data_scaled_a _publ_contact_author_name 'Hosea Nelson' _publ_contact_author_address ;Department of Chemistry and Biochemistry University of California, Los Angeles ; _publ_contact_author_email hosea@chem.ucla.edu loop_ _publ_author_name _publ_author_address 'Nelson, Hosea M.' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Asay, Matthew' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Jones, Chris' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Kim, Lee Joon' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Saha, Ambarneil' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Rodriguez, Jose' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Cascio, Duilio' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Fulton, Tyler' ;Department of Chemistry California Institute of Technology ; 'Stoltz, Brian' ;Department of Chemistry California Institute of Technology ; 'Jack F. Kleinsasser' ;Department of Chemistry University of California, Riverside ; 'Kevin R. Berkly' ;Department of Chemistry University of California, Riverside ; 'Matthew P. Conley' ;Department of Chemistry University of California, Riverside ; 'Vincent Lavallo' ;Department of Chemistry University of California, Riverside ; _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic '[1,1?-Bis(diphenylphosphino)ferrocene]dichloronickel(II)' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C136 H112 Cl8 Fe4 Ni4 P8' _chemical_formula_weight 2736.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0000 0.0000 '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' 'P' 'P' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall 'P 2c -2n' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_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 19.760(4) _cell_length_b 10.100(2) _cell_length_c 14.580(3) _cell_angle_alpha 90.00(3) _cell_angle_beta 90.00(3) _cell_angle_gamma 90.00(3) _cell_volume 2909.8(10) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2598 _cell_measurement_theta_min 0.074 _cell_measurement_theta_max 0.564 _exptl_crystal_description 'nano crystals' _exptl_crystal_colour orange _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.562 _exptl_crystal_F_000 538 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.001 _exptl_crystal_size_mid 0.0007 _exptl_crystal_size_min 0.0005 _exptl_absorpt_coefficient_mu 0.000 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.0 _exptl_absorpt_correction_T_max 0.0 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.01969 _diffrn_radiation_type '300 KeV electrons' _diffrn_source 'electron microscope FEG' _diffrn_measurement_device_type 'Technai F-30' _diffrn_measurement_method 'continuous rotation' _diffrn_detector_area_resol_mean 32 _diffrn_reflns_number 18929 _diffrn_reflns_av_unetI/netI 0.1388 _diffrn_reflns_av_R_equivalents 0.1933 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 0.074 _diffrn_reflns_theta_max 0.564 _diffrn_reflns_theta_full 0.564 _diffrn_measured_fraction_theta_max 0.863 _diffrn_measured_fraction_theta_full 0.863 _diffrn_reflns_Laue_measured_fraction_max 0.863 _diffrn_reflns_Laue_measured_fraction_full 0.863 _diffrn_reflns_point_group_measured_fraction_max 0.855 _diffrn_reflns_point_group_measured_fraction_full 0.855 _reflns_number_total 2598 _reflns_number_gt 2361 