data_fetppclna222 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Na(222)[Fe(TPP)Cl] _chemical_melting_point 'not measured' _chemical_formula_moiety 'C44 H28 Cl Fe N4, C18 H36 N2 Na O6, 3(C H2 Cl2)' _chemical_formula_sum 'C65 H70 Cl7 Fe N6 Na O6' _chemical_formula_weight 1358.26 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0362 0.0249 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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' _cell_length_a 12.720(2) _cell_length_b 12.902(2) _cell_length_c 22.267(4) _cell_angle_alpha 85.756(8) _cell_angle_beta 83.340(7) _cell_angle_gamma 63.273(7) _cell_volume 3241.0(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8538 _cell_measurement_theta_min 2.4799 _cell_measurement_theta_max 30.7296 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.392 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1412 _exptl_absorpt_coefficient_mu 0.584 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7209 _exptl_absorpt_correction_T_max 0.8444 _exptl_absorpt_process_details 'Sheldrick, G. M. (2007) SADABS. University of G\"ottingen, Germany.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 d8 Apex II CCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.33 _diffrn_reflns_number 94826 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_sigmaI/netI 0.0228 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 0.92 _diffrn_reflns_theta_max 30.88 _reflns_number_total 19830 _reflns_number_gt 17903 _reflns_threshold_expression >2sigma(I) #References and fields for routine structure determination _publ_section_references ; Bruker-Nonius AXS. (2007). APEX2 and SAINT. Bruker-Nonius AXS, Madison, Wisconsin, USA. CCDC. (2005). enCIFer. The Cambridge Crystallographic Data Centre, Cambridge, UK. Sheldrick, G. M. (2007). SADABS. University of G\"ottingen, Germany. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_cell_refinement 'APEX2/SAINT (Bruker, 2007)' _computing_data_reduction 'SAINT/XPREP (Bruker,2007; Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_molecular_graphics 'XP (Sheldrick, 2008)' _computing_publication_material 'XCIF (Sheldrick, 2008)/enCIFER (CCDC, 2005)' _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. The highest peak, 1.49 e/\%A~3~, is located 0.66 \%A from the heavy atom Fe(1). There are three methylenechloride solvate molecules in an asymmetric unit. They are all disordered over two positions. In the same molecule, their C-Cl and Cl .. Cl distances were constrained at 1.77 \%A and 2.88 \%A. The final refinement gave the occupancy as 0.61 for the major component of second methylenechloride and 0.57 for the major component of third one. Checkcif pointed out the short distances for Cl(3b) .. Cl(6a) and Cl(3b) .. C(3sa). These atoms are belong to different disordered methylenechloride solvate molecules, the sum of their occupancies is less than 1, so it is reasonable they can exist in the close region at different time. ; _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^)+(0.0600P)^2^+2.2459P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19830 _refine_ls_number_parameters 838 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.1190 _refine_ls_wR_factor_gt 0.1032 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.001 _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 Fe1 Fe 0.246712(15) 0.116121(15) 0.249098(8) 0.01415(5) Uani 1 1 d . . . N1 N 0.29849(9) 0.04821(9) 0.33572(5) 0.01486(18) Uani 1 1 d . . . N2 N 0.31265(9) -0.05999(9) 0.22491(5) 0.01464(18) Uani 1 1 d . . . N3 N 0.28767(9) 0.14890(9) 0.15734(5) 0.01505(18) Uani 1 1 d . . . N4 N 0.28600(9) 0.25337(9) 0.26724(5) 0.01530(18) Uani 1 1 d . . . C(A1 C 0.29380(11) 0.11306(11) 0.38309(5) 0.0159(2) Uani 1 1 d . . . C(A2 C 0.31890(10) -0.05964(11) 0.35959(5) 0.0152(2) Uani 1 1 d . . . C(A3 C 0.33610(11) -0.15490(10) 0.26306(5) 0.0153(2) Uani 1 1 d . . . C(A4 C 0.31329(11) -0.09600(10) 0.16811(5) 0.0153(2) Uani 1 1 d . . . C(A5 C 0.29452(11) 0.08303(11) 0.11010(5) 0.0160(2) Uani 1 1 d . . . C(A6 C 0.29244(11) 0.24737(11) 0.13186(5) 0.0158(2) Uani 1 1 d . . . C(A7 C 0.29658(11) 0.33514(11) 0.22715(6) 0.0166(2) Uani 1 1 d . . . C(A8 C 0.29197(11) 0.28565(11) 0.32374(6) 0.0166(2) Uani 1 1 d . . . C(B1 C 0.30590(12) 0.04582(11) 0.43887(6) 0.0187(2) Uani 1 1 