data_emf01 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H28 Cl8 N2 Pd' _chemical_formula_weight 650.41 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' 'N' 'N' 0.0061 0.0033 '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' 'Pd' 'Pd' -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.5805(7) _cell_length_b 12.4401(8) _cell_length_c 18.6906(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2460.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 98(2) _cell_measurement_reflns_used 17268 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 28.42 _exptl_crystal_description Blade _exptl_crystal_colour Orange _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.756 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1304 _exptl_absorpt_coefficient_mu 1.632 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.6150 _exptl_absorpt_correction_T_max 0.9084 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 98(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 'Bruker SMART 1000' _diffrn_measurement_method '\w scans at 5 \f settings' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43840 _diffrn_reflns_av_R_equivalents 0.0794 _diffrn_reflns_av_sigmaI/netI 0.0500 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 28.44 _reflns_number_total 5883 _reflns_number_gt 5041 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART v5.054' _computing_cell_refinement 'Bruker SAINT v6.022' _computing_data_reduction 'Bruker SAINT v6.022' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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 matrix' _refine_ls_weighting_scheme Sigma _refine_ls_weighting_details 'w=1/s^2^(Fo^2^)' _atom_sites_solution_primary 'Patterson method' _atom_sites_solution_secondary 'Difference Fourier map' _atom_sites_solution_hydrogens 'Difference Fourier map' _refine_ls_hydrogen_treatment Riding _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 -0.04(2) _refine_ls_number_reflns 5883 _refine_ls_number_parameters 329 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0436 _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0538 _refine_ls_wR_factor_gt 0.0526 _refine_ls_goodness_of_fit_ref 1.367 _refine_ls_restrained_S_all 1.366 _refine_ls_shift/su_max 0.002 _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 Pd Pd 0.61270(2) 0.257775(19) 0.979284(12) 0.01584(6) Uani 1 1 d . . . Cl1 Cl 0.64303(8) 0.35883(7) 0.87664(4) 0.0231(2) Uani 1 1 d . . . Cl2 Cl 0.57271(7) 0.42408(6) 1.03004(4) 0.02228(19) Uani 1 1 d . . . N1 N 0.6161(3) 0.1060(2) 0.92695(14) 0.0233(6) Uani 1 1 d . . . N2 N 0.5780(2) 0.17459(19) 1.07481(14) 0.0160(6) Uani 1 1 d . . . C1 C 0.6534(4) 0.1183(3) 0.85038(19) 0.0331(10) Uani 1 1 d . . . H1A H 0.7451 0.1339 0.8482 0.040 