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.884 _reflns_Friedel_fraction_max 0.845 _reflns_Friedel_fraction_full 0.845 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection TVIPS _computing_cell_refinement 'XSCALE XDS' _computing_data_reduction XDSCONV _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ShelxLe _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] 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 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 2154(25) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; All f" are zero, so absolute structure could not be determined ; _refine_ls_abs_structure_Flack . _chemical_absolute_configuration . _refine_ls_number_reflns 2598 _refine_ls_number_parameters 362 _refine_ls_number_restraints 479 _refine_ls_R_factor_all 0.1239 _refine_ls_R_factor_gt 0.1125 _refine_ls_wR_factor_ref 0.2740 _refine_ls_wR_factor_gt 0.2599 _refine_ls_goodness_of_fit_ref 1.583 _refine_ls_restrained_S_all 1.468 _refine_ls_shift/su_max 0.007 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.3957(4) 0.3181(5) 0.4123(4) 0.067(2) Uani 1 1 d . . . . . Fe1 Fe 0.3618(4) 0.4564(6) 0.6696(4) 0.061(2) Uani 1 1 d . . . . . Cl1 Cl 0.3590(8) 0.2235(9) 0.2880(6) 0.095(4) Uani 1 1 d . . . . . P1 P 0.3777(7) 0.1786(7) 0.5326(6) 0.059(3) Uani 1 1 d . . . . . Cl2 Cl 0.4979(8) 0.3981(9) 0.4396(9) 0.103(4) Uani 1 1 d . . . . . P2 P 0.3240(7) 0.4939(8) 0.4458(6) 0.065(3) Uani 1 1 d . . . . . C1 C 0.3797(10) 0.2644(15) 0.6392(12) 0.065(5) Uani 1 1 d D . . . . C2 C 0.4387(13) 0.3199(16) 0.6778(11) 0.076(5) Uani 1 1 d D . . . . H2 H 0.480828 0.325955 0.649670 0.091 Uiso 1 1 calc R U . . . C3 C 0.4226(16) 0.3635(17) 0.7651(12) 0.090(6) Uani 1 1 d D . . . . H3 H 0.452456 0.401690 0.806757 0.108 Uiso 1 1 calc R U . . . C4 C 0.3522(15) 0.3398(18) 0.7803(12) 0.088(7) Uani 1 1 d D . . . . H4 H 0.327125 0.364770 0.831401 0.106 Uiso 1 1 calc R U . . . C5 C 0.3289(12) 0.2730(16) 0.7046(10) 0.069(5) Uani 1 1 d D . . . . H5 H 0.285541 0.238560 0.698216 0.083 Uiso 1 1 calc R U . . . C6 C 0.3342(11) 0.5660(16) 0.5550(12) 0.067(5) Uani 1 1 d D . . . . C7 C 0.3947(13) 0.6068(15) 0.5888(11) 0.074(5) Uani 1 1 d D . . . . H7 H 0.434874 0.607651 0.555524 0.088 Uiso 1 1 calc R U . . . C8 C 0.3887(16) 0.6471(16) 0.6798(12) 0.083(6) Uani 1 1 d D . . . . H8 H 0.423365 0.675714 0.718216 0.100 Uiso 1 1 calc R U . . . C9 C 0.3257(16) 0.6369(17) 0.6999(14) 0.089(7) Uani 1 1 d D . . . . H9 H 0.306370 0.661592 0.755534 0.107 Uiso 1 1 calc R U . . . C10 C 0.2904(14) 0.5828(17) 0.6256(12) 0.082(5) Uani 1 1 d D . . . . H10 H 0.244598 0.561887 0.624714 0.099 Uiso 1 1 calc R U . . . C11 C 0.4399(15) 0.0513(17) 0.5377(11) 0.085(7) Uani 1 1 d D . . . . C12 C 0.4508(16) -0.0263(17) 0.4633(15) 0.117(11) Uani 1 1 d D . . . . H12 H 0.427581 -0.007498 0.409336 0.140 Uiso 1 1 calc R U . . . C13 C 0.4940(16) -0.130(2) 0.464(3) 0.129(10) Uani 1 1 d D . . . . H13 H 0.500866 -0.179268 0.411405 0.154 Uiso 1 1 calc R U . . . C14 C 0.526(2) -0.161(2) 0.539(2) 0.140(13) Uani 1 1 d D . . . . H14 H 0.553838 -0.235628 0.540991 0.168 Uiso 1 1 calc R U . . . C15 C 0.5188(19) -0.088(3) 0.612(3) 0.136(12) Uani 1 1 d D . . . . H15 H 0.543974 -0.107098 0.664063 0.163 Uiso 1 1 calc R U . . . C16 C 0.4746(15) 0.0183(18) 0.6133(17) 0.098(9) Uani 1 1 d D . . . . H16 H 0.468869 