d . . . H(B1 H 0.3023 0.0718 0.4782 0.022 Uiso 1 1 calc R . . C(B2 C 0.32348(11) -0.06197(11) 0.42444(6) 0.0181(2) Uani 1 1 d . . . H(B2 H 0.3362 -0.1260 0.4516 0.022 Uiso 1 1 calc R . . C(B3 C 0.35132(12) -0.25347(11) 0.22929(6) 0.0180(2) Uani 1 1 d . . . H(B3 H 0.3688 -0.3294 0.2450 0.022 Uiso 1 1 calc R . . C(B4 C 0.33570(11) -0.21625(11) 0.17067(6) 0.0177(2) Uani 1 1 d . . . H(B4 H 0.3389 -0.2608 0.1378 0.021 Uiso 1 1 calc R . . C(B5 C 0.30077(13) 0.14261(12) 0.05322(6) 0.0209(2) Uani 1 1 d . . . H(B5 H 0.3045 0.1160 0.0140 0.025 Uiso 1 1 calc R . . C(B6 C 0.30024(13) 0.24413(12) 0.06661(6) 0.0209(2) Uani 1 1 d . . . H(B6 H 0.3042 0.3017 0.0385 0.025 Uiso 1 1 calc R . . C(B7 C 0.30878(13) 0.42196(12) 0.25934(6) 0.0214(2) Uani 1 1 d . . . H(B7 H 0.3165 0.4880 0.2421 0.026 Uiso 1 1 calc R . . C(B8 C 0.30707(13) 0.39101(12) 0.31894(6) 0.0211(2) Uani 1 1 d . . . H(B8 H 0.3144 0.4307 0.3513 0.025 Uiso 1 1 calc R . . C(M1 C 0.34078(11) -0.15683(11) 0.32597(5) 0.0154(2) Uani 1 1 d . . . C(M2 C 0.30144(11) -0.02881(11) 0.11465(5) 0.0158(2) Uani 1 1 d . . . C(M3 C 0.29679(11) 0.33507(10) 0.16401(6) 0.0160(2) Uani 1 1 d . . . C(M4 C 0.28978(11) 0.22411(11) 0.37813(6) 0.0163(2) Uani 1 1 d . . . C11 C 0.37975(12) -0.27161(11) 0.35857(6) 0.0177(2) Uani 1 1 d . . . C12 C 0.30634(14) -0.29374(13) 0.40411(7) 0.0249(3) Uani 1 1 d . . . H12 H 0.2286 -0.2351 0.4143 0.030 Uiso 1 1 calc R . . C13 C 0.34636(17) -0.40113(16) 0.43466(8) 0.0335(3) Uani 1 1 d . . . H13 H 0.2963 -0.4148 0.4660 0.040 Uiso 1 1 calc R . . C14 C 0.45881(18) -0.48772(14) 0.41945(8) 0.0353(4) Uani 1 1 d . . . H14 H 0.4856 -0.5611 0.4400 0.042 Uiso 1 1 calc R . . C15 C 0.53252(16) -0.46716(13) 0.37400(8) 0.0311(3) Uani 1 1 d . . . H15 H 0.6096 -0.5267 0.3634 0.037 Uiso 1 1 calc R . . C16 C 0.49357(13) -0.35939(12) 0.34405(6) 0.0231(3) Uani 1 1 d . . . H16 H 0.5448 -0.3455 0.3135 0.028 Uiso 1 1 calc R . . C21 C 0.29928(12) -0.07895(11) 0.05644(5) 0.0171(2) Uani 1 1 d . . . C22 C 0.19187(14) -0.06192(16) 0.03798(7) 0.0293(3) Uani 1 1 d . . . H22 H 0.1211 -0.0226 0.0635 0.035 Uiso 1 1 calc R . . C23 C 0.18687(17) -0.10199(19) -0.01761(8) 0.0371(4) Uani 1 1 d . . . H23 H 0.1129 -0.0903 -0.0296 0.045 Uiso 1 1 calc R . . C24 C 0.28888(16) -0.15865(14) -0.05541(7) 0.0290(3) Uani 1 1 d . . . H24 H 0.2853 -0.1861 -0.0932 0.035 Uiso 1 1 calc R . . C25 C 0.39598(15) -0.17498(13) -0.03779(6) 0.0260(3) Uani 1 1 d . . . H25 H 0.4663 -0.2131 -0.0637 0.031 Uiso 1 1 calc R . . C26 C 0.40130(13) -0.13572(12) 0.01794(6) 0.0226(2) Uani 1 1 d . . . H26 H 0.4755 -0.1479 0.0298 0.027 Uiso 1 1 calc R . . C31 C 0.31431(12) 0.42836(11) 0.12668(6) 0.0184(2) Uani 1 1 d . . . C32 C 0.22907(14) 0.50532(12) 0.08998(7) 0.0257(3) Uani 1 1 d . . . H32 H 0.1544 0.5046 0.0915 0.031 Uiso 1 1 calc R . . C33 C 0.25333(18) 0.58339(14) 0.05101(7) 0.0332(3) Uani 1 1 d . . . H33 H 0.1955 0.6347 0.0256 0.040 Uiso 1 1 calc R . . C34 C 0.36088(18) 0.58652(14) 0.04915(7) 0.0347(4) Uani 1 1 d . . . H34 H 0.3770 0.6395 0.0224 0.042 Uiso 1 1 calc R . . C35 C 0.44478(16) 0.51263(15) 0.08618(8) 0.0320(3) Uani 1 1 d . . . H35 H 0.5181 0.5157 0.0854 0.038 Uiso 1 1 calc R . . C36 C 0.42214(13) 0.43337(12) 0.12473(7) 0.0240(3) Uani 1 1 d . . . H36 H 0.4806 0.3823 0.1499 0.029 Uiso 1 1 calc R . . C41 C 0.28715(11) 0.28058(11) 0.43504(6) 0.0172(2) Uani 1 1 d . . . C42 C 0.18415(12) 0.37604(12) 0.45576(6) 0.0208(2) Uani 1 1 d . . . H42 H 0.1159 0.4028 0.4344 0.025 Uiso 1 1 calc R . . C43 C 0.17989(14) 0.43281(13) 0.50736(6) 0.0250(3) Uani 1 1 d . . . H43 H 0.1092 0.4983 0.5207 0.030 Uiso 1 1 calc R . . C44 C 0.27829(15) 0.39430(14) 0.53932(6) 0.0267(3) Uani 1 1 d . . . H44 H 0.2754 0.4333 0.5745 0.032 Uiso 1 1 calc R . . C45 C 0.38099(15) 0.29868(15) 0.51975(7) 0.0295(3) Uani 1 1 d . . . H45 H 0.4486 0.2717 0.5417 0.035 Uiso 1 1 calc R . . C46 C 0.38546(13) 0.24187(13) 0.46787(7) 0.0257(3) Uani 1 1 d . . . H46 H 0.4562 0.1762 0.4548 0.031 Uiso 1 1 calc R . . Cl1 Cl 0.04051(3) 0.19186(3) 0.259069(17) 0.02542(7) Uani 1 1 d . . . Na1 Na 0.83104(5) 0.79629(5) 0.24711(3) 0.02102(11) Uani 1 1 d . . . N5 N 0.94077(11) 0.79002(11) 0.34784(6) 0.0259(2) Uani 1 1 d . . . N6 N 0.72095(12) 0.80110(12) 0.14957(6) 0.0268(2) Uani 1 1 d . . . O1 O 0.94420(10) 0.92097(10) 0.23795(5) 0.0278(2) Uani 1 1 d . . . O2 O 0.96321(11) 