data_mdd111117_nimeph _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H48 N4 Ni P4, 2(C F3 O3 S), 2(C2 H3 N)' _chemical_formula_sum 'C42 H54 F6 N6 Ni O6 P4 S2' _chemical_formula_weight 1099.62 _chemical_absolute_configuration 'AD' 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' 'F' 'F' 0.0171 0.0103 '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' 'Ni' 'Ni' 0.3393 1.1124 '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M C222(1) _symmetry_space_group_name_Hall C2c2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, y, -z+1/2' '-x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' _cell_length_a 9.599(4) _cell_length_b 19.149(9) _cell_length_c 26.346(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4843(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5201 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 25.42 _exptl_crystal_description block _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2280 _exptl_absorpt_coefficient_mu 0.695 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8735 _exptl_absorpt_correction_T_max 0.9338 _exptl_absorpt_process_details SADABS _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 APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 14015 _diffrn_reflns_av_R_equivalents 0.0404 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 25.43 _reflns_number_total 4418 _reflns_number_gt 3912 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.024(17) _refine_ls_number_reflns 4418 _refine_ls_number_parameters 306 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.1000 _refine_ls_wR_factor_gt 0.0725 _refine_ls_goodness_of_fit_ref 1.142 _refine_ls_restrained_S_all 1.142 _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 Ni1 Ni 0.0000 0.16610(3) 0.7500 0.01277(16) Uani 1 2 d S . . S1 S 0.03867(11) -0.08852(5) 0.62231(4) 0.0207(2) Uani 1 1 d . . . P1 P -0.13883(10) 0.24155(5) 0.70927(4) 0.0138(2) Uani 1 1 d . . . P2 P -0.15556(10) 0.08896(5) 0.72406(3) 0.0128(2) Uani 1 1 d . . . F1 F 0.0820(5) -0.05577(15) 0.52741(11) 0.0749(13) Uani 1 1 d . . . F2 F 0.0085(3) -0.16036(12) 0.53823(9) 0.0380(6) Uani 1 1 d . . . F3 F 0.2213(3) -0.13377(17) 0.55641(12) 0.0563(9) Uani 1 1 d . . . O1 O 0.1224(3) -0.02770(14) 0.63375(11) 0.0304(7) Uani 1 1 d . . . O2 O -0.1087(3) -0.07496(15) 0.61793(13) 0.0358(8) Uani 1 1 d . . . O3 O 0.0737(3) -0.15035(14) 0.65063(11) 0.0295(7) Uani 1 1 d . . . N1 N -0.2424(3) 0.15007(15) 0.63598(11) 0.0142(7) Uani 1 1 d . . . N2 N -0.3404(3) 0.18390(15) 0.77128(11) 0.0147(7) Uani 1 1 d . . . N3 N 0.4845(4) -0.0053(2) 0.82885(17) 0.0393(10) Uani 1 1 d . . . C1 C -0.1001(4) 0.33427(19) 0.69980(16) 0.0228(9) Uani 1 1 d . . . H1A H -0.1033 0.3585 0.7325 0.034 Uiso 1 1 calc R . . H1B H -0.1692 0.3547 0.6768 0.034 Uiso 1 1 calc R . . H1C H -0.0069 0.3392 0.6850 0.034 Uiso 1 1 calc R . . C2 C -0.1646(4) 0.21578(18) 0.64240(14) 0.0165(8) Uani 1 1 d . . . H2A H -0.2152 0.2536 0.6246 