0.066919 0.666926 0.117 Uiso 1 1 calc R U . . . C17 C 0.2997(12) 0.0840(14) 0.5329(11) 0.067(5) Uani 1 1 d D . . . . C18 C 0.2907(13) -0.0126(15) 0.5985(11) 0.075(6) Uani 1 1 d D . . . . H18 H 0.325404 -0.029627 0.639955 0.090 Uiso 1 1 calc R U . . . C19 C 0.2318(15) -0.0844(18) 0.6043(15) 0.096(7) Uani 1 1 d D . . . . H19 H 0.225875 -0.153233 0.645881 0.116 Uiso 1 1 calc R U . . . C20 C 0.1816(17) -0.0453(18) 0.5426(15) 0.097(7) Uani 1 1 d D . . . . H20 H 0.139043 -0.083631 0.548728 0.116 Uiso 1 1 calc R U . . . C21 C 0.1903(14) 0.0460(18) 0.4730(14) 0.083(6) Uani 1 1 d D . . . . H21 H 0.157259 0.058819 0.428481 0.100 Uiso 1 1 calc R U . . . C22 C 0.2485(13) 0.1161(16) 0.4721(12) 0.069(5) Uani 1 1 d D . . . . H22 H 0.254141 0.185470 0.430861 0.083 Uiso 1 1 calc R U . . . C23 C 0.2400(13) 0.4590(12) 0.4325(9) 0.063(4) Uani 1 1 d D . . . . C24 C 0.1995(14) 0.3953(15) 0.4989(12) 0.079(6) Uani 1 1 d D . . . . H24 H 0.218112 0.375017 0.555743 0.095 Uiso 1 1 calc R U . . . C25 C 0.1337(15) 0.3629(18) 0.4818(13) 0.082(6) Uani 1 1 d D . . . . H25 H 0.107191 0.324899 0.527502 0.098 Uiso 1 1 calc R U . . . C26 C 0.1086(17) 0.3853(19) 0.4018(11) 0.091(7) Uani 1 1 d D . . . . H26 H 0.066189 0.350809 0.387916 0.109 Uiso 1 1 calc R U . . . C27 C 0.1392(16) 0.452(3) 0.3409(15) 0.109(9) Uani 1 1 d D . . . . H27 H 0.115995 0.477313 0.288216 0.131 Uiso 1 1 calc R U . . . C28 C 0.2057(13) 0.4889(15) 0.3509(12) 0.074(6) Uani 1 1 d D . . . . H28 H 0.227839 0.533397 0.303828 0.089 Uiso 1 1 calc R U . . . C29 C 0.3392(10) 0.6306(13) 0.3671(10) 0.054(5) Uani 1 1 d D . . . . C30 C 0.3690(12) 0.6034(16) 0.2841(11) 0.081(8) Uani 1 1 d D . . . . H30 H 0.382861 0.517828 0.269839 0.097 Uiso 1 1 calc R U . . . C31 C 0.3776(14) 0.7032(14) 0.2234(13) 0.100(10) Uani 1 1 d D . . . . H31 H 0.397724 0.686509 0.166839 0.119 Uiso 1 1 calc R U . . . C32 C 0.3573(16) 0.8271(15) 0.2446(12) 0.098(10) Uani 1 1 d D . . . . H32 H 0.363633 0.893925 0.201530 0.117 Uiso 1 1 calc R U . . . C33 C 0.3283(16) 0.8581(15) 0.3247(12) 0.095(10) Uani 1 1 d D . . . . H33 H 0.315444 0.944437 0.338367 0.114 Uiso 1 1 calc R U . . . C34 C 0.3184(14) 0.7570(14) 0.3856(12) 0.079(8) Uani 1 1 d D . . . . H34 H 0.296985 0.774567 0.441107 0.095 Uiso 1 1 calc R U . . . 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 0.093(7) 0.052(3) 0.056(3) 0.005(2) 0.017(3) 0.004(3) Fe1 0.080(7) 0.052(3) 0.050(3) 0.000(2) -0.004(3) -0.008(3) Cl1 0.160(15) 0.065(5) 0.059(5) 0.003(4) 0.015(6) 0.016(6) P1 0.087(10) 0.036(4) 0.053(5) 0.002(4) 0.003(5) 0.004(4) Cl2 0.110(12) 0.060(5) 0.138(9) 0.016(5) 0.029(8) -0.001(5) P2 0.098(9) 0.049(4) 0.047(4) 0.010(4) 0.004(5) -0.004(5) C1 0.097(16) 0.050(7) 0.049(8) -0.002(6) -0.004(7) 0.003(8) C2 0.101(14) 0.067(10) 0.059(8) 0.009(7) -0.015(9) -0.001(8) C3 0.145(19) 0.059(10) 0.067(9) -0.005(7) -0.028(10) -0.003(11) C4 0.15(2) 0.073(10) 0.039(8) -0.007(7) -0.002(9) -0.001(12) C5 0.105(16) 0.056(8) 0.046(8) -0.006(6) -0.002(8) -0.003(9) C6 0.093(16) 0.051(9) 0.056(7) 0.003(6) 0.002(7) 0.005(9) C7 0.117(16) 0.045(9) 0.058(8) -0.004(6) -0.008(8) -0.014(9) C8 0.14(2) 0.048(8) 0.065(9) -0.013(7) -0.001(10) -0.018(11) C9 0.15(2) 0.046(9) 0.076(11) -0.020(8) 0.019(11) -0.006(11) C10 0.111(15) 0.075(11) 0.062(9) 0.003(8) 0.004(9) 0.017(10) C11 0.111(19) 0.061(9) 0.082(10) -0.017(8) -0.026(12) 