0.75697(11) 0.15071(6) 0.0323(2) Uani 1 1 d . . . O3 O 0.97877(10) 0.60152(9) 0.27285(5) 0.0278(2) Uani 1 1 d . . . O4 O 0.74767(11) 0.63688(10) 0.24822(5) 0.0294(2) Uani 1 1 d . . . O5 O 0.69800(9) 0.86038(10) 0.33942(5) 0.0257(2) Uani 1 1 d . . . O6 O 0.65197(9) 0.99557(10) 0.22735(5) 0.0280(2) Uani 1 1 d . . . C1C C 0.97987(15) 0.88167(14) 0.34170(8) 0.0307(3) Uani 1 1 d . . . H1A H 1.0393 0.8650 0.3707 0.037 Uiso 1 1 calc R . . H1B H 0.9115 0.9567 0.3525 0.037 Uiso 1 1 calc R . . C2C C 1.03267(14) 0.89268(14) 0.27898(9) 0.0328(3) Uani 1 1 d . . . H2A H 1.0590 0.9544 0.2774 0.039 Uiso 1 1 calc R . . H2B H 1.1021 0.8187 0.2677 0.039 Uiso 1 1 calc R . . C3C C 0.9918(2) 0.92108(17) 0.17683(9) 0.0404(4) Uani 1 1 d . . . H3A H 1.0511 0.9516 0.1746 0.049 Uiso 1 1 calc R . . H3B H 0.9279 0.9728 0.1518 0.049 Uiso 1 1 calc R . . C4C C 1.04952(18) 0.79946(19) 0.15220(10) 0.0445(5) Uani 1 1 d . . . H4A H 1.0874 0.8003 0.1109 0.053 Uiso 1 1 calc R . . H4B H 1.1116 0.7471 0.1781 0.053 Uiso 1 1 calc R . . C5C C 0.91174(17) 0.78055(16) 0.09490(8) 0.0363(4) Uani 1 1 d . . . H5A H 0.9724 0.7381 0.0620 0.044 Uiso 1 1 calc R . . H5B H 0.8783 0.8647 0.0848 0.044 Uiso 1 1 calc R . . C6C C 0.81505(16) 0.74153(15) 0.10166(7) 0.0325(3) Uani 1 1 d . . . H6A H 0.7797 0.7555 0.0627 0.039 Uiso 1 1 calc R . . H6B H 0.8506 0.6569 0.1106 0.039 Uiso 1 1 calc R . . C7C C 1.03989(15) 0.67373(14) 0.35081(9) 0.0335(3) Uani 1 1 d . . . H7A H 1.0649 0.6575 0.3923 0.040 Uiso 1 1 calc R . . H7B H 1.1075 0.6713 0.3230 0.040 Uiso 1 1 calc R . . C8C C 1.00752(15) 0.58106(14) 0.33399(8) 0.0312(3) Uani 1 1 d . . . H8A H 1.0748 0.5034 0.3384 0.037 Uiso 1 1 calc R . . H8B H 0.9390 0.5836 0.3611 0.037 Uiso 1 1 calc R . . C9C C 0.95675(16) 0.51212(14) 0.25118(8) 0.0333(3) Uani 1 1 d . . . H9A H 1.0144 0.4357 0.2662 0.040 Uiso 1 1 calc R . . H9B H 0.9680 0.5125 0.2064 0.040 Uiso 1 1 calc R . . C10C C 0.83274(16) 0.52895(15) 0.27174(8) 0.0328(3) Uani 1 1 d . . . H10A H 0.8211 0.4642 0.2575 0.039 Uiso 1 1 calc R . . H10B H 0.8213 0.5284 0.3165 0.039 Uiso 1 1 calc R . . C11C C 0.70657(16) 0.62389(15) 0.19375(8) 0.0317(3) Uani 1 1 d . . . H11A H 0.6509 0.5893 0.2029 0.038 Uiso 1 1 calc R . . H11B H 0.7740 0.5716 0.1664 0.038 Uiso 1 1 calc R . . C12C C 0.64503(16) 0.74212(16) 0.16350(8) 0.0336(3) Uani 1 1 d . . . H12A H 0.6169 0.7332 0.1255 0.040 Uiso 1 1 calc R . . H12B H 0.5749 0.7916 0.1903 0.040 Uiso 1 1 calc R . . C13C C 0.85455(16) 0.80874(16) 0.40108(7) 0.0324(3) Uani 1 1 d . . . H13A H 0.8806 0.8338 0.4351 0.039 Uiso 1 1 calc R . . H13B H 0.8517 0.7346 0.4133 0.039 Uiso 1 1 calc R . . C14C C 0.73284(15) 0.89899(16) 0.38836(7) 0.0307(3) Uani 1 1 d . . . H14A H 0.6765 0.9092 0.4246 0.037 Uiso 1 1 calc R . . H14B H 0.7338 0.9744 0.3776 0.037 Uiso 1 1 calc R . . C15C C 0.58250(13) 0.94101(15) 0.32440(8) 0.0297(3) Uani 1 1 d . . . H15A H 0.5311 0.9732 0.3620 0.036 Uiso 1 1 calc R . . H15B H 0.5480 0.9002 0.3035 0.036 Uiso 1 1 calc R . . C16C C 0.58621(14) 1.03877(14) 0.28426(8) 0.0312(3) Uani 1 1 d . . . H16A H 0.5046 1.0966 0.2774 0.037 Uiso 1 1 calc R . . H16B H 0.6235 1.0779 0.3044 0.037 Uiso 1 1 calc R . . C17C C 0.57610(13) 0.99733(14) 0.18413(8) 0.0304(3) Uani 1 1 d . . . H17A H 0.5292 1.0780 0.1696 0.036 Uiso 1 1 calc R . . H17B H 0.5206 0.9674 0.2033 0.036 Uiso 1 1 calc R . . C18C C 0.64991(15) 0.92305(15) 0.13171(8) 0.0319(3) Uani 1 1 d . . . H18A H 0.5972 0.9265 0.1014 0.038 Uiso 1 1 calc R . . H18B H 0.7034 0.9551 0.1123 0.038 Uiso 1 1 calc R . . C1S C 0.98001(19) 0.14126(19) 0.41938(10) 0.0462(5) Uani 1 1 d D . . H1S1 H 1.0626 0.0816 0.4221 0.055 Uiso 1 1 calc R A 1 H1S2 H 0.9633 0.1504 0.3765 0.055 Uiso 1 1 calc R A 1 Cl1A Cl 0.8803(2) 0.0945(2) 0.46443(13) 0.0564(4) Uani 0.689(3) 1 d PD B 1 Cl2A Cl 0.96360(15) 0.27039(14) 0.44444(10) 0.0730(4) Uani 0.689(3) 1 d PD B 1 Cl1B Cl 0.8627(6) 0.1225(5) 0.4566(3) 0.0564(4) Uani 0.311(3) 1 d PD B 2 Cl2B Cl 0.9382(4) 0.3017(3) 0.4167(2) 0.0730(4) Uani 0.311(3) 1 d PD B 2 C2SA C 0.9896(6) 0.3169(6) 0.1173(4) 0.0281(12) Uani 0.612(3) 1 d PD C 1 H2SA H 1.0710 0.2800 0.1298 0.034 Uiso 0.612(3) 1 calc PR C 1 H2SB H 0.9342 0.3530 0.1531 0.034 Uiso 0.612(3) 1 calc PR C 1 Cl3A Cl 0.9761(4) 0.4250(3) 0.0603(2) 0.0425(6) Uani 0.612(3) 1 d PD C 1 Cl4A Cl 0.95794(15) 0.21178(10) 0.08969(6) 0.0621(4) Uani 0.612(3) 1 d