0.020 Uiso 1 1 calc R . . H2B H -0.0723 0.2108 0.6260 0.020 Uiso 1 1 calc R . . C3 C -0.1706(4) 0.08794(19) 0.65424(13) 0.0150(8) Uani 1 1 d . . . H3A H -0.0764 0.0857 0.6390 0.018 Uiso 1 1 calc R . . H3B H -0.2225 0.0458 0.6435 0.018 Uiso 1 1 calc R . . C4 C -0.1611(4) -0.00408(18) 0.73822(14) 0.0175(8) Uani 1 1 d . . . H4A H -0.0866 -0.0280 0.7197 0.026 Uiso 1 1 calc R . . H4B H -0.2515 -0.0231 0.7279 0.026 Uiso 1 1 calc R . . H4C H -0.1482 -0.0112 0.7748 0.026 Uiso 1 1 calc R . . C5 C -0.3321(4) 0.11619(17) 0.74711(16) 0.0153(8) Uani 1 1 d . . . H5A H -0.3967 0.1159 0.7178 0.018 Uiso 1 1 calc R . . H5B H -0.3656 0.0806 0.7715 0.018 Uiso 1 1 calc R . . C6 C -0.3202(4) 0.24022(19) 0.73515(14) 0.0174(8) Uani 1 1 d . . . H6A H -0.3399 0.2854 0.7520 0.021 Uiso 1 1 calc R . . H6B H -0.3870 0.2347 0.7068 0.021 Uiso 1 1 calc R . . C7 C -0.3005(4) 0.14408(18) 0.58579(14) 0.0152(8) Uani 1 1 d . . . C8 C -0.4166(4) 0.1845(2) 0.57419(15) 0.0206(9) Uani 1 1 d . . . H8 H -0.4553 0.2147 0.5991 0.025 Uiso 1 1 calc R . . C9 C -0.4757(4) 0.1806(2) 0.52618(15) 0.0231(9) Uani 1 1 d . . . H9 H -0.5550 0.2082 0.5182 0.028 Uiso 1 1 calc R . . C10 C -0.4191(4) 0.1365(2) 0.48984(15) 0.0235(10) Uani 1 1 d . . . H10 H -0.4599 0.1340 0.4570 0.028 Uiso 1 1 calc R . . C11 C -0.3043(5) 0.0963(2) 0.50103(15) 0.0251(9) Uani 1 1 d . . . H11 H -0.2662 0.0662 0.4759 0.030 Uiso 1 1 calc R . . C12 C -0.2436(4) 0.0997(2) 0.54892(15) 0.0209(9) Uani 1 1 d . . . H12 H -0.1641 0.0720 0.5566 0.025 Uiso 1 1 calc R . . C13 C -0.2790(4) 0.19123(19) 0.82012(14) 0.0147(8) Uani 1 1 d . . . C14 C -0.2256(4) 0.1345(2) 0.84710(14) 0.0163(8) Uani 1 1 d . . . H14 H -0.2215 0.0898 0.8315 0.020 Uiso 1 1 calc R . . C15 C -0.1780(4) 0.1430(2) 0.89699(15) 0.0194(8) Uani 1 1 d . . . H15 H -0.1430 0.1038 0.9151 0.023 Uiso 1 1 calc R . . C16 C -0.1813(4) 0.2074(2) 0.92011(15) 0.0224(9) Uani 1 1 d . . . H16 H -0.1492 0.2128 0.9540 0.027 Uiso 1 1 calc R . . C17 C -0.2324(4) 0.2646(2) 0.89318(15) 0.0225(9) Uani 1 1 d . . . H17 H -0.2340 0.3093 0.9088 0.027 Uiso 1 1 calc R . . C18 C -0.2803(4) 0.2574(2) 0.84436(14) 0.0184(8) Uani 1 1 d . . . H18 H -0.3146 0.2970 0.8267 0.022 Uiso 1 1 calc R . . C19 C 0.0900(5) -0.1103(2) 0.55764(17) 0.0326(11) Uani 1 1 d . . . C20 C 0.5231(5) 0.0016(2) 0.86945(19) 0.0287(10) Uani 1 1 d . . . C21 C 0.5728(5) 0.0112(2) 0.92095(18) 0.0328(11) Uani 1 1 d . . . H21A H 0.6625 -0.0126 0.9250 0.049 Uiso 1 1 calc R . . H21B H 0.5050 -0.0086 0.9448 0.049 Uiso 1 1 calc R . . H21C H 0.5844 0.0611 0.9278 0.049 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 Ni1 0.0111(3) 0.0112(3) 0.0160(3) 0.000 -0.0022(3) 0.000 S1 0.0284(6) 0.0179(5) 0.0159(5) -0.0025(4) -0.0017(4) -0.0030(4) P1 0.0138(5) 0.0115(4) 0.0160(5) 0.0004(4) -0.0021(4) 0.0005(4) P2 0.0126(5) 0.0119(4) 0.0138(5) 0.0002(4) -0.0004(4) 0.0001(4) F1 0.166(4) 0.0378(17) 0.0212(15) 0.0106(13) 0.0008(19) -0.019(2) F2 0.0525(17) 0.0321(13) 