0.021(10) C12 0.20(3) 0.060(11) 0.093(12) -0.008(9) 0.037(14) 0.036(14) C13 0.10(3) 0.081(15) 0.21(2) 0.001(16) 0.03(2) 0.009(13) C14 0.14(4) 0.058(14) 0.22(3) 0.039(15) 0.04(2) 0.036(16) C15 0.11(3) 0.102(18) 0.20(2) 0.036(16) -0.01(2) 0.039(18) C16 0.13(3) 0.054(10) 0.112(13) 0.018(10) -0.037(13) 0.018(11) C17 0.085(14) 0.042(8) 0.076(11) 0.006(6) -0.011(9) -0.003(8) C18 0.109(19) 0.052(9) 0.064(10) 0.004(7) -0.005(10) -0.001(9) C19 0.11(2) 0.054(10) 0.122(17) 0.036(11) 0.017(13) -0.005(11) C20 0.11(2) 0.062(11) 0.119(16) 0.000(9) -0.007(13) -0.025(12) C21 0.075(18) 0.066(11) 0.108(15) 0.002(9) -0.009(12) 0.010(9) C22 0.091(16) 0.046(9) 0.072(10) 0.004(7) -0.015(10) -0.003(8) C23 0.096(11) 0.034(7) 0.060(9) 0.015(7) -0.001(7) -0.003(7) C24 0.121(17) 0.061(10) 0.057(9) 0.011(8) 0.017(10) -0.009(12) C25 0.104(18) 0.086(13) 0.055(9) 0.000(9) 0.038(10) -0.004(13) C26 0.13(2) 0.087(12) 0.059(10) -0.001(9) 0.022(10) -0.027(13) C27 0.12(2) 0.14(2) 0.066(12) 0.031(12) -0.013(12) -0.051(18) C28 0.110(16) 0.045(8) 0.068(10) 0.029(8) -0.014(10) -0.018(10) C29 0.071(18) 0.045(7) 0.046(7) 0.013(6) 0.003(8) -0.005(7) C30 0.15(3) 0.046(8) 0.051(9) 0.011(7) 0.030(11) 0.006(10) C31 0.18(3) 0.025(7) 0.092(14) 0.022(8) 0.048(14) -0.003(10) C32 0.20(3) 0.038(7) 0.057(10) 0.013(7) 0.019(12) 0.002(11) C33 0.19(3) 0.034(8) 0.067(10) 0.002(7) 0.026(12) -0.001(10) C34 0.13(3) 0.044(7) 0.065(11) 0.004(6) 0.021(11) -0.002(9) _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 Cl1 2.174(13) . ? Ni1 Cl2 2.210(18) . ? Ni1 P1 2.277(10) . ? Ni1 P2 2.323(13) . ? Fe1 C8 2.005(18) . ? Fe1 C4 2.006(19) . ? Fe1 C9 2.01(2) . ? Fe1 C10 2.01(2) . ? Fe1 C1 2.020(16) . ? Fe1 C5 2.028(18) . ? Fe1 C7 2.030(19) . ? Fe1 C2 2.06(2) . ? Fe1 C3 2.07(2) . ? Fe1 C6 2.077(18) . ? P1 C1 1.781(18) . ? P1 C11 1.78(3) . ? P1 C17 1.81(3) . ? P2 C23 1.71(3) . ? P2 C6 1.76(2) . ? P2 C29 1.820(16) . ? C1 C5 1.39(2) . ? C1 C2 1.41(2) . ? C2 C3 1.38(2) . ? C3 C4 1.43(4) . ? C4 C5 1.37(2) . ? C6 C10 1.36(2) . ? C6 C7 1.36(2) . ? C7 C8 1.39(2) . ? C8 C9 1.28(3) . ? C9 C10 1.40(3) . ? C11 C16 1.34(2) . ? C11 C12 1.36(2) . ? C12 C13 1.35(3) . ? C13 C14 1.30(3) . ? C14 C15 1.30(3) . ? C15 C16 1.38(3) . ? C17 C18 1.38(2) . ? C17 C22 1.38(2) . ? C18 C19 1.37(3) . ? C19 C20 1.40(3) . ? C20 C21 1.38(3) . ? C21 C22 1.35(3) . ? C23 C28 1.40(2) . ? C23 C24 1.41(2) . ? C24 C25 1.36(3) . ? C25 C26 1.29(3) . ? C26 C27 1.27(3) . ? C27 C28 1.37(3) . ? C29 C34 1.368(19) . ? C29 C30 1.37(2) . ? C30 C31 1.35(2) . ? C31 C32 1.35(2) . ? C32 C33 1.34(2) . ? C33 C34 1.37(2) . ? 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 Cl1 Ni1 Cl2 128.0(6) . . ? Cl1 Ni1 P1 108.5(4) . . ? Cl2 Ni1 P1 103.4(5) . . ? Cl1 Ni1 P2 107.9(5) . . ? Cl2 Ni1 P2 103.9(5) . . ? P1 Ni1 P2 102.5(4) . . ? C8 Fe1 C4 121.9(8) . . ? C8 Fe1 C9 37.3(10) . . ? C4 Fe1 C9 108.8(9) . . ? C8 Fe1 C10 66.4(10) . . ? C4 Fe1 C10 124.4(11) . . ? C9 Fe1 C10 40.8(8) . . ? C8 Fe1 C1 153.2(11) . . ? C4 Fe1 C1 68.3(8) . . ? C9 Fe1 C1 169.3(11) . . ? C10 Fe1 C1 131.6(9) . . ? C8 Fe1 C5 160.8(7) . . ? C4 Fe1 C5 39.8(7) . . ? C9 Fe1 C5 131.3(11) . . ? C10 Fe1 C5 115.9(10) . . ? C1 Fe1 C5 40.1(6) . . ? C8 Fe1 C7 40.4(7) . . ? C4 Fe1 C7 159.4(9) . . ? C9 Fe1 C7 64.0(9) . . ? C10 Fe1 C7 64.1(11) . . ? C1 Fe1 C7 122.3(8) . . ? C5 Fe1 C7 158.8(7) . . ? C8 