PD C 1 C2SB C 1.0059(9) 0.2975(9) 0.1092(7) 0.036(3) Uani 0.388(3) 1 d PD C 2 H2SC H 1.0727 0.2329 0.0874 0.043 Uiso 0.388(3) 1 calc PR C 2 H2SD H 1.0287 0.3041 0.1492 0.043 Uiso 0.388(3) 1 calc PR C 2 Cl3B Cl 0.8779(2) 0.2761(2) 0.11678(9) 0.0667(9) Uani 0.388(3) 1 d PD C 2 Cl4B Cl 0.9633(6) 0.4304(5) 0.0665(3) 0.0464(11) Uani 0.388(3) 1 d PD C 2 C3SA C 0.7692(7) 0.2017(7) 0.2419(3) 0.0315(11) Uani 0.569(3) 1 d P D 1 H3SA H 0.8554 0.1716 0.2313 0.038 Uiso 0.569(3) 1 calc PR D 1 H3SB H 0.7447 0.1451 0.2283 0.038 Uiso 0.569(3) 1 calc PR D 1 Cl5A Cl 0.7386(2) 0.2141(2) 0.32094(10) 0.0422(4) Uani 0.569(3) 1 d P D 1 Cl6A Cl 0.69532(12) 0.33548(8) 0.20368(7) 0.0524(5) Uani 0.569(3) 1 d P D 1 C3SB C 0.7596(10) 0.2047(11) 0.2611(4) 0.0369(19) Uani 0.431(3) 1 d P D 2 H3SC H 0.7699 0.1285 0.2484 0.044 Uiso 0.431(3) 1 calc PR D 2 H3SD H 0.8317 0.2132 0.2461 0.044 Uiso 0.431(3) 1 calc PR D 2 Cl6B Cl 0.63713(18) 0.3156(2) 0.22965(9) 0.0885(11) Uani 0.431(3) 1 d P D 2 Cl5B Cl 0.7410(3) 0.2094(3) 0.34018(12) 0.0402(5) Uani 0.431(3) 1 d P D 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 Fe1 0.01654(8) 0.01357(8) 0.01278(8) -0.00071(6) -0.00207(6) -0.00687(6) N1 0.0162(4) 0.0144(4) 0.0137(4) -0.0014(3) -0.0013(3) -0.0064(4) N2 0.0176(4) 0.0143(4) 0.0122(4) -0.0003(3) -0.0013(3) -0.0073(4) N3 0.0178(4) 0.0141(4) 0.0143(4) -0.0011(3) -0.0014(3) -0.0080(4) N4 0.0174(4) 0.0153(4) 0.0139(4) -0.0010(3) -0.0028(3) -0.0074(4) C(A1 0.0166(5) 0.0159(5) 0.0137(5) -0.0019(4) -0.0014(4) -0.0058(4) C(A2 0.0156(5) 0.0164(5) 0.0136(5) 0.0000(4) -0.0012(4) -0.0073(4) C(A3 0.0174(5) 0.0142(5) 0.0152(5) -0.0010(4) -0.0014(4) -0.0078(4) C(A4 0.0168(5) 0.0150(5) 0.0151(5) -0.0026(4) -0.0011(4) -0.0078(4) C(A5 0.0196(5) 0.0165(5) 0.0128(5) -0.0003(4) -0.0019(4) -0.0087(4) C(A6 0.0189(5) 0.0156(5) 0.0131(5) 0.0006(4) -0.0010(4) -0.0082(4) C(A7 0.0189(5) 0.0150(5) 0.0169(5) -0.0018(4) -0.0016(4) -0.0083(4) C(A8 0.0169(5) 0.0157(5) 0.0167(5) -0.0038(4) -0.0021(4) -0.0062(4) C(B1 0.0232(6) 0.0196(5) 0.0129(5) -0.0014(4) -0.0009(4) -0.0091(5) C(B2 0.0218(5) 0.0188(5) 0.0137(5) 0.0007(4) -0.0015(4) -0.0093(4) C(B3 0.0235(6) 0.0155(5) 0.0170(5) -0.0004(4) -0.0029(4) -0.0103(4) C(B4 0.0227(6) 0.0158(5) 0.0166(5) -0.0023(4) -0.0022(4) -0.0100(4) C(B5 0.0319(7) 0.0197(6) 0.0131(5) -0.0003(4) -0.0017(5) -0.0133(5) C(B6 0.0301(6) 0.0194(6) 0.0150(5) 0.0000(4) -0.0009(5) -0.0128(5) C(B7 0.0302(6) 0.0189(6) 0.0194(6) -0.0030(4) -0.0011(5) -0.0146(5) C(B8 0.0283(6) 0.0196(6) 0.0189(6) -0.0041(4) -0.0016(5) -0.0135(5) C(M1 0.0169(5) 0.0156(5) 0.0144(5) 0.0007(4) -0.0018(4) -0.0080(4) C(M2 0.0181(5) 0.0160(5) 0.0141(5) -0.0024(4) -0.0014(4) -0.0080(4) C(M3 0.0179(5) 0.0149(5) 0.0154(5) -0.0005(4) -0.0008(4) -0.0076(4) C(M4 0.0160(5) 0.0156(5) 0.0160(5) -0.0040(4) -0.0018(4) -0.0054(4) C11 0.0242(6) 0.0166(5) 0.0154(5) 0.0020(4) -0.0052(4) -0.0114(5) C12 0.0313(7) 0.0280(7) 0.0222(6) 0.0060(5) -0.0056(5) -0.0197(6) C13 0.0508(10) 0.0371(8) 0.0273(7) 0.0140(6) -0.0124(7) -0.0327(8) C14 0.0574(11) 0.0232(7) 0.0348(8) 0.0128(6) -0.0228(8) -0.0240(7) C15 0.0419(8) 0.0166(6) 0.0330(8) 0.0022(5) -0.0155(6) -0.0089(6) C16 0.0283(6) 0.0174(6) 0.0218(6) -0.0001(5) -0.0061(5) -0.0079(5) C21 0.0236(6) 0.0175(5) 0.0134(5) -0.0007(4) -0.0027(4) -0.0116(4) C22 0.0270(7) 0.0469(9) 0.0206(6) -0.0050(6) -0.0023(5) -0.0217(7) C23 0.0392(9) 0.0600(11) 0.0251(7) -0.0065(7) -0.0087(6) -0.0314(9) C24 0.0483(9) 0.0317(7) 0.0167(6) -0.0021(5) -0.0067(6) -0.0253(7) C25 0.0373(8) 0.0229(6) 0.0179(6) -0.0065(5) 0.0006(5) -0.0133(6) C26 0.0255(6) 0.0230(6) 0.0192(6) -0.0062(5) -0.0013(5) -0.0100(5) C31 0.0244(6) 0.0157(5) 0.0158(5) -0.0025(4) 0.0010(4) -0.0097(4) C32 0.0328(7) 0.0199(6) 0.0243(6) 0.0019(5) -0.0051(5) -0.0114(5) C33 0.0531(10) 0.0205(6) 0.0234(7) 0.0031(5) -0.0043(6) -0.0145(7) C34 0.0611(11) 0.0246(7) 0.0230(7) -0.0050(5) 0.0106(7) -0.0258(7) C35 0.0406(8) 0.0304(7) 0.0326(8) -0.0098(6) 0.0124(6) -0.0249(7) C36 0.0269(6) 0.0221(6) 0.0259(6) -0.0054(5) 0.0037(5) -0.0142(5) C41 0.0210(5) 0.0167(5) 0.0144(5) -0.0023(4) -0.0019(4) -0.0086(4) C42 0.0235(6) 0.0187(6) 0.0182(5) -0.0034(4) -0.0022(4) -0.0072(5) C43 0.0315(7) 0.0225(6) 0.0204(6) -0.0078(5) 0.0032(5) -0.0117(5) C44 0.0396(8) 0.0313(7) 0.0171(6) -0.0066(5) -0.0002(5) -0.0225(6) C45 0.0331(7) 0.0353(8) 