Uiso 1 1 calc R . . H1B H 0.6084 0.1812 0.8303 0.040 Uiso 1 1 calc R . . C2 C 0.6261(4) 0.0209(3) 0.8033(2) 0.0436(11) Uani 1 1 d . . . H2A H 0.6530 0.0358 0.7536 0.052 Uiso 1 1 calc R . . H2B H 0.6742 -0.0420 0.8210 0.052 Uiso 1 1 calc R . . C3 C 0.4861(4) -0.0033(3) 0.8050(2) 0.0483(13) Uani 1 1 d . . . H3A H 0.4384 0.0580 0.7847 0.058 Uiso 1 1 calc R . . H3B H 0.4681 -0.0678 0.7757 0.058 Uiso 1 1 calc R . . C4 C 0.4454(4) -0.0225(3) 0.8811(2) 0.0423(11) Uani 1 1 d . . . H4A H 0.4859 -0.0892 0.8986 0.051 Uiso 1 1 calc R . . H4B H 0.3528 -0.0340 0.8819 0.051 Uiso 1 1 calc R . . C5 C 0.4780(3) 0.0695(3) 0.9325(2) 0.0281(9) Uani 1 1 d . . . H5 H 0.4242 0.1323 0.9188 0.034 Uiso 1 1 calc R . . C6 C 0.4439(3) 0.0404(3) 1.0093(2) 0.0299(9) Uani 1 1 d . . . H6 H 0.3552 0.0125 1.0087 0.036 Uiso 1 1 calc R . . C7 C 0.5283(3) -0.0507(3) 1.0358(2) 0.0332(10) Uani 1 1 d . . . H7A H 0.5229 -0.1134 1.0033 0.040 Uiso 1 1 calc R . . H7B H 0.5027 -0.0736 1.0845 0.040 Uiso 1 1 calc R . . C8 C 0.6628(3) -0.0048(3) 1.03666(19) 0.0265(9) Uani 1 1 d . . . H8 H 0.7208 -0.0633 1.0531 0.032 Uiso 1 1 calc R . . C9 C 0.6689(3) 0.0846(3) 1.09106(18) 0.0194(8) Uani 1 1 d . . . H9 H 0.6406 0.0527 1.1375 0.023 Uiso 1 1 calc R . . C10 C 0.8007(3) 0.1299(3) 1.10439(18) 0.0216(8) Uani 1 1 d . . . H10A H 0.8615 0.0702 1.1111 0.026 Uiso 1 1 calc R . . H10B H 0.8282 0.1726 1.0625 0.026 Uiso 1 1 calc R . . C11 C 0.7993(3) 0.2003(3) 1.17038(17) 0.0217(8) Uani 1 1 d . . . H11A H 0.8837 0.2329 1.1775 0.026 Uiso 1 1 calc R . . H11B H 0.7792 0.1562 1.2130 0.026 Uiso 1 1 calc R . . C12 C 0.7010(3) 0.2882(2) 1.16177(17) 0.0188(8) Uani 1 1 d . . . H12A H 0.7293 0.3394 1.1245 0.023 Uiso 1 1 calc R . . H12B H 0.6928 0.3282 1.2073 0.023 Uiso 1 1 calc R . . C13 C 0.5727(3) 0.2418(3) 1.14094(15) 0.0201(7) Uani 1 1 d . . . H13A H 0.5404 0.1975 1.1809 0.024 Uiso 1 1 calc R . . H13B H 0.5125 0.3016 1.1333 0.024 Uiso 1 1 calc R . . C14 C 0.7034(3) 0.0276(3) 0.96197(19) 0.0305(10) Uani 1 1 d . . . H14A H 0.7889 0.0597 0.9645 0.037 Uiso 1 1 calc R . . H14B H 0.7089 -0.0376 0.9318 0.037 Uiso 1 1 calc R . . C15 C 0.4482(3) 0.1304(3) 1.0634(2) 0.0246(8) Uani 1 1 d . . . H15A H 0.3920 0.1891 1.0471 0.030 Uiso 1 1 calc R . . H15B H 0.4151 0.1036 1.1096 0.030 Uiso 1 1 calc R . . C16A C 0.0516(5) 0.9209(5) 0.8232(3) 0.0387(19) Uani 0.669(4) 1 d PD A 1 H16A H 0.0855 0.9555 0.8675 0.046 Uiso 0.669(4) 1 calc PR A 1 Cl3A Cl -0.0534(4) 0.8190(4) 0.8468(3) 0.0677(13) Uani 0.669(4) 1 d PD A 1 Cl4A Cl 0.17667(14) 0.8715(2) 0.77214(10) 0.0636(10) Uani 0.669(4) 1 d PD A 1 Cl5A Cl -0.03071(18) 1.01802(17) 0.77163(11) 0.0522(6) Uani 0.669(4) 1 d PD A 1 C16B C 0.0821(9) 0.8675(8) 0.8396(6) 0.036(4) Uani 0.331(4) 1 d PD A 2 H16B H 0.1115 0.9023 0.8849 0.044 Uiso 0.331(4) 