Fe1 C2 116.3(11) . . ? C4 Fe1 C2 68.2(9) . . ? C9 Fe1 C2 149.2(10) . . ? C10 Fe1 C2 164.7(8) . . ? C1 Fe1 C2 40.5(6) . . ? C5 Fe1 C2 67.0(10) . . ? C7 Fe1 C2 107.4(10) . . ? C8 Fe1 C3 103.4(9) . . ? C4 Fe1 C3 41.0(11) . . ? C9 Fe1 C3 118.1(8) . . ? C10 Fe1 C3 156.0(8) . . ? C1 Fe1 C3 67.0(7) . . ? C5 Fe1 C3 66.5(8) . . ? C7 Fe1 C3 123.0(11) . . ? C2 Fe1 C3 39.3(7) . . ? C8 Fe1 C6 67.5(8) . . ? C4 Fe1 C6 159.3(11) . . ? C9 Fe1 C6 66.4(8) . . ? C10 Fe1 C6 38.7(6) . . ? C1 Fe1 C6 112.4(8) . . ? C5 Fe1 C6 127.3(8) . . ? C7 Fe1 C6 38.5(6) . . ? C2 Fe1 C6 126.7(8) . . ? C3 Fe1 C6 159.6(11) . . ? C1 P1 C11 107.4(9) . . ? C1 P1 C17 105.8(9) . . ? C11 P1 C17 101.9(11) . . ? C1 P1 Ni1 111.6(6) . . ? C11 P1 Ni1 111.8(9) . . ? C17 P1 Ni1 117.5(7) . . ? C23 P2 C6 107.4(10) . . ? C23 P2 C29 104.2(10) . . ? C6 P2 C29 103.7(8) . . ? C23 P2 Ni1 114.3(7) . . ? C6 P2 Ni1 115.8(9) . . ? C29 P2 Ni1 110.3(7) . . ? C5 C1 C2 107.4(18) . . ? C5 C1 P1 128.0(15) . . ? C2 C1 P1 124.0(15) . . ? C5 C1 Fe1 70.3(9) . . ? C2 C1 Fe1 71.1(10) . . ? P1 C1 Fe1 130.9(10) . . ? C3 C2 C1 107.6(19) . . ? C3 C2 Fe1 70.7(12) . . ? C1 C2 Fe1 68.4(11) . . ? C2 C3 C4 108.2(17) . . ? C2 C3 Fe1 70.0(10) . . ? C4 C3 Fe1 67.3(13) . . ? C5 C4 C3 106.5(16) . . ? C5 C4 Fe1 71.0(10) . . ? C3 C4 Fe1 71.7(11) . . ? C4 C5 C1 109.9(19) . . ? C4 C5 Fe1 69.3(10) . . ? C1 C5 Fe1 69.7(10) . . ? C10 C6 C7 104(2) . . ? C10 C6 P2 131.6(18) . . ? C7 C6 P2 123.6(15) . . ? C10 C6 Fe1 67.9(11) . . ? C7 C6 Fe1 68.8(11) . . ? P2 C6 Fe1 122.4(9) . . ? C6 C7 C8 111(2) . . ? C6 C7 Fe1 72.6(11) . . ? C8 C7 Fe1 68.8(10) . . ? C9 C8 C7 106(2) . . ? C9 C8 Fe1 71.4(13) . . ? C7 C8 Fe1 70.8(10) . . ? C8 C9 C10 110(2) . . ? C8 C9 Fe1 71.2(14) . . ? C10 C9 Fe1 69.6(11) . . ? C6 C10 C9 109(2) . . ? C6 C10 Fe1 73.4(12) . . ? C9 C10 Fe1 69.6(13) . . ? C16 C11 C12 116(2) . . ? C16 C11 P1 124.5(15) . . ? C12 C11 P1 119.5(15) . . ? C13 C12 C11 123(3) . . ? C14 C13 C12 120(3) . . ? C15 C14 C13 119(3) . . ? C14 C15 C16 122(3) . . ? C11 C16 C15 120(2) . . ? C18 C17 C22 121(2) . . ? C18 C17 P1 119.0(15) . . ? C22 C17 P1 119.7(14) . . ? C19 C18 C17 122(2) . . ? C18 C19 C20 114.4(19) . . ? C21 C20 C19 125(3) . . ? C22 C21 C20 118(2) . . ? C21 C22 C17 119.5(17) . . ? C28 C23 C24 114(2) . . ? C28 C23 P2 121.4(15) . . ? C24 C23 P2 124.6(16) . . ? C25 C24 C23 122(2) . . ? C26 C25 C24 119(2) . . ? C27 C26 C25 123(3) . . ? C26 C27 C28 122(2) . . ? C27 C28 C23 119.7(18) . . ? C34 C29 C30 119.3(14) . . ? C34 C29 P2 122.3(12) . . ? C30 C29 P2 118.3(10) . . ? C31 C30 C29 118.8(16) . . ? C32 C31 C30 120.2(17) . . ? C33 C32 C31 123.0(16) . . ? C32 C33 C34 117.0(15) . . ? C33 C34 C29 121.7(16) . . ? _refine_diff_density_max 0.144 _refine_diff_density_min -0.161 _refine_diff_density_rms 0.042 _shelx_res_file ; TITL scaled_a.res in Pna2(1) scaled_a.res created by SHELXL-2018/3 at 14:25:09 on 29-May-2019 REM Old TITL Ni(dppf)Cl2 SG33 REM SHELXT solution in Pna2(1): R1 0.203, Rweak 0.145, Alpha 0.032 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.272 ( 0.025 ) from 962 Parsons' quotients REM Formula found by SHELXT: C33 P3 Cl3 CELL 0.019687 19.7600 10.1000 14.5800 90.000 90.000 90.000 ZERR 1.000 0.0040 0.0020 0.0030 0.030 0.030 0.030 LATT -1 SYMM -X, -Y, 1/2+Z SYMM 1/2+X, 1/2-Y, Z SYMM 1/2-X, 1/2+Y, 1/2+Z SFAC C 0.1361 0.3731 0.5482 