0.0242(7) -0.0038(6) -0.0105(6) -0.0167(6) C46 0.0237(6) 0.0264(6) 0.0247(6) -0.0059(5) -0.0070(5) -0.0073(5) Cl1 0.01674(13) 0.02641(15) 0.03232(17) 0.00272(13) -0.00255(11) -0.00935(12) Na1 0.0184(2) 0.0204(2) 0.0208(3) 0.0014(2) 0.00027(19) -0.0064(2) N5 0.0230(5) 0.0241(6) 0.0309(6) 0.0052(5) -0.0067(5) -0.0106(5) N6 0.0270(6) 0.0271(6) 0.0247(6) 0.0052(5) -0.0065(5) -0.0105(5) O1 0.0262(5) 0.0262(5) 0.0289(5) -0.0018(4) 0.0062(4) -0.0116(4) O2 0.0309(6) 0.0364(6) 0.0330(6) -0.0057(5) 0.0073(4) -0.0195(5) O3 0.0267(5) 0.0208(5) 0.0323(6) 0.0044(4) -0.0032(4) -0.0079(4) O4 0.0332(6) 0.0291(5) 0.0263(5) 0.0018(4) -0.0061(4) -0.0139(5) O5 0.0229(5) 0.0313(5) 0.0238(5) -0.0055(4) 0.0020(4) -0.0130(4) O6 0.0172(4) 0.0288(5) 0.0361(6) 0.0008(4) -0.0041(4) -0.0084(4) C1C 0.0296(7) 0.0273(7) 0.0392(8) 0.0012(6) -0.0107(6) -0.0148(6) C2C 0.0217(6) 0.0269(7) 0.0510(10) 0.0005(7) -0.0005(6) -0.0128(6) C3C 0.0558(11) 0.0388(9) 0.0348(9) -0.0080(7) 0.0181(8) -0.0323(9) C4C 0.0383(9) 0.0490(11) 0.0542(11) -0.0243(9) 0.0239(8) -0.0297(9) C5C 0.0402(9) 0.0351(8) 0.0267(7) 0.0018(6) 0.0089(6) -0.0139(7) C6C 0.0405(8) 0.0333(8) 0.0203(6) 0.0005(6) -0.0049(6) -0.0132(7) C7C 0.0259(7) 0.0270(7) 0.0476(10) 0.0097(7) -0.0157(7) -0.0106(6) C8C 0.0282(7) 0.0237(7) 0.0394(8) 0.0102(6) -0.0121(6) -0.0092(6) C9C 0.0356(8) 0.0195(6) 0.0394(9) -0.0006(6) -0.0036(7) -0.0076(6) C10C 0.0410(9) 0.0290(7) 0.0340(8) 0.0105(6) -0.0103(7) -0.0206(7) C11C 0.0388(8) 0.0327(8) 0.0293(7) 0.0026(6) -0.0091(6) -0.0199(7) C12C 0.0337(8) 0.0359(8) 0.0358(8) 0.0067(7) -0.0141(6) -0.0183(7) C13C 0.0367(8) 0.0392(8) 0.0233(7) 0.0047(6) -0.0071(6) -0.0183(7) C14C 0.0313(7) 0.0401(8) 0.0219(6) -0.0070(6) 0.0018(5) -0.0169(7) C15C 0.0185(6) 0.0381(8) 0.0331(8) -0.0090(6) 0.0048(5) -0.0135(6) C16C 0.0207(6) 0.0265(7) 0.0423(9) -0.0074(6) -0.0022(6) -0.0062(5) C17C 0.0210(6) 0.0300(7) 0.0368(8) 0.0074(6) -0.0092(6) -0.0080(5) C18C 0.0296(7) 0.0320(8) 0.0296(7) 0.0102(6) -0.0102(6) -0.0097(6) C1S 0.0434(10) 0.0504(11) 0.0483(11) -0.0217(9) 0.0105(8) -0.0244(9) Cl1A 0.0694(9) 0.0678(13) 0.0392(8) -0.0096(7) 0.0156(6) -0.0406(10) Cl2A 0.0907(8) 0.0619(7) 0.0863(11) -0.0335(7) 0.0087(8) -0.0507(7) Cl1B 0.0694(9) 0.0678(13) 0.0392(8) -0.0096(7) 0.0156(6) -0.0406(10) Cl2B 0.0907(8) 0.0619(7) 0.0863(11) -0.0335(7) 0.0087(8) -0.0507(7) C2SA 0.029(2) 0.0234(19) 0.037(2) 0.0010(16) -0.0113(18) -0.0140(18) Cl3A 0.0541(8) 0.0431(12) 0.0412(12) 0.0123(9) -0.0159(10) -0.0305(9) Cl4A 0.0919(10) 0.0469(6) 0.0726(7) -0.0020(5) -0.0237(7) -0.0493(7) C2SB 0.032(4) 0.032(4) 0.041(5) 0.011(4) -0.008(3) -0.013(3) Cl3B 0.0796(15) 0.1005(18) 0.0634(11) 0.0335(12) -0.0391(11) -0.0759(16) Cl4B 0.076(2) 0.0251(11) 0.0338(11) 0.0017(7) -0.0026(11) -0.0198(11) C3SA 0.029(2) 0.0280(17) 0.040(3) -0.001(2) -0.006(2) -0.0144(14) Cl5A 0.0429(6) 0.0422(7) 0.0485(10) -0.0106(8) -0.0030(8) -0.0238(5) Cl6A 0.0506(7) 0.0368(5) 0.0732(8) 0.0113(4) -0.0350(7) -0.0175(4) C3SB 0.024(3) 0.041(3) 0.044(5) 0.002(4) -0.007(3) -0.013(2) Cl6B 0.0407(10) 0.1172(17) 0.0574(10) 0.0011(10) -0.0243(8) 0.0131(10) Cl5B 0.0408(7) 0.0317(6) 0.0489(13) -0.0026(10) -0.0123(11) -0.0145(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 Fe1 N1 2.1088(11) . ? Fe1 N3 2.1091(11) . ? Fe1 N4 2.1207(11) . ? Fe1 N2 2.1257(11) . ? Fe1 Cl1 2.3400(5) . ? N1 C(A2 1.3725(16) . ? N1 C(A1 1.3739(15) . ? N2 C(A3 1.3734(15) . ? N2 C(A4 1.3773(15) . ? N3 C(A5 1.3713(15) . ? N3 C(A6 1.3765(15) . ? N4 C(A7 1.3743(16) . ? N4 C(A8 1.3749(15) . ? C(A1 C(M4 1.4069(17) . ? C(A1 C(B1 1.4436(17) . ? C(A2 C(M1 1.4095(17) . ? C(A2 C(B2 1.4495(17) . ? C(A3 C(M1 1.4069(17) . ? C(A3 C(B3 1.4515(17) . ? C(A4 C(M2 1.4009(17) . ? C(A4 C(B4 1.4438(17) . ? C(A5 C(M2 1.4022(17) . ? C(A5 C(B5 1.4454(17) . ? C(A6 C(M3 1.4076(17) . ? C(A6 C(B6 1.4473(17) . ? C(A7 C(M3 1.4056(17) . ? C(A7 C(B7 1.4469(17) . ? C(A8 C(M4 1.4028(18) . ? C(A8 C(B8 1.4508(18) . ? C(B1 C(B2 1.3629(18) . ? C(B1 H(B1 0.9500 . ? C(B2 H(B2 0.9500 . ? C(B3 C(B4 1.3622(17) . ? C(B3 H(B3 0.9500 . ? C(B4 H(B4 0.9500 . ? C(B5 C(B6 1.3616(18) . ? C(B5 H(B5 0.9500 . ? C(B6 H(B6 0.9500 . ? C(B7 C(B8 1.3579(19) . ? C(B7 H(B7 0.9500 . ? C(B8 H(B8 0.9500 . ? C(M1 C11 1.4932(17) . ? C(M2 C21 1.4992(17) . ? C(M3 C31 1.4966(17) . ? C(M4 C41 1.4975(17) . ? C11 C16 1.3979(19) . ? C11 C12 1.3997(19) . ? C12 