1 calc PR A 2 Cl3B Cl -0.0688(5) 0.8128(5) 0.8540(5) 0.0307(16) Uani 0.331(4) 1 d PD A 2 Cl4B Cl 0.1883(3) 0.7660(4) 0.8165(2) 0.080(2) Uani 0.331(4) 1 d PD A 2 Cl5B Cl 0.0763(7) 0.9641(4) 0.7725(2) 0.114(4) Uani 0.331(4) 1 d PD A 2 C17A C 0.6072(7) 0.6401(10) 0.9225(4) 0.027(3) Uani 0.523(5) 1 d PD B 3 H17A H 0.6173 0.5602 0.9219 0.032 Uiso 0.523(5) 1 calc PR B 3 Cl6A Cl 0.6365(4) 0.6902(2) 0.83653(11) 0.0549(11) Uani 0.523(5) 1 d PD B 3 Cl7A Cl 0.45160(18) 0.67173(16) 0.9484(2) 0.0380(8) Uani 0.523(5) 1 d PD B 3 Cl8A Cl 0.7155(6) 0.6948(9) 0.9833(3) 0.0324(11) Uani 0.523(5) 1 d PD B 3 C17B C 0.6234(7) 0.6229(12) 0.9150(4) 0.027(4) Uani 0.477(5) 1 d PD B 4 H17B H 0.6168 0.5448 0.9271 0.033 Uiso 0.477(5) 1 calc PR B 4 Cl6B Cl 0.4728(3) 0.6713(2) 0.8939(3) 0.0642(14) Uani 0.477(5) 1 d PD B 4 Cl7B Cl 0.7253(4) 0.6374(4) 0.84203(13) 0.0638(14) Uani 0.477(5) 1 d PD B 4 Cl8B Cl 0.6842(6) 0.6923(10) 0.9897(4) 0.0415(16) Uani 0.477(5) 1 d PD B 4 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 Pd 0.01117(10) 0.01787(12) 0.01850(11) -0.00174(13) -0.00014(11) 0.00141(11) Cl1 0.0180(5) 0.0329(5) 0.0183(4) 0.0004(4) 0.0000(3) -0.0041(4) Cl2 0.0306(5) 0.0164(4) 0.0199(4) 0.0012(4) 0.0024(4) 0.0057(3) N1 0.0207(15) 0.0246(15) 0.0245(15) -0.0083(12) -0.0063(15) 0.0064(14) N2 0.0090(13) 0.0120(14) 0.0271(15) 0.0014(12) -0.0004(11) -0.0008(10) C1 0.031(2) 0.036(2) 0.032(2) -0.0164(18) -0.0075(18) 0.0079(18) C2 0.051(3) 0.046(3) 0.034(2) -0.0199(19) -0.015(2) 0.016(2) C3 0.052(3) 0.036(3) 0.057(3) -0.026(2) -0.031(2) 0.016(2) C4 0.036(2) 0.026(2) 0.065(3) -0.016(2) -0.027(2) 0.0046(18) C5 0.0182(19) 0.0200(19) 0.046(2) -0.0070(18) -0.0157(17) 0.0030(15) C6 0.0166(17) 0.0205(19) 0.053(3) 0.0031(18) -0.0119(18) -0.0044(14) C7 0.031(2) 0.0188(19) 0.050(3) -0.0012(18) -0.0107(19) -0.0001(15) C8 0.0209(18) 0.0163(17) 0.042(3) -0.0016(16) -0.0116(17) 0.0051(14) C9 0.0152(18) 0.0149(17) 0.0282(19) 0.0035(15) -0.0042(15) 0.0000(14) C10 0.0129(17) 0.0178(18) 0.034(2) 0.0021(15) -0.0041(15) 0.0053(14) C11 0.0189(18) 0.0238(19) 0.0224(19) -0.0006(14) -0.0009(15) -0.0007(14) C12 0.0185(18) 0.0184(18) 0.0195(17) 0.0016(13) 0.0009(14) 0.0035(13) C13 0.0189(15) 0.0191(17) 0.0222(16) 0.0091(17) 0.0081(12) 0.0047(16) C14 0.0221(19) 0.026(2) 0.043(3) -0.0141(18) -0.0107(18) 0.0110(15) C15 0.0090(16) 0.0239(19) 0.041(2) 0.0110(17) -0.0028(16) -0.0008(14) C16A 0.030(4) 0.067(6) 0.019(4) -0.015(4) 0.001(3) -0.011(4) Cl3A 0.065(2) 0.095(3) 0.0439(18) -0.0150(16) 0.0120(15) -0.0307(16) Cl4A 0.0212(9) 0.116(3) 0.0538(12) -0.0531(14) 0.0008(8) -0.0041(10) Cl5A 0.0515(13) 0.0557(13) 0.0495(11) -0.0251(9) -0.0013(9) -0.0160(9) C16B 0.026(8) 0.067(11) 0.016(6) 0.013(7) -0.001(5) -0.010(7) Cl3B 0.013(2) 0.032(3) 0.047(4) 0.008(2) 