0.0294(13) -0.0114(11) -0.0057(13) -0.0029(14) F3 0.044(2) 0.067(2) 0.058(2) -0.0257(17) 0.0248(16) -0.0115(16) O1 0.0386(19) 0.0274(15) 0.0253(15) -0.0056(12) 0.0002(14) -0.0147(14) O2 0.0275(17) 0.0321(17) 0.048(2) -0.0129(15) -0.0040(15) 0.0056(14) O3 0.0325(18) 0.0259(16) 0.0301(17) 0.0112(13) -0.0080(14) -0.0040(13) N1 0.0163(17) 0.0145(16) 0.0118(16) 0.0023(13) -0.0006(13) -0.0004(12) N2 0.0162(17) 0.0153(15) 0.0126(15) -0.0016(12) -0.0014(14) -0.0002(13) N3 0.032(2) 0.035(2) 0.051(3) 0.0036(19) 0.001(2) 0.0066(19) C1 0.025(2) 0.0118(17) 0.032(2) 0.0035(18) -0.0082(18) -0.0028(17) C2 0.016(2) 0.0170(18) 0.0161(19) 0.0011(15) -0.0019(16) -0.0004(15) C3 0.017(2) 0.0154(17) 0.0129(18) -0.0003(16) 0.0009(15) 0.0012(16) C4 0.020(2) 0.0123(17) 0.020(2) 0.0009(15) -0.0003(16) -0.0014(16) C5 0.0129(19) 0.0175(17) 0.0155(18) 0.0013(17) 0.0025(17) -0.0014(14) C6 0.016(2) 0.0178(18) 0.019(2) 0.0007(15) -0.0020(15) 0.0028(15) C7 0.017(2) 0.0148(17) 0.0132(18) 0.0024(15) 0.0008(16) -0.0043(15) C8 0.024(2) 0.021(2) 0.017(2) 0.0001(16) 0.0009(17) -0.0025(17) C9 0.023(2) 0.025(2) 0.021(2) 0.0037(16) -0.0045(18) -0.0042(17) C10 0.029(3) 0.030(2) 0.012(2) 0.0055(17) -0.0039(17) -0.0103(19) C11 0.033(3) 0.028(2) 0.0148(19) -0.0043(18) 0.0037(18) -0.0085(19) C12 0.022(2) 0.021(2) 0.020(2) -0.0013(17) 0.0025(17) 0.0005(17) C13 0.0108(19) 0.0213(19) 0.0119(19) -0.0004(15) 0.0027(15) -0.0017(15) C14 0.015(2) 0.020(2) 0.0132(19) -0.0012(16) 0.0050(16) -0.0003(16) C15 0.016(2) 0.026(2) 0.016(2) 0.0040(17) 0.0028(16) 0.0033(16) C16 0.021(2) 0.035(2) 0.012(2) -0.0030(17) 0.0023(16) 0.0012(18) C17 0.024(2) 0.022(2) 0.022(2) -0.0041(18) 0.0017(18) 0.0014(17) C18 0.017(2) 0.0182(19) 0.020(2) -0.0014(17) 0.0027(17) 0.0023(16) C19 0.051(3) 0.022(2) 0.025(2) -0.0040(19) 0.002(2) -0.005(2) C20 0.025(3) 0.020(2) 0.041(3) 0.004(2) 0.009(2) 0.0095(18) C21 0.035(3) 0.025(2) 0.038(3) 0.006(2) 0.011(2) 0.005(2) _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 Ni1 P2 2.2088(12) . ? Ni1 P2 2.2089(12) 3_556 ? Ni1 P1 2.2393(11) . ? Ni1 P1 2.2393(11) 3_556 ? S1 O3 1.439(3) . ? S1 O2 1.443(3) . ? S1 O1 1.447(3) . ? S1 C19 1.822(5) . ? P1 C1 1.831(4) . ? P1 C2 1.846(4) . ? P1 C6 1.870(4) . ? P2 C4 1.821(4) . ? P2 C3 1.845(4) . ? P2 C5 1.874(4) . ? F1 C19 1.315(5) . ? F2 C19 1.339(5) . ? F3 C19 1.338(6) . ? N1 C7 1.440(5) . ? N1 C3 1.457(5) . ? N1 C2 1.473(5) . ? N2 C13 1.422(5) . ? N2 C5 1.447(4) . ? N2 C6 1.452(5) . ? N3 C20 1.140(6) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.391(5) . ? C7 C12 1.402(5) . ? C8 C9 1.388(5) . ? C8 H8 0.9500 . ? C9 C10 1.388(6) . ? C9 H9 0.9500 . ? C10 C11 1.376(6) . ? C10 H10 0.9500 . ? C11 C12 1.391(6) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.396(5) . ? C13 C18 1.419(5) . ? C14 C15 1.401(5) . ? C14 H14 0.9500 . ? C15 C16 1.376(6) . ? C15 H15 0.9500 . ? C16 C17 1.394(6) . ? C16 H16 0.9500 . ? C17 C18 1.373(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C20 C21 1.450(7) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? 