C13 1.396(2) . ? C12 H12 0.9500 . ? C13 C14 1.384(3) . ? C13 H13 0.9500 . ? C14 C15 1.392(3) . ? C14 H14 0.9500 . ? C15 C16 1.394(2) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C21 C22 1.3896(19) . ? C21 C26 1.3912(19) . ? C22 C23 1.395(2) . ? C22 H22 0.9500 . ? C23 C24 1.382(3) . ? C23 H23 0.9500 . ? C24 C25 1.381(2) . ? C24 H24 0.9500 . ? C25 C26 1.3945(18) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C32 1.395(2) . ? C31 C36 1.3974(19) . ? C32 C33 1.397(2) . ? C32 H32 0.9500 . ? C33 C34 1.382(3) . ? C33 H33 0.9500 . ? C34 C35 1.378(3) . ? C34 H34 0.9500 . ? C35 C36 1.394(2) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C41 C42 1.3925(18) . ? C41 C46 1.3943(18) . ? C42 C43 1.3906(18) . ? C42 H42 0.9500 . ? C43 C44 1.384(2) . ? C43 H43 0.9500 . ? C44 C45 1.384(2) . ? C44 H44 0.9500 . ? C45 C46 1.395(2) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? Na1 O5 2.4410(12) . ? Na1 O3 2.4420(12) . ? Na1 O2 2.4997(13) . ? Na1 O1 2.5822(13) . ? Na1 O6 2.6057(13) . ? Na1 N6 2.6999(15) . ? Na1 O4 2.7025(14) . ? Na1 N5 2.7537(15) . ? N5 C7C 1.466(2) . ? N5 C1C 1.468(2) . ? N5 C13C 1.473(2) . ? N6 C6C 1.469(2) . ? N6 C18C 1.470(2) . ? N6 C12C 1.471(2) . ? O1 C3C 1.424(2) . ? O1 C2C 1.433(2) . ? O2 C5C 1.421(2) . ? O2 C4C 1.435(2) . ? O3 C8C 1.425(2) . ? O3 C9C 1.430(2) . ? O4 C11C 1.424(2) . ? O4 C10C 1.433(2) . ? O5 C14C 1.4223(19) . ? O5 C15C 1.4284(19) . ? O6 C17C 1.4318(19) . ? O6 C16C 1.434(2) . ? C1C C2C 1.503(3) . ? C1C H1A 0.9900 . ? C1C H1B 0.9900 . ? C2C H2A 0.9900 . ? C2C H2B 0.9900 . ? C3C C4C 1.517(3) . ? C3C H3A 0.9900 . ? C3C H3B 0.9900 . ? C4C H4A 0.9900 . ? C4C H4B 0.9900 . ? C5C C6C 1.514(3) . ? C5C H5A 0.9900 . ? C5C H5B 0.9900 . ? C6C H6A 0.9900 . ? C6C H6B 0.9900 . ? C7C C8C 1.511(2) . ? C7C H7A 0.9900 . ? C7C H7B 0.9900 . ? C8C H8A 0.9900 . ? C8C H8B 0.9900 . ? C9C C10C 1.511(3) . ? C9C H9A 0.9900 . ? C9C H9B 0.9900 . ? C10C H10A 0.9900 . ? C10C H10B 0.9900 . ? C11C C12C 1.513(2) . ? C11C H11A 0.9900 . ? C11C H11B 0.9900 . ? C12C H12A 0.9900 . ? C12C H12B 0.9900 . ? C13C C14C 1.505(2) . ? C13C H13A 0.9900 . ? C13C H13B 0.9900 . ? C14C H14A 0.9900 . ? C14C H14B 0.9900 . ? C15C C16C 1.506(3) . ? C15C H15A 0.9900 . ? C15C H15B 0.9900 . ? C16C H16A 0.9900 . ? C16C H16B 0.9900 . ? C17C C18C 1.505(3) . ? C17C H17A 0.9900 . ? C17C H17B 0.9900 . ? C18C H18A 0.9900 . ? C18C H18B 0.9900 . ? C1S Cl2A 1.711(2) . ? C1S Cl1B 1.727(6) . ? C1S Cl1A 1.812(3) . ? C1S Cl2B 1.889(4) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? C2SA Cl4A 1.746(6) . ? C2SA Cl3A 1.776(6) . ? C2SA H2SA 0.9900 . ? C2SA H2SB 0.9900 . ? C2SB Cl3B 1.756(9) . ? C2SB Cl4B 1.784(8) . ? C2SB H2SC 0.9900 . ? C2SB H2SD 0.9900 . ? C3SA Cl6A 1.759(8) . ? C3SA Cl5A 1.762(6) . ? C3SA H3SA 0.9900 . ? C3SA H3SB 0.9900 . ? C3SB Cl5B 1.750(8) . ? C3SB Cl6B 1.751(12) . ? C3SB H3SC 0.9900 . ? C3SB H3SD 0.9900 . ? 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 N1 Fe1 N3 151.13(4) . . ? N1 Fe1 N4 86.75(4) . . ? N3 Fe1 N4 85.58(4) . . ? N1 Fe1 N2 85.42(4) . . ? N3 Fe1 N2 86.18(4) . . ? N4 Fe1 N2 147.34(4) . . ? N1 Fe1 Cl1 105.00(3) . . ? N3 Fe1 Cl1 103.86(3) . . ? N4 Fe1 Cl1 106.53(3) . . ? N2 Fe1 Cl1 106.13(3) . . ? C(A2 N1 C(A1 106.38(10) . . ? C(A2 N1 Fe1 127.61(8) . . ? C(A1 N1 Fe1 124.76(8) . . ? C(A3 N2 C(A4 106.19(10) . . ? C(A3 N2 Fe1 127.53(8) . . ? C(A4 N2 Fe1 124.72(8) . . ? C(A5 N3 C(A6 106.23(10) . . ? C(A5 N3 Fe1 125.12(8) . . ? C(A6 N3 Fe1 127.79(8) . . ? C(A7 N4 C(A8 106.28(10) . . ? C(A7 N4 Fe1 127.85(8) . . ? C(A8 N4 Fe1 125.46(8) . . ? N1 C(A1 C(M4 125.67(11) . . ? N1 C(A1 C(B1 109.93(11) . . ? C(M4 C(A1 C(B1 124.12(11) . . ? N1 C(A2 C(M1 125.41(11) . . ? N1 C(A2 C(B2 110.04(10) . . ? C(M1 C(A2 C(B2 124.41(11) . . ? N2 C(A3 C(M1 125.71(11) . . ? N2 C(A3 C(B3 109.95(10) . . ? C(M1 C(A3 C(B3 124.29(11) . . ? N2 C(A4 C(M2 125.38(11) . . ? N2 C(A4 C(B4 110.22(11) . . ? C(M2 C(A4 C(B4 124.29(11) . . ? N3 C(A5 C(M2 126.12(11) . . ? N3 C(A5 C(B5 110.16(11) . . ? C(M2 C(A5 C(B5 123.63(11) . . ? N3 C(A6 C(M3 125.26(11) . . ? N3 C(A6 C(B6 110.00(11) . . ? C(M3 C(A6 C(B6 124.63(11) . . ? N4 C(A7 C(M3 125.58(11) . . ? N4 C(A7 C(B7 110.03(11) . . ? C(M3 C(A7 C(B7 124.39(12) . . ? N4 C(A8 C(M4 125.81(11) . . ? N4 C(A8 C(B8 109.90(11) . . ? C(M4 C(A8 C(B8 124.22(11) . . ? C(B2 C(B1 C(A1 107.07(11) . . ? C(B2 C(B1 