) . . ? P1 C1 Fe1 121.0(6) . . ? C3 C2 C1 106.0(11) . . ? C3 C2 Fe1 69.5(7) . . ? C1 C2 Fe1 69.5(6) . . ? C4 C3 C2 109.7(10) . . ? C4 C3 Fe1 70.0(7) . . ? C2 C3 Fe1 69.6(7) . . ? C3 C4 C5 110.3(10) . . ? C3 C4 Fe1 71.1(7) . . ? C5 C4 Fe1 68.4(6) . . ? C4 C5 C1 106.8(11) . . ? C4 C5 Fe1 71.1(7) . . ? C1 C5 Fe1 70.7(6) . . ? C10 C6 C7 107.9(10) . . ? C10 C6 P2 127.5(8) . . ? C7 C6 P2 124.6(9) . . ? C10 C6 Fe1 68.8(7) . . ? C7 C6 Fe1 70.9(7) . . ? P2 C6 Fe1 125.2(5) . . ? C6 C7 C8 105.6(10) . . ? C6 C7 Fe1 67.7(7) . . ? C8 C7 Fe1 69.4(7) . . ? C9 C8 C7 110.6(11) . . ? C9 C8 Fe1 70.3(7) . . ? C7 C8 Fe1 69.5(6) . . ? C8 C9 C10 108.1(12) . . ? C8 C9 Fe1 70.7(7) . . ? C10 C9 Fe1 67.6(6) . . ? C6 C10 C9 107.8(10) . . ? C6 C10 Fe1 69.4(6) . . ? C9 C10 Fe1 71.0(7) . . ? C12 C11 C16 120.0 . . ? C12 C11 P1 114.2(7) . . ? C16 C11 P1 125.6(7) . . ? C13 C12 C11 120.0 . . ? C12 C13 C14 120.0 . . ? C15 C14 C13 120.0 . . ? C14 C15 C16 120.0 . . ? C15 C16 C11 120.0 . . ? C12A C11A C16A 120.0 . . ? C12A C11A P1 118.7(11) . . ? C16A C11A P1 120.7(11) . . ? C13A C12A C11A 120.0 . . ? C12A C13A C14A 120.0 . . ? C15A C14A C13A 120.0 . . ? C14A C15A C16A 120.0 . . ? C15A C16A C11A 120.0 . . ? C22 C17 C18 121.4(10) . . ? C22 C17 P1 119.1(9) . . ? C18 C17 P1 119.2(8) . . ? C17 C18 C19 115.8(11) . . ? C20 C19 C18 121.9(14) . . ? C19 C20 C21 121.5(12) . . ? C20 C21 C22 118.3(14) . . ? C17 C22 C21 121.0(14) . . ? C24 C23 C28 117.5(14) . . ? C24 C23 P2 120.1(10) . . ? C28 C23 P2 122.2(11) . . ? C25 C24 C23 121.3(16) . . ? C24 C25 C26 118.7(19) . . ? C27 C26 C25 120.8(17) . . ? C26 C27 C28 119.1(17) . . ? C23 C28 C27 122.2(17) . . ? C34 C29 C30 117.8(10) . . ? C34 C29 P2 119.9(9) . . ? C30 C29 P2 122.3(8) . . ? C31 C30 C29 122.9(11) . . ? C30 C31 C32 119.0(14) . . ? C33 C32 C31 121.8(13) . . ? C32 C33 C34 119.8(11) . . ? C29 C34 C33 118.6(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 P1 O1 Pd1 42.3(17) . . . . ? C17 P1 O1 Pd1 160.3(15) . . . . ? C11 P1 O1 Pd1 -79.4(16) . . . . ? C11A P1 O1 Pd1 -78.0(17) . . . . ? O2 Pd1 O1 P1 -40.4(16) . . . . ? Cl2 Pd1 O1 P1 75.6(16) . . . . ? Cl1 Pd1 O1 P1 -155.1(15) . . . . ? C6 P2 O2 Pd1 53.0(10) . . . . ? C23 P2 O2 Pd1 -70.4(9) . . . . ? C29 P2 O2 Pd1 171.5(8) . . . . ? O1 Pd1 O2 P2 -76.9(9) . . . . ? Cl2 Pd1 O2 P2 163.3(8) . . . . ? Cl1 Pd1 O2 P2 30.1(9) . . . . ? O1 P1 C1 C2 129.3(11) . . . . ? C17 P1 C1 C2 9.2(12) . . . . ? C11 P1 C1 C2 -109.8(11) . . . . ? C11A P1 C1 C2 -107.5(12) . . . . ? O1 P1 C1 C5 -39.8(11) . . . . ? C17 P1 C1 C5 -159.9(9) . . . . ? C11 P1 C1 C5 81.1(10) . . . . ? C11A P1 C1 C5 83.5(12) . . . . ? O1 P1 C1 Fe1 41.5(8) . . . . ? C17 P1 C1 Fe1 -78.6(7) . . . . ? C11 P1 C1 Fe1 162.4(7) . . . . ? C11A P1 C1 Fe1 164.8(8) . . . . ? C5 Fe1 C1 C2 119.8(10) . . . . ? C10 Fe1 C1 C2 149(2) . . . . ? C6 Fe1 C1 C2 -165.3(7) . . . . ? C4 Fe1 C1 C2 81.1(8) . . . . ? C3 Fe1 C1 C2 39.0(8) . . . . ? C9 Fe1 C1 C2 -38.8(14) . . . . ? C8 Fe1 C1 C2 -77.5(8) . . . . ? C7 Fe1 C1 C2 -121.9(7) . . . . ? C10 Fe1 C1 C5 29(2) . . . . ? C6 Fe1 C1 C5 74.9(8) . . . . ? C4 Fe1 C1 C5 -38.8(8) . . . . ? C3 Fe1 C1 C5 -80.8(8) . . . . ? C2 Fe1 C1 C5 -119.8(10) . . . . ? C9 Fe1 C1 C5 -158.6(12) . . . . ? C8 Fe1 C1 C5 162.7(7) . . . . ? C7 Fe1 C1 C5 118.3(7) . . . . ? C5 Fe1 C1 P1 -116.1(10) . . . . ? C10 Fe1 C1 P1 -87(2) . . . . ? C6 Fe1 C1 P1 -41.3(9) . . . . ? C4 Fe1 C1 P1 -154.9(8) . . . . ? C3 Fe1 C1 P1 163.1(9) . . . . ? C2 Fe1 C1 P1 124.0(10) . . . . ? C9 Fe1 C1 P1 85.2(14) . . . . ? C8 Fe1 C1 P1 46.5(9) . . . . ? C7 Fe1 C1 P1 2.1(8) . . . . ? C5 C1 C2 C3 -3.6(13) . . . . ? P1 C1 C2 C3 -174.0(9) . . . . ? Fe1 C1 C2 C3 -60.2(8) . . . . ? C5 C1 C2 Fe1 56.6(7) . . . . ? P1 C1 C2 Fe1 -113.9(10) . . . . ? C5 Fe1 C2 C3 78.7(8) . . . . ? C10 Fe1 C2 C3 -48.3(14) . . . . ? C6 Fe1 C2 C3 169.9(17) . . . . ? C4 Fe1 C2 C3 35.4(8) . . . . ? C1 Fe1 C2 C3 117.1(10) . . . . ? C9 Fe1 C2 C3 -81.6(9) . . . . ? C8 Fe1 C2 C3 -122.4(8) . . . . ? C7 Fe1 C2 C3 -163.0(8) . . . . ? C5 Fe1 C2 C1 -38.3(6) . . . . ? C10 Fe1 C2 C1 -165.3(9) . . . . ? C6 Fe1 C2 C1 53(2) . . . . ? C4 Fe1 C2 C1 -81.7(7) . . . . ? C3 Fe1 C2 C1 -117.1(10) . . . . ? C9 Fe1 C2 C1 161.3(7) . . . . ? C8 Fe1 C2 C1 120.6(7) . . . . ? C7 Fe1 C2 C1 79.9(8) . . . . ? C1 C2 C3 C4 1.7(14) . . . . ? Fe1 