3.2814 1.2266 13.0456 = 0.5971 41.0202 0 0 0 0 0.68 12.011 SFAC H 0.0367 0.5608 0.1269 3.7913 0.236 13.5557 = 0.129 37.7229 0 0 0 0 0.23 1.008 SFAC P 0.354 0.3941 0.9397 3.181 2.6203 15.6579 = 1.5707 49.5239 0 0 0 0 1.05 30.974 SFAC Cl 0.3398 0.3379 0.8908 2.619 2.3878 11.0684 = 1.2376 33.5378 0 0 0 0 0.99 35.453 SFAC Fe 0.5627 0.3859 1.9685 3.3103 2.4527 18.7003 = 2.175 71.6638 0 0 0 0 1.52 55.845 SFAC Ni 0.5785 0.3704 1.8679 2.9964 2.2229 16.8507 = 1.894 65.2843 0 0 0 0 1.24 58.933 UNIT 136 112 8 8 4 4 ACTA L.S. 50 BOND LIST 4 FMAP 2 PLAN 20 RIGU WGHT 0.100000 EXTI 2350.152832 FVAR 1.90110 NI1 6 0.395742 0.318088 0.412350 11.00000 0.09346 0.05161 = 0.05625 0.00475 0.01669 0.00419 FE1 5 0.361762 0.456369 0.669611 11.00000 0.08027 0.05192 = 0.04987 0.00050 -0.00354 -0.00785 CL1 4 0.358968 0.223513 0.288004 11.00000 0.16038 0.06458 = 0.05924 0.00302 0.01484 0.01598 P1 3 0.377664 0.178626 0.532582 11.00000 0.08708 0.03566 = 0.05327 0.00207 0.00267 0.00380 CL2 4 0.497890 0.398056 0.439597 11.00000 0.10970 0.06039 = 0.13766 0.01609 0.02937 -0.00124 P2 3 0.324031 0.493868 0.445758 11.00000 0.09804 0.04897 = 0.04719 0.00966 0.00422 -0.00421 REM Cp FLAT C1 > C5 SAME C1 > C5 SAME C1 C5 < C2 C1 1 0.379660 0.264422 0.639245 11.00000 0.09708 0.04975 = 0.04932 -0.00200 -0.00447 0.00343 C2 1 0.438709 0.319853 0.677816 11.00000 0.10060 0.06666 = 0.05931 0.00858 -0.01513 -0.00117 AFIX 43 H2 2 0.480828 0.325955 0.649670 11.00000 -1.20000 AFIX 0 C3 1 0.422599 0.363512 0.765141 11.00000 0.14450 0.05937 = 0.06702 -0.00499 -0.02792 -0.00311 AFIX 43 H3 2 0.452456 0.401690 0.806757 11.00000 -1.20000 AFIX 0 C4 1 0.352236 0.339818 0.780298 11.00000 0.15178 0.07312 = 0.03934 -0.00732 -0.00175 -0.00120 AFIX 43 H4 2 0.327125 0.364770 0.831401 11.00000 -1.20000 AFIX 0 C5 1 0.328934 0.272988 0.704642 11.00000 0.10489 0.05643 = 0.04621 -0.00586 -0.00154 -0.00285 AFIX 43 H5 2 0.285541 0.238560 0.698216 11.00000 -1.20000 AFIX 0 REM CP FLAT C6 > C10 SAME C6 > C10 SAME C6 C10 < C9 C6 1 0.334228 0.566019 0.554999 11.00000 0.09347 0.05122 = 0.05596 0.00324 0.00200 0.00461 C7 1 0.394705 0.606765 0.588759 11.00000 0.11724 0.04512 = 0.05843 -0.00427 -0.00752 -0.01420 AFIX 43 H7 2 0.434874 0.607651 0.555524 11.00000 -1.20000 AFIX 0 C8 1 0.388729 0.647140 0.679832 11.00000 0.13689 0.04777 = 0.06497 -0.01326 -0.00132 -0.01773 AFIX 43 H8 2 0.423365 0.675714 0.718216 11.00000 -1.20000 AFIX 0 C9 1 0.325689 0.636861 0.699950 11.00000 0.14518 0.04641 = 0.07561 -0.02014 0.01890 -0.00614 AFIX 43 H9 2 0.306370 0.661592 0.755534 11.00000 -1.20000 AFIX 0 C10 1 0.290429 0.582796 0.625561 11.00000 0.11057 0.07484 = 0.06208 0.00333 0.00413 0.01665 AFIX 43 H10 2 0.244598 0.561887 0.624714 11.00000 -1.20000 AFIX 0 REM PHENYL FLAT C11 > C16 SAME C11 > C16 SAME C11 C16 < C12 C11 1 0.439937 0.051252 0.537732 11.00000 0.11148 0.06073 = 0.08202 -0.01666 -0.02628 0.02136 C12 1 0.450775 -0.026345 0.463281 11.00000 0.19775 0.06011 = 0.09296 -0.00798 0.03714 0.03590 AFIX 43 H12 2 0.427581 -0.007498 0.409336 11.00000 -1.20000 AFIX 0 C13 1 0.493980 -0.129990 0.464473 11.00000 0.09961 0.08051 = 0.20539 0.00112 0.03064 0.00937 AFIX 43 H13 2 0.500866 -0.179268 0.411405 11.00000 -1.20000 AFIX 0 C14 1 0.526037 -0.161367 0.539369 11.00000 0.14070 0.05792 = 0.22222 0.03908 0.03609 0.03583 AFIX 43 H14 2 0.553838 -0.235628 0.540991 11.00000 -1.20000 AFIX 0 C15 1 0.518792 -0.087857 0.611850 11.00000 0.10926 0.10166 = 0.19688 0.03584 -0.00763 0.03946 AFIX 43 H15 2 0.543974 -0.107098 0.664063 11.00000 -1.20000 AFIX 0 C16 1 0.474566 0.018302 0.613309 11.00000 0.12684 0.05448 = 0.11158 0.01755 -0.03676 0.01838 AFIX 43 H16 2 0.468869 0.066919 0.666926 11.00000 -1.20000 AFIX 0 REM PHENYL FLAT C17 > C22 SAME C17 > C22 SAME C17 C22 < C18 C17 1 0.299651 0.083992 0.532916 11.00000 0.08466 0.04187 = 0.07592 0.00564 -0.01145 -0.00304 C18 1 0.290692 -0.012592 0.598527 11.00000 0.10857 0.05167 = 0.06361 0.00449 -0.00467 -0.00119 AFIX 43 H18 2 0.325404 -0.029627 0.639955 11.00000 -1.20000 AFIX 0 C19 1 0.231814 -0.084357 0.604319 11.00000 0.11290 0.05398 = 0.12244 0.03562 0.01708 -0.00457 AFIX 43 H19 2 0.225875 -0.153233 0.645881 11.00000 -1.20000 AFIX 0 C20 1 0.181582 -0.045254 0.542557 11.00000 0.10799 0.06229 = 0.11929 -0.00008 -0.00665 -0.02538 AFIX 43 H20 2 0.139043 -0.083631 0.548728 11.00000 -1.20000 AFIX 0 C21 1 0.190291 0.046044 0.473047 11.00000 0.07492 0.06574 = 0.10840 0.00218 -0.00877 0.01035 AFIX 43 H21 2 0.157259 0.058819 0.428481 11.00000 -1.20000 AFIX 0 C22 1 0.248494 0.116107 0.472108 11.00000 0.09061 0.04562 = 0.07170 0.00373 -0.01546 -0.00276 AFIX 43 H22 2 0.254141 0.185470 0.430861 11.00000 -1.20000 AFIX 0 REM PHENYL FLAT C23 > C28 SAME C23 > C28 SAME C23 C28 < C24 C23 1 0.240026 0.458955 0.432514 11.00000 0.09596 0.03422 = 0.06027 0.01533 -0.00085 -0.00315 C24 1 0.199481 0.395331 0.498883 11.00000 0.12067 0.06079 = 0.05684 0.01101 0.01744 -0.00920 AFIX 43 H24 2 0.218112 0.375017 0.555743 11.00000 -1.20000 AFIX 0 C25 1 0.133687 0.362856 0.481810 11.00000 0.10421 0.08635 = 0.05471 0.00002 0.03804 -0.00438 AFIX 43 H25 2 0.107191 0.324899 0.527502 11.00000 -1.20000 AFIX 0 C26 1 0.108617 0.385287 0.401763 11.00000 0.12687 0.08687 = 0.05883 -0.00125 0.02179 -0.02660 AFIX 43 H26 2 0.066189 0.350809 0.387916 11.00000 -1.20000 AFIX 0 C27 1 0.139222 0.452342 0.340928 11.00000 0.11640 0.14486 = 0.06572 0.03072 -0.01289 -0.05055 AFIX 43 H27 2 0.115995 0.477313 0.288216 11.00000 -1.20000 AFIX 0 C28 1 0.205674 0.488934 0.350919 11.00000 0.10966 0.04531 = 0.06847 0.02864 -0.01406 -0.01761 AFIX 43 H28 2 0.227839 0.533397 0.303828 11.00000 -1.20000 AFIX 0 REM PHENYL FLAT C29 > C34 SAME C29 > C34 SAME C29 C34 < C20 C29 1 0.339226 0.630611 0.367084 11.00000 0.07080 0.04528 = 0.04596 0.01313 0.00278 -0.00514 C30 1 0.368955 0.603365 0.284066 11.00000 0.14572 0.04595 = 0.05113 0.01051 0.03033 0.00618 AFIX 43 H30 2 0.382861 0.517828 0.269839 11.00000 -1.20000 AFIX 0 C31 1 0.377645 0.703232 0.223354 11.00000 0.18201 0.02463 = 0.09188 0.02201 0.04811 -0.00309 AFIX 43 H31 2 0.397724 0.686509 0.166839 11.00000 -1.20000 AFIX 0 C32 1 0.357256 0.827108 0.244559 11.00000 0.19848 0.03806 = 0.05706 0.01250 0.01910 0.00240 AFIX 43 H32 2 0.363633 0.893925 0.201530 11.00000 -1.20000 AFIX 0 C33 1 0.328280 0.858067 0.324720 11.00000 0.18512 0.03417 = 0.06651 0.00213 0.02593 -0.00104 AFIX 43 H33 2 0.315444 0.944437 0.338367 11.00000 -1.20000 AFIX 0 C34 1 0.318407 0.756971 0.385635 11.00000 0.12922 0.04399 = 0.06511 0.00356 0.02124 -0.00152 AFIX 43 H34 2 0.296985 0.774567 0.441107 11.00000 -1.20000 AFIX 0 HKLF 4 REM scaled_a.res in Pna2(1) REM wR2 = 0.2740, GooF = S = 1.583, Restrained