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 P2 Ni1 P2 96.06(6) . 3_556 ? P2 Ni1 P1 83.16(4) . . ? P2 Ni1 P1 169.13(3) 3_556 . ? P2 Ni1 P1 169.12(3) . 3_556 ? P2 Ni1 P1 83.16(5) 3_556 3_556 ? P1 Ni1 P1 99.64(6) . 3_556 ? O3 S1 O2 114.74(19) . . ? O3 S1 O1 115.12(18) . . ? O2 S1 O1 114.60(18) . . ? O3 S1 C19 103.5(2) . . ? O2 S1 C19 103.4(2) . . ? O1 S1 C19 103.22(19) . . ? C1 P1 C2 98.99(17) . . ? C1 P1 C6 104.60(18) . . ? C2 P1 C6 102.69(17) . . ? C1 P1 Ni1 124.75(13) . . ? C2 P1 Ni1 111.37(12) . . ? C6 P1 Ni1 111.76(12) . . ? C4 P2 C3 101.05(17) . . ? C4 P2 C5 100.33(17) . . ? C3 P2 C5 104.79(18) . . ? C4 P2 Ni1 127.64(13) . . ? C3 P2 Ni1 111.61(12) . . ? C5 P2 Ni1 108.96(12) . . ? C7 N1 C3 114.9(3) . . ? C7 N1 C2 111.7(3) . . ? C3 N1 C2 114.8(3) . . ? C13 N2 C5 117.6(3) . . ? C13 N2 C6 117.7(3) . . ? C5 N2 C6 111.7(3) . . ? P1 C1 H1A 109.5 . . ? P1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? P1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 P1 113.9(2) . . ? N1 C2 H2A 108.8 . . ? P1 C2 H2A 108.8 . . ? N1 C2 H2B 108.8 . . ? P1 C2 H2B 108.8 . . ? H2A C2 H2B 107.7 . . ? N1 C3 P2 111.0(2) . . ? N1 C3 H3A 109.4 . . ? P2 C3 H3A 109.4 . . ? N1 C3 H3B 109.4 . . ? P2 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? P2 C4 H4A 109.5 . . ? P2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? P2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N2 C5 P2 116.2(2) . . ? N2 C5 H5A 108.2 . . ? P2 C5 H5A 108.2 . . ? N2 C5 H5B 108.2 . . ? P2 C5 H5B 108.2 . . ? H5A C5 H5B 107.4 . . ? N2 C6 P1 111.9(2) . . ? N2 C6 H6A 109.2 . . ? P1 C6 H6A 109.2 . . ? N2 C6 H6B 109.2 . . ? P1 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? C8 C7 C12 119.9(3) . . ? C8 C7 N1 117.9(3) . . ? C12 C7 N1 122.2(3) . . ? C9 C8 C7 119.9(4) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C10 C9 C8 120.1(4) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C11 C10 C9 120.4(4) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C10 C11 C12 120.3(4) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C11 C12 C7 119.5(4) . . ? C11 C12 H12 120.2 . . ? C7 C12 H12 120.2 . . ? C14 C13 C18 118.0(3) . . ? C14 C13 N2 122.4(3) . . ? C18 C13 N2 119.5(3) . . ? C13 C14 C15 120.4(4) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C16 C15 C14 120.8(4) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C15 C16 C17 119.1(4) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C18 C17 C16 121.0(4) . . ? C18 C17 H17 119.5 . . ? C16 C17 H17 119.5 . . ? C17 C18 C13 120.6(4) . . ? C17 C18 H18 119.7 . . ? C13 C18 H18 119.7 . . ? F1 C19 F3 107.9(4) . . ? F1 C19 F2 107.6(4) . . ? F3 C19 F2 107.4(4) . . ? F1 C19 S1 111.7(3) . . ? F3 C19 S1 110.7(3) . . ? F2 C19 S1 111.3(3) . . ? N3 C20 C21 179.4(5) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.479 _refine_diff_density_min -0.369 _refine_diff_density_rms 0.145 #===END