C2 C3 C4 -58.5(9) . . . . ? C1 C2 C3 Fe1 60.2(8) . . . . ? C5 Fe1 C3 C4 36.4(6) . . . . ? C10 Fe1 C3 C4 -83.0(7) . . . . ? C6 Fe1 C3 C4 -53.3(13) . . . . ? C1 Fe1 C3 C4 82.2(7) . . . . ? C2 Fe1 C3 C4 121.3(10) . . . . ? C9 Fe1 C3 C4 -125.4(7) . . . . ? C8 Fe1 C3 C4 -162.8(7) . . . . ? C7 Fe1 C3 C4 171.6(12) . . . . ? C5 Fe1 C3 C2 -84.8(7) . . . . ? C10 Fe1 C3 C2 155.7(7) . . . . ? C6 Fe1 C3 C2 -174.5(9) . . . . ? C4 Fe1 C3 C2 -121.3(10) . . . . ? C1 Fe1 C3 C2 -39.1(7) . . . . ? C9 Fe1 C3 C2 113.3(8) . . . . ? C8 Fe1 C3 C2 76.0(8) . . . . ? C7 Fe1 C3 C2 50.4(17) . . . . ? C2 C3 C4 C5 1.0(14) . . . . ? Fe1 C3 C4 C5 -57.3(9) . . . . ? C2 C3 C4 Fe1 58.3(9) . . . . ? C5 Fe1 C4 C3 -122.0(9) . . . . ? C10 Fe1 C4 C3 112.0(7) . . . . ? C6 Fe1 C4 C3 154.7(6) . . . . ? C1 Fe1 C4 C3 -81.5(7) . . . . ? C2 Fe1 C4 C3 -37.2(6) . . . . ? C9 Fe1 C4 C3 70.2(8) . . . . ? C8 Fe1 C4 C3 41.9(16) . . . . ? C7 Fe1 C4 C3 -173.0(10) . . . . ? C10 Fe1 C4 C5 -126.0(7) . . . . ? C6 Fe1 C4 C5 -83.3(7) . . . . ? C3 Fe1 C4 C5 122.0(9) . . . . ? C1 Fe1 C4 C5 40.5(7) . . . . ? C2 Fe1 C4 C5 84.8(7) . . . . ? C9 Fe1 C4 C5 -167.8(7) . . . . ? C8 Fe1 C4 C5 163.9(12) . . . . ? C7 Fe1 C4 C5 -51.0(14) . . . . ? C3 C4 C5 C1 -3.3(13) . . . . ? Fe1 C4 C5 C1 -62.1(7) . . . . ? C3 C4 C5 Fe1 58.9(9) . . . . ? C2 C1 C5 C4 4.2(13) . . . . ? P1 C1 C5 C4 175.4(8) . . . . ? Fe1 C1 C5 C4 62.4(8) . . . . ? C2 C1 C5 Fe1 -58.2(8) . . . . ? P1 C1 C5 Fe1 113.0(8) . . . . ? C10 Fe1 C5 C4 72.0(9) . . . . ? C6 Fe1 C5 C4 116.1(8) . . . . ? C3 Fe1 C5 C4 -35.1(7) . . . . ? C1 Fe1 C5 C4 -116.3(10) . . . . ? C2 Fe1 C5 C4 -79.1(8) . . . . ? C9 Fe1 C5 C4 33(2) . . . . ? C8 Fe1 C5 C4 -162.8(14) . . . . ? C7 Fe1 C5 C4 160.0(7) . . . . ? C10 Fe1 C5 C1 -171.7(7) . . . . ? C6 Fe1 C5 C1 -127.6(7) . . . . ? C4 Fe1 C5 C1 116.3(10) . . . . ? C3 Fe1 C5 C1 81.2(7) . . . . ? C2 Fe1 C5 C1 37.2(7) . . . . ? C9 Fe1 C5 C1 149.1(16) . . . . ? C8 Fe1 C5 C1 -46.5(18) . . . . ? C7 Fe1 C5 C1 -83.7(8) . . . . ? O2 P2 C6 C10 136.0(9) . . . . ? C23 P2 C6 C10 -98.0(10) . . . . ? C29 P2 C6 C10 16.0(11) . . . . ? O2 P2 C6 C7 -43.0(11) . . . . ? C23 P2 C6 C7 