H(B1 126.5 . . ? C(A1 C(B1 H(B1 126.5 . . ? C(B1 C(B2 C(A2 106.51(11) . . ? C(B1 C(B2 H(B2 126.7 . . ? C(A2 C(B2 H(B2 126.7 . . ? C(B4 C(B3 C(A3 106.82(11) . . ? C(B4 C(B3 H(B3 126.6 . . ? C(A3 C(B3 H(B3 126.6 . . ? C(B3 C(B4 C(A4 106.80(11) . . ? C(B3 C(B4 H(B4 126.6 . . ? C(A4 C(B4 H(B4 126.6 . . ? C(B6 C(B5 C(A5 106.87(11) . . ? C(B6 C(B5 H(B5 126.6 . . ? C(A5 C(B5 H(B5 126.6 . . ? C(B5 C(B6 C(A6 106.73(11) . . ? C(B5 C(B6 H(B6 126.6 . . ? C(A6 C(B6 H(B6 126.6 . . ? C(B8 C(B7 C(A7 106.95(12) . . ? C(B8 C(B7 H(B7 126.5 . . ? C(A7 C(B7 H(B7 126.5 . . ? C(B7 C(B8 C(A8 106.82(11) . . ? C(B7 C(B8 H(B8 126.6 . . ? C(A8 C(B8 H(B8 126.6 . . ? C(A3 C(M1 C(A2 124.60(11) . . ? C(A3 C(M1 C11 117.46(11) . . ? C(A2 C(M1 C11 117.80(11) . . ? C(A4 C(M2 C(A5 125.22(11) . . ? C(A4 C(M2 C21 119.04(11) . . ? C(A5 C(M2 C21 115.71(11) . . ? C(A7 C(M3 C(A6 124.92(11) . . ? C(A7 C(M3 C31 118.63(11) . . ? C(A6 C(M3 C31 116.19(11) . . ? C(A8 C(M4 C(A1 125.34(11) . . ? C(A8 C(M4 C41 116.64(11) . . ? C(A1 C(M4 C41 117.98(11) . . ? C16 C11 C12 118.69(12) . . ? C16 C11 C(M1 119.30(12) . . ? C12 C11 C(M1 122.00(12) . . ? C13 C12 C11 120.61(15) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C14 C13 C12 120.14(15) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C15 119.87(14) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C14 C15 C16 120.15(16) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 120.53(15) . . ? C15 C16 H16 119.7 . . ? C11 C16 H16 119.7 . . ? C22 C21 C26 118.46(12) . . ? C22 C21 C(M2 119.57(12) . . ? C26 C21 C(M2 121.82(12) . . ? C21 C22 C23 120.65(15) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C24 C23 C22 120.39(15) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C25 C24 C23 119.44(13) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 120.28(14) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C21 C26 C25 120.78(13) . . ? C21 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C32 C31 C36 118.77(13) . . ? C32 C31 C(M3 121.63(12) . . ? C36 C31 C(M3 119.42(12) . . ? C31 C32 C33 120.07(15) . . ? C31 C32 H32 120.0 . . ? C33 C32 H32 120.0 . . ? C34 C33 C32 120.47(16) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C35 C34 C33 119.95(14) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 120.10(16) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.62(15) . . ? C35 C36 H36 119.7 . . ? C31 C36 H36 119.7 . . ? C42 C41 C46 118.41(12) . . ? C42 C41 C(M4 119.41(11) . . ? C46 C41 C(M4 122.17(12) . . ? C43 C42 C41 120.88(13) . . ? C43 C42 H42 119.6 . . ? C41 C42 H42 119.6 . . ? C44 C43 C42 120.23(13) . . ? C44 C43 H43 119.9 . . ? C42 C43 H43 119.9 . . ? C43 C44 C45 119.63(13) . . ? C43 C44 H44 120.2 . . ? C45 C44 H44 120.2 . . ? C44 C45 C46 120.17(14) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C41 C46 C45 120.66(14) . . ? C41 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? O5 Na1 O3 104.38(5) . . ? O5 Na1 O2 172.67(5) . . ? O3 Na1 O2 81.55(5) . . ? O5 Na1 O1 104.69(4) . . ? O3 Na1 O1 104.36(4) . . ? O2 Na1 O1 69.28(4) . . ? O5 Na1 O6 69.96(4) . . ? O3 Na1 O6 172.09(4) . . ? O2 Na1 O6 104.55(5) . . ? O1 Na1 O6 82.72(4) . . ? O5 Na1 N6 113.63(5) . . ? O3 Na1 N6 112.82(5) . . ? O2 Na1 N6 66.98(5) . . ? O1 Na1 N6 115.81(4) . . ? O6 Na1 N6 66.08(4) . . ? O5 Na1 O4 83.50(4) . . ? O3 Na1 O4 67.81(4) . . ? O2 Na1 O4 102.93(4) . . ? O1 Na1 O4 170.16(4) . . ? O6 Na1 O4 105.51(4) . . ? N6 Na1 O4 64.31(4) . . ? O5 Na1 N5 65.58(4) . . ? O3 Na1 N5 67.00(4) . . ? O2 Na1 N5 113.89(5) . . ? O1 Na1 N5 65.15(4) . . ? O6 Na1 N5 113.94(4) . . ? N6 Na1 N5 178.99(5) . . ? O4 Na1 N5 114.82(4) . . ? C7C N5 C1C 112.30(13) . . ? C7C N5 C13C 110.48(13) . . ? C1C N5 C13C 110.70(14) . . ? C7C N5 Na1 106.28(10) . . ? C1C N5 Na1 109.07(9) . . ? C13C N5 Na1 107.80(9) . . ? C6C N6 C18C 110.37(13) . . ? C6C N6 C12C 110.94(14) . . ? C18C N6 C12C 110.33(13) . . ? C6C N6 Na1 106.11(9) . . ? C18C N6 Na1 108.33(10) . . ? C12C N6 Na1 110.64(9) . . ? C3C O1 C2C 111.18(14) . . ? C3C O1 Na1 108.84(10) . . ? C2C O1 Na1 116.73(9) . . ? C5C O2 C4C 113.55(15) . . ? C5C O2 Na1 118.80(10) . . ? C4C O2 Na1 111.34(10) . . ? C8C O3 C9C 112.57(12) . . ? C8C O3 Na1 116.46(9) . . ? C9C O3 Na1 112.81(9) . . ? C11C O4 C10C 112.69(13) . . ? C11C O4 Na1 117.29(9) . . ? C10C O4 Na1 108.82(9) . . ? C14C O5 C15C 111.67(12) . . ? C14C O5 Na1 