0.0042(19) 0.0138(17) Cl4B 0.044(2) 0.111(5) 0.086(3) -0.064(4) 0.006(2) -0.005(3) Cl5B 0.251(11) 0.060(3) 0.033(2) -0.001(2) -0.012(4) -0.094(6) C17A 0.040(7) 0.010(5) 0.031(6) 0.006(4) 0.022(5) 0.006(4) Cl6A 0.096(3) 0.0385(13) 0.0302(11) 0.0032(9) 0.0123(14) -0.0188(16) Cl7A 0.0203(10) 0.0208(10) 0.073(2) 0.0003(11) -0.0016(11) -0.0013(7) Cl8A 0.021(2) 0.0310(15) 0.045(2) -0.0024(16) -0.0090(17) -0.0006(18) C17B 0.023(6) 0.030(8) 0.028(6) -0.009(5) -0.013(5) -0.005(5) Cl6B 0.0388(16) 0.0308(14) 0.123(4) 0.0058(18) -0.028(2) -0.0003(12) Cl7B 0.070(3) 0.086(3) 0.0345(14) 0.0054(15) 0.0159(14) -0.042(2) Cl8B 0.045(4) 0.0279(17) 0.052(2) -0.0144(16) -0.001(2) -0.003(3) _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 Pd N2 2.096(3) . yes Pd N1 2.127(2) . yes Pd Cl2 2.3150(8) . yes Pd Cl1 2.3161(9) . yes N1 C1 1.492(4) . ? N1 C14 1.494(4) . ? N1 C5 1.534(4) . ? N2 C13 1.493(4) . ? N2 C15 1.495(4) . ? N2 C9 1.507(4) . ? C1 C2 1.524(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.512(6) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.506(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.534(5) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.523(5) . ? C5 H5 1.0000 . ? C6 C15 1.508(5) . ? C6 C7 1.526(4) . ? C6 H6 1.0000 . ? C7 C8 1.533(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.509(5) . ? C8 C14 1.515(5) . ? C8 H8 1.0000 . ? C9 C10 1.525(4) . ? C9 H9 1.0000 . ? C10 C11 1.513(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.517(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.526(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16A Cl3A 1.742(6) . ? C16A Cl4A 1.743(6) . ? C16A Cl5A 1.773(6) . ? C16A H16A 1.0000 . ? C16B Cl5B 1.739(8) . ? C16B Cl4B 1.744(9) . ? C16B Cl3B 1.756(8) . ? C16B H16B 1.0000 . ? C17A Cl8A 1.751(8) . ? C17A Cl6A 1.752(8) . ? C17A Cl7A 1.761(8) . ? C17A H17A 1.0000 . ? C17B Cl7B 1.747(8) . ? C17B Cl6B 1.749(8) . ? C17B Cl8B 1.763(8) . ? C17B H17B 1.0000 . ? 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 N2 Pd N1 87.51(10) . . yes N2 Pd Cl2 93.44(7) . . yes N1 Pd Cl2 170.06(8) . . yes N2 Pd Cl1 176.24(7) . . yes N1 Pd Cl1 95.65(8) . . yes Cl2 Pd Cl1 83.09(3) . . yes C1 N1 C14 108.9(3) . . ? C1 N1 C5 110.3(3) . . ? C14 N1 C5 111.4(3) . . ? C1 N1 Pd 110.8(2) . . ? C14 N1 Pd 112.87(19) . . ? C5 N1 Pd 102.44(19) . . ? C13 N2 C15 106.9(2) . . ? C13 N2 C9 105.8(2) . . ? C15 N2 C9 110.0(2) . . ? C13 N2 Pd 115.78(18) . . ? C15 N2 Pd 102.76(19) . . ? C9 N2 Pd 115.25(18) . . ? N1 C1 C2 115.0(3) . . ? N1 C1 H1A 108.5 . . ? C2 C1 H1A 108.5 . . ? N1 C1 H1B 108.5 . . ? C2 C1 H1B 108.5 . . ? H1A C1 H1B 107.5 . . ? C3 C2 C1 109.4(3) . . ? C3 C2 H2A 109.8 . . ? C1 C2 H2A 109.8 . . ? C3 C2 H2B 109.8 . . ? C1 C2 H2B 109.8 . . ? H2A C2 H2B 108.2 . . ? C4 C3 C2 109.4(3) . . ? C4 C3 H3A 109.8 . . ? C2 C3 H3A 109.8 . . ? C4 C3 H3B 109.8 . . ? C2 C3 H3B 109.8 . . ? H3A C3 H3B 108.2 . . ? C3 C4 C5 114.1(3) . . ? C3 C4 H4A 108.7 . . ? C5 C4 H4A 108.7 . . ? C3 C4 H4B 108.7 . . ? C5 C4 H4B 108.7 . . ? H4A C4 H4B 107.6 . . ? C6 C5 C4 111.1(3) . . ? C6 C5 N1 111.1(3) . . ? C4 C5 N1 113.1(3) . . ? C6 C5 H5 107.0 . . ? C4 C5 H5 107.0 . . ? N1 C5 H5 107.0 . . ? C15 C6 C5 116.6(3) . . ? C15 C6 C7 108.4(3) . . ? C5 C6 C7 110.1(3) . . ? C15 C6 H6 107.1 . . ? C5 C6 H6 107.1 . . ? C7 C6 H6 107.1 . . ? C6 C7 C8 105.7(3) . . ? C6 C7 H7A 110.6 . . ? C8 C7 H7A 110.6 . . ? C6 C7 H7B 110.6 . . ? C8 C7 H7B 110.6 . . ? H7A C7 H7B 108.7 . . ? C9 C8 C14 114.3(3) . . ? C9 C8 C7 108.7(3) . . ? C14 C8 C7 110.7(3) . . ? C9 C8 H8 107.6 . . ? C14 C8 H8 107.6 . . ? C7 C8 H8 107.6 . . ? N2 C9 C8 112.6(3) . . ? N2 C9 C10 110.0(3) . . ? C8 C9 C10 115.0(3) . . ? N2 C9 H9 106.2 . . ? C8 C9 H9 106.2 . . ? C10 C9 H9 106.2 . . ? C11 C10 C9 109.7(3) . . ? C11 C10 H10A 109.7 . . ? C9 C10 H10A 109.7 . . ? C11 C10 H10B 109.7 . . ? C9 C10 H10B 109.7 . . ? H10A C10 H10B 108.2 . . ? C10 C11 C12 109.8(3) . . ? C10 C11 H11A 109.7 . . ? C12 C11 H11A 109.7 . . ? C10 C11 H11B 109.7 . . ? C12 C11 H11B 109.7 . . ? H11A C11 H11B 108.2 . . ? C11 C12 C13 111.3(3) . . ? C11 C12 H12A 109.4 . . ? C13 C12 H12A 109.4 . . ? C11 C12 H12B 109.4 . . ? C13 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? N2 C13 C12 113.0(2) . . ? N2 C13 H13A 109.0 . . ? C12 C13 H13A 109.0 . . ? N2 C13 H13B 109.0 . . ? C12 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? N1 C14 C8 113.7(3) . . ? N1 C14 H14A 108.8 . . ? C8 C14 H14A 108.8 . . ? N1 C14 H14B 108.8 . . ? C8 C14 H14B 108.8 . . ? H14A C14 H14B 107.7 . . ? N2 C15 C6 113.4(3) . . ? N2 C15 H15A 108.9 . . ? C6 C15 H15A 108.9 . . ? N2 C15 H15B 108.9 . . ? C6 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? Cl3A C16A Cl4A 111.5(4) . . ? Cl3A C16A Cl5A 108.7(3) . . ? Cl4A C16A Cl5A 108.4(3) . . ? Cl3A C16A H16A 109.4 . . ? Cl4A C16A H16A 109.4 . . ? Cl5A C16A H16A 109.4 . . ? Cl5B C16B Cl4B 110.1(6) . . ? Cl5B C16B Cl3B 110.2(6) . . ? Cl4B C16B Cl3B 110.1(6) . . ? Cl5B C16B H16B 108.8 . . ? Cl4B C16B H16B 108.8 . . ? Cl3B C16B H16B 108.8 . . ? Cl8A C17A Cl6A 110.0(6) . . ? Cl8A C17A Cl7A 110.3(5) . . ? Cl6A C17A Cl7A 109.7(5) . . ? Cl8A C17A H17A 108.9 . . ? Cl6A C17A H17A 108.9 . . ? Cl7A C17A H17A 108.9 . . ? Cl7B C17B Cl6B 110.5(5) . . ? Cl7B C17B Cl8B 110.0(6) . . ? Cl6B C17B Cl8B 110.0(6) . . ? Cl7B C17B H17B 108.7 . . ? Cl6B C17B H17B 108.7 . . ? Cl8B C17B H17B 108.7 . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 28.44 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 0.984 _refine_diff_density_min -0.639 _refine_diff_density_rms 0.102