83.0(10) . . . . ? C29 P2 C6 C7 -163.1(9) . . . . ? O2 P2 C6 Fe1 46.9(9) . . . . ? C23 P2 C6 Fe1 173.0(6) . . . . ? C29 P2 C6 Fe1 -73.1(7) . . . . ? C5 Fe1 C6 C10 -121.3(7) . . . . ? C4 Fe1 C6 C10 -78.2(7) . . . . ? C3 Fe1 C6 C10 -42.0(13) . . . . ? C1 Fe1 C6 C10 -164.8(6) . . . . ? C2 Fe1 C6 C10 152.6(18) . . . . ? C9 Fe1 C6 C10 38.4(7) . . . . ? C8 Fe1 C6 C10 80.3(7) . . . . ? C7 Fe1 C6 C10 118.9(9) . . . . ? C5 Fe1 C6 C7 119.8(6) . . . . ? C10 Fe1 C6 C7 -118.9(9) . . . . ? C4 Fe1 C6 C7 162.9(6) . . . . ? C3 Fe1 C6 C7 -161.0(10) . . . . ? C1 Fe1 C6 C7 76.2(7) . . . . ? C2 Fe1 C6 C7 34(2) . . . . ? C9 Fe1 C6 C7 -80.5(7) . . . . ? C8 Fe1 C6 C7 -38.6(6) . . . . ? C5 Fe1 C6 P2 0.4(8) . . . . ? C10 Fe1 C6 P2 121.7(10) . . . . ? C4 Fe1 C6 P2 43.5(9) . . . . ? C3 Fe1 C6 P2 79.7(13) . . . . ? C1 Fe1 C6 P2 -43.1(9) . . . . ? C2 Fe1 C6 P2 -86(2) . . . . ? C9 Fe1 C6 P2 160.1(9) . . . . ? C8 Fe1 C6 P2 -158.0(9) . . . . ? C7 Fe1 C6 P2 -119.4(10) . . . . ? C10 C6 C7 C8 0.3(12) . . . . ? P2 C6 C7 C8 179.5(8) . . . . ? Fe1 C6 C7 C8 59.4(8) . . . . ? C10 C6 C7 Fe1 -59.1(8) . . . . ? P2 C6 C7 Fe1 120.1(8) . . . . ? C5 Fe1 C7 C6 -80.9(7) . . . . ? C10 Fe1 C7 C6 38.4(6) . . . . ? C4 Fe1 C7 C6 -43.5(14) . . . . ? C3 Fe1 C7 C6 151.0(13) . . . . ? C1 Fe1 C7 C6 -126.6(6) . . . . ? C2 Fe1 C7 C6 -170.2(6) . . . . ? C9 Fe1 C7 C6 82.8(7) . . . . ? C8 Fe1 C7 C6 117.7(9) . . . . ? C5 Fe1 C7 C8 161.4(7) . . . . ? C10 Fe1 C7 C8 -79.3(8) . . . . ? C6 Fe1 C7 C8 -117.7(9) . . . . ? C4 Fe1 C7 C8 -161.2(10) . . . . ? C3 Fe1 C7 C8 33.3(17) . . . . ? C1 Fe1 C7 C8 115.8(7) . . . . ? C2 Fe1 C7 C8 72.1(8) . . . . ? C9 Fe1 C7 C8 -34.9(8) . . . . ? C6 C7 C8 C9 0.0(14) . . . . ? Fe1 C7 C8 C9 58.3(10) . . . . ? C6 C7 C8 Fe1 -58.3(7) . . . . ? C5 Fe1 C8 C9 -171.9(14) . . . . ? C10 Fe1 C8 C9 -38.2(9) . . . . ? C6 Fe1 C8 C9 -83.3(9) . . . . ? C4 Fe1 C8 C9 39.2(18) . . . . ? C3 Fe1 C8 C9 69.4(10) . . . . ? C1 Fe1 C8 C9 152.8(8) . . . . ? C2 Fe1 C8 C9 110.9(9) . . . . ? C7 Fe1 C8 C9 -122.2(12) . . . . ? C5 Fe1 C8 C7 -49.7(18) . . . . ? C10 Fe1 C8 C7 84.1(8) . . . . ? C6 Fe1 C8 C7 39.0(7) . . . . ? C4 Fe1 C8 C7 161.4(12) . . . . ? C3 