119.73(9) . . ? C15C O5 Na1 109.68(9) . . ? C17C O6 C16C 111.01(12) . . ? C17C O6 Na1 116.43(9) . . ? C16C O6 Na1 108.31(9) . . ? N5 C1C C2C 113.14(14) . . ? N5 C1C H1A 109.0 . . ? C2C C1C H1A 109.0 . . ? N5 C1C H1B 109.0 . . ? C2C C1C H1B 109.0 . . ? H1A C1C H1B 107.8 . . ? O1 C2C C1C 108.23(12) . . ? O1 C2C H2A 110.1 . . ? C1C C2C H2A 110.1 . . ? O1 C2C H2B 110.1 . . ? C1C C2C H2B 110.1 . . ? H2A C2C H2B 108.4 . . ? O1 C3C C4C 110.75(15) . . ? O1 C3C H3A 109.5 . . ? C4C C3C H3A 109.5 . . ? O1 C3C H3B 109.5 . . ? C4C C3C H3B 109.5 . . ? H3A C3C H3B 108.1 . . ? O2 C4C C3C 110.43(15) . . ? O2 C4C H4A 109.6 . . ? C3C C4C H4A 109.6 . . ? O2 C4C H4B 109.6 . . ? C3C C4C H4B 109.6 . . ? H4A C4C H4B 108.1 . . ? O2 C5C C6C 107.88(13) . . ? O2 C5C H5A 110.1 . . ? C6C C5C H5A 110.1 . . ? O2 C5C H5B 110.1 . . ? C6C C5C H5B 110.1 . . ? H5A C5C H5B 108.4 . . ? N6 C6C C5C 113.51(14) . . ? N6 C6C H6A 108.9 . . ? C5C C6C H6A 108.9 . . ? N6 C6C H6B 108.9 . . ? C5C C6C H6B 108.9 . . ? H6A C6C H6B 107.7 . . ? N5 C7C C8C 111.94(13) . . ? N5 C7C H7A 109.2 . . ? C8C C7C H7A 109.2 . . ? N5 C7C H7B 109.2 . . ? C8C C7C H7B 109.2 . . ? H7A C7C H7B 107.9 . . ? O3 C8C C7C 108.58(13) . . ? O3 C8C H8A 110.0 . . ? C7C C8C H8A 110.0 . . ? O3 C8C H8B 110.0 . . ? C7C C8C H8B 110.0 . . ? H8A C8C H8B 108.4 . . ? O3 C9C C10C 111.38(14) . . ? O3 C9C H9A 109.4 . . ? C10C C9C H9A 109.4 . . ? O3 C9C H9B 109.4 . . ? C10C C9C H9B 109.4 . . ? H9A C9C H9B 108.0 . . ? O4 C10C C9C 110.35(13) . . ? O4 C10C H10A 109.6 . . ? C9C C10C H10A 109.6 . . ? O4 C10C H10B 109.6 . . ? C9C C10C H10B 109.6 . . ? H10A C10C H10B 108.1 . . ? O4 C11C C12C 108.77(14) . . ? O4 C11C H11A 109.9 . . ? C12C C11C H11A 109.9 . . ? O4 C11C H11B 109.9 . . ? C12C C11C H11B 109.9 . . ? H11A C11C H11B 108.3 . . ? N6 C12C C11C 113.51(14) . . ? N6 C12C H12A 108.9 . . ? C11C C12C H12A 108.9 . . ? N6 C12C H12B 108.9 . . ? C11C C12C H12B 108.9 . . ? H12A C12C H12B 107.7 . . ? N5 C13C C14C 111.74(13) . . ? N5 C13C H13A 109.3 . . ? C14C C13C H13A 109.3 . . ? N5 C13C H13B 109.3 . . ? C14C C13C H13B 109.3 . . ? H13A C13C H13B 107.9 . . ? O5 C14C C13C 107.86(13) . . ? O5 C14C H14A 110.1 . . ? C13C C14C H14A 110.1 . . ? O5 C14C H14B 110.1 . . ? C13C C14C H14B 110.1 . . ? H14A C14C H14B 108.4 . . ? O5 C15C C16C 111.28(12) . . ? O5 C15C H15A 109.4 . . ? C16C C15C H15A 109.4 . . ? O5 C15C H15B 109.4 . . ? C16C C15C H15B 109.4 . . ? H15A C15C H15B 108.0 . . ? O6 C16C C15C 110.51(13) . . ? O6 C16C H16A 109.5 . . ? C15C C16C H16A 109.5 . . ? O6 C16C H16B 109.5 . . ? C15C C16C H16B 109.5 . . ? H16A C16C H16B 108.1 . . ? O6 C17C C18C 109.33(13) . . ? O6 C17C H17A 109.8 . . ? C18C C17C H17A 109.8 . . ? O6 C17C H17B 109.8 . . ? C18C C17C H17B 109.8 . . ? H17A C17C H17B 108.3 . . ? N6 C18C C17C 113.06(13) . . ? N6 C18C H18A 109.0 . . ? C17C C18C H18A 109.0 . . ? N6 C18C H18B 109.0 . . ? C17C C18C H18B 109.0 . . ? H18A C18C H18B 107.8 . . ? Cl2A C1S Cl1B 104.7(3) . . ? Cl2A C1S Cl1A 110.43(15) . . ? Cl1B C1S Cl2B 107.8(3) . . ? Cl1A C1S Cl2B 117.23(18) . . ? Cl2A C1S H1S1 109.6 . . ? Cl1B C1S H1S1 121.3 . . ? Cl1A C1S H1S1 109.6 . . ? Cl2B C1S H1S1 122.1 . . ? Cl2A C1S H1S2 109.6 . . ? Cl1B C1S H1S2 103.2 . . ? Cl1A C1S H1S2 109.6 . . ? Cl2B C1S H1S2 86.9 . . ? H1S1 C1S H1S2 108.1 . . ? Cl4A C2SA Cl3A 109.9(4) . . ? Cl4A C2SA H2SA 109.7 . . ? Cl3A C2SA H2SA 109.7 . . ? Cl4A C2SA H2SB 109.7 . . ? Cl3A C2SA H2SB 109.7 . . ? H2SA C2SA H2SB 108.2 . . ? Cl3B C2SB Cl4B 103.5(6) . . ? Cl3B C2SB H2SC 111.1 . . ? Cl4B C2SB H2SC 111.1 . . ? Cl3B C2SB H2SD 111.1 . . ? Cl4B C2SB H2SD 111.1 . . ? H2SC C2SB H2SD 109.0 . . ? Cl6A C3SA Cl5A 112.0(4) . . ? Cl6A C3SA H3SA 109.2 . . ? Cl5A C3SA H3SA 109.2 . . ? Cl6A C3SA H3SB 109.2 . . ? Cl5A C3SA H3SB 109.2 . . ? H3SA C3SA H3SB 107.9 . . ? Cl5B C3SB Cl6B 110.8(6) . . ? Cl5B C3SB H3SC 109.5 . . ? Cl6B C3SB H3SC 109.5 . . ? Cl5B C3SB H3SD 109.5 . . ? Cl6B C3SB H3SD 109.5 . . ? H3SC C3SB H3SD 108.1 . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 30.88 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 1.488 _refine_diff_density_min -0.870 _refine_diff_density_rms 0.073 _vrf_PLAT431_fetppclna222 ; PROBLEM: Short Inter HL..A Contact Cl6A .. Cl3B .. 2.70 Ang. RESPONSE: This is the result of close contacts between two disordered components of methlene chloride solvents. ;