Fe1 C8 C7 -168.4(6) . . . . ? C1 Fe1 C8 C7 -85.0(8) . . . . ? C2 Fe1 C8 C7 -126.8(7) . . . . ? C9 Fe1 C8 C7 122.2(12) . . . . ? C7 C8 C9 C10 -0.4(15) . . . . ? Fe1 C8 C9 C10 57.5(9) . . . . ? C7 C8 C9 Fe1 -57.8(9) . . . . ? C5 Fe1 C9 C8 171.4(15) . . . . ? C10 Fe1 C9 C8 119.9(13) . . . . ? C6 Fe1 C9 C8 81.2(9) . . . . ? C4 Fe1 C9 C8 -163.8(9) . . . . ? C3 Fe1 C9 C8 -126.3(9) . . . . ? C1 Fe1 C9 C8 -57.2(16) . . . . ? C2 Fe1 C9 C8 -84.4(10) . . . . ? C7 Fe1 C9 C8 36.7(8) . . . . ? C5 Fe1 C9 C10 52(2) . . . . ? C6 Fe1 C9 C10 -38.8(8) . . . . ? C4 Fe1 C9 C10 76.2(10) . . . . ? C3 Fe1 C9 C10 113.7(9) . . . . ? C1 Fe1 C9 C10 -177.1(10) . . . . ? C2 Fe1 C9 C10 155.7(8) . . . . ? C8 Fe1 C9 C10 -119.9(13) . . . . ? C7 Fe1 C9 C10 -83.3(8) . . . . ? C7 C6 C10 C9 -0.5(13) . . . . ? P2 C6 C10 C9 -179.7(9) . . . . ? Fe1 C6 C10 C9 -60.9(8) . . . . ? C7 C6 C10 Fe1 60.4(7) . . . . ? P2 C6 C10 Fe1 -118.8(9) . . . . ? C8 C9 C10 C6 0.6(14) . . . . ? Fe1 C9 C10 C6 59.9(8) . . . . ? C8 C9 C10 Fe1 -59.4(10) . . . . ? C5 Fe1 C10 C6 79.9(8) . . . . ? C4 Fe1 C10 C6 119.8(7) . . . . ? C3 Fe1 C10 C6 160.2(7) . . . . ? C1 Fe1 C10 C6 56(2) . . . . ? C2 Fe1 C10 C6 -166.8(9) . . . . ? C9 Fe1 C10 C6 -118.3(11) . . . . ? C8 Fe1 C10 C6 -82.3(7) . . . . ? C7 Fe1 C10 C6 -38.1(6) . . . . ? C5 Fe1 C10 C9 -161.8(9) . . . . ? C6 Fe1 C10 C9 118.3(11) . . . . ? C4 Fe1 C10 C9 -121.9(9) . . . . ? C3 Fe1 C10 C9 -81.5(10) . . . . ? C1 Fe1 C10 C9 174.6(18) . . . . ? C2 Fe1 C10 C9 -48.4(14) . . . . ? C8 Fe1 C10 C9 36.0(9) . . . . ? C7 Fe1 C10 C9 80.2(9) . . . . ? O1 P1 C11 C12 -33.1(9) . . . . ? C1 P1 C11 C12 -158.4(8) . . . . ? C17 P1 C11 C12 86.0(9) . . . . ? C11A P1 C11 C12 167(15) . . . . ? O1 P1 C11 C16 140.7(9) . . . . ? C1 P1 C11 C16 15.4(11) . . . . ? C17 P1 C11 C16 -100.1(10) . . . . ? C11A P1 C11 C16 -20(14) . . . . ? C16 C11 C12 C13 0.0 . . . . ? P1 C11 C12 C13 174.2(10) . . . . ? C11 C12 C13 C14 0.0 . . . . ? C12 C13 C14 C15 0.0 . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C11 0.0 . . . . ? C12 C11 C16 C15 0.0 . . . . ? P1 C11 C16 C15 -173.5(12) . . . . ? O1 P1 C11A C12A -9.6(14) . . . . ? C1 P1 C11A C12A -135.1(11) . . . . ? C17 P1 C11A C12A 111.5(11) . . . . ? C11 P1 C11A C12A 11(14) . . . . ? O1 P1 C11A C16A 162.2(9) . . . . ? C1 P1 C11A C16A 36.7(13) . . . . ? C17 P1 C11A C16A -76.7(12) . . . . ? C11 P1 C11A C16A -178(15) . . . . ? C16A C11A C12A C13A 0.0 . . . . ? P1 C11A C12A C13A 171.9(16) . . . . ? C11A C12A C13A C14A 0.0 . . . . ? C12A C13A C14A C15A 0.0 . . . . ? C13A C14A C15A C16A 0.0 . . . . ? C14A C15A C16A C11A 0.0 . . . . ? C12A C11A C16A C15A 0.0 . . . . ? P1 C11A C16A C15A -171.7(16) . . . . ? O1 P1 C17 C22 -20.8(9) . . . . ? C1 P1 C17 C22 103.2(9) . . . . ? C11 P1 C17 C22 -139.1(9) . . . . ? C11A P1 C17 C22 -143.2(10) . . . . ? O1 P1 C17 C18 165.2(8) . . . . ? C1 P1 C17 C18 -70.8(9) . . . . ? C11 P1 C17 C18 46.9(10) . . . . ? C11A P1 C17 C18 42.8(11) . . . . ? C22 C17 C18 C19 -0.5(16) . . . . ? P1 C17 C18 C19 173.4(9) . . . . ? C17 C18 C19 C20 -3.1(19) . . . . ? C18 C19 C20 C21 3(2) . . . . ? C19 C20 C21 C22 0(2) . . . . ? C18 C17 C22 C21 3.7(17) . . . . ? P1 C17 C22 C21 -170.2(10) . . . . ? C20 C21 C22 C17 -3(2) . . . . ? O2 P2 C23 C24 -41.3(12) . . . . ? C6 P2 C23 C24 -167.5(11) . . . . ? C29 P2 C23 C24 78.4(11) . . . . ? O2 P2 C23 C28 142.4(10) . . . . ? C6 P2 C23 C28 16.2(12) . . . . ? C29 P2 C23 C28 -97.9(11) . . . . ? C28 C23 C24 C25 4(2) . . . . ? P2 C23 C24 C25 -172.2(14) . . . . ? C23 C24 C25 C26 -7(3) . . . . ? C24 C25 C26 C27 8(3) . . . . ? C25 C26 C27 C28 -5(3) . . . . ? C24 C23 C28 C27 -1(2) . . . . ? P2 C23 C28 C27 175.2(12) . . . . ? C26 C27 C28 C23 2(3) . . . . ? O2 P2 C29 C34 155.3(10) . . . . ? C6 P2 C29 C34 -82.0(11) . . . . ? C23 P2 C29 C34 33.1(11) . . . . ? O2 P2 C29 C30 -25.8(12) . . . . ? C6 P2 C29 C30 96.9(11) . . . . ? C23 P2 C29 C30 -148.0(11) . . . . ? C34 C29 C30 C31 3(2) . . . . ? P2 C29 C30 C31 -176.3(13) . . . . ? C29 C30 C31 C32 -5(3) . . . . ? C30 C31 C32 C33 4(3) . . . . ? C31 C32 C33 C34 -2(3) . . . . ? C30 C29 C34 C33 -0.3(19) . . . . ? P2 C29 C34 C33 178.7(10) . . . . ? C32 C33 C34 C29 0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.231 _refine_diff_density_min -1.233 _refine_diff_density_rms 0.206