GooF = 1.468 for all data REM R1 = 0.1125 for 2361 Fo > 4sig(Fo) and 0.1239 for all 2598 data REM 362 parameters refined using 479 restraints END WGHT 0.1688 0.4043 REM Highest difference peak 0.144, deepest hole -0.161, 1-sigma level 0.042 Q1 1 0.1998 0.4903 0.6583 11.00000 0.05 0.14 Q2 1 0.4295 0.4776 0.4034 11.00000 0.05 0.14 Q3 1 0.4022 0.0762 0.6119 11.00000 0.05 0.13 Q4 1 0.4018 0.1148 0.6683 11.00000 0.05 0.13 Q5 1 0.2707 0.5295 0.3284 11.00000 0.05 0.12 Q6 1 0.5707 0.3640 0.4811 11.00000 0.05 0.12 Q7 1 0.4347 -0.1684 0.4021 11.00000 0.05 0.12 Q8 1 0.3067 0.1546 0.4995 11.00000 0.05 0.12 Q9 1 0.1776 0.3774 0.4500 11.00000 0.05 0.12 Q10 1 0.1656 0.3483 0.4715 11.00000 0.05 0.12 Q11 1 0.3372 0.5313 0.6679 11.00000 0.05 0.12 Q12 1 0.2789 0.5539 0.4530 11.00000 0.05 0.12 Q13 1 0.2802 0.5248 0.3824 11.00000 0.05 0.11 Q14 1 0.3619 -0.0011 0.5480 11.00000 0.05 0.11 Q15 1 0.3023 0.6459 0.4362 11.00000 0.05 0.11 Q16 1 0.1196 0.6411 0.3981 11.00000 0.05 0.11 Q17 1 0.1887 0.4152 0.3645 11.00000 0.05 0.11 Q18 1 0.1950 0.4193 0.2957 11.00000 0.05 0.11 Q19 1 0.1978 0.4395 0.3784 11.00000 0.05 0.11 Q20 1 0.3532 -0.0015 0.6757 11.00000 0.05 0.10 ; _shelx_res_checksum 24965 _shelx_hkl_file ; 0 0 -2 2562.00 588.66 0 0 2 3340.84 767.08 0 0 -4 3203.11 736.69 0 0 4 2860.01 657.77 0 0 -6 614.65 144.55 0 0 6 564.65 133.18 0 0 -8 1985.09 459.07 0 0 8 1892.95 438.34 0 0 -10 107.29 30.05 0 0 10 117.44 33.22 0 0 -12 248.90 62.30 0 0 12 296.69 74.36 0 0 -14 28.30 12.90 0 0 14 30.88 14.41 0 1 -3 4713.25 1082.24 0 1 -3 2313.98 566.61 0 -1 -3 5146.54 1352.32 0 -1 -3 4361.33 1001.86 0 -1 -3 3669.73 1027.84 0 -1 -3 2035.58 499.46 0 1 3 4061.36 933.24 0 1 3 4022.14 1125.87 0 1 3 6773.83 1779.72 0 -1 3 2504.16 613.17 0 1 -5 2727.67 627.88 0 -1 -5 2479.16 572.00 0 1 5 2249.29 519.07 0 -1 5 2279.18 525.44 0 1 -7 370.60 88.81 0 -1 -7 311.49 75.58 0 1 7 455.15 108.86 0 -1 7 446.77 106.31 0 -1 -9 786.68 185.13 0 1 9 842.08 198.51 0 -1 9 765.61 180.42 0 1 -11 359.03 86.66 0 -1 -11 315.51 77.44 0 1 11 296.29 73.72 0 -1 11 411.58 99.74 0 1 -13 80.48 23.90 0 -1 -13 53.52 17.85 0 1 13 32.00 14.77 0 -1 13 105.04 29.60 0 2 0 2597.29 596.02 0 2 0 3426.13 838.64 0 2 0 2633.56 737.67 0 -2 0 3533.47 865.11 0 -2 0 2939.90 823.45 0 -2 0 2346.34 538.67 0 2 -2 2382.11 583.27 0 2 -2 2439.46 560.23 0 2 -2 2708.06 758.74 0 -2 -2 2496.32 573.96 0 -2 -2 2143.91 525.44 0 -2 -2 3766.78 1055.29 0 2 2 7219.87 2020.39 0 2 2 5053.42 1160.18 0 -2 2 4191.25 1025.39 0 -2 2 3353.59 939.12 0 2 -4 1789.03 412.07 0 2 -4 1397.41 343.16 0 -2 -4 1512.59 349.58 0 -2 -4 1101.36 289.92 0 -2 -4 1087.63 267.52 0 -2 -4 1310.65 370.16 0 2 4 944.03 248.51 0 2 4 1041.57 295.70 0 -2 4 777.37 191.74 0 2 -6 2907.06 669.54 0 -2 -6 860.69 213.26 0 -2 -6 1768.94 498.97 0 -2 -6 3908.43 1027.84 0 2 6 1491.03 366.38 0 2 6 1874.81 433.69 0 2 6 1589.54 448.49 0 2 6 2481.61 653.37 0 -2 6 855.31 211.16 0 -2 6 2643.36 609.25 0 2 -8 812.66 189.83 0 2 -8 732.28 181.01 0 -2 -8 713.16 168.66 0 -2 -8 1370.94 362.21 0 -2 -8 624.45 180.42 0 2 8 746.50 186.01 0 2 8 755.32 216.25 0 2 8 811.19 191.25 0 -2 8 862.65 213.26 0 -2 8 911.67 213.36 0 2 -10 629.35 147.64 0 -2 -10 700.42 165.37 0 2 10 622.98 148.37 0 -2 10 576.41 136.75 0 2 -12 120.97 31.66 0 -2 -12 174.93 44.97 0 2 12 95.68 27.98 0 -2 12 111.51 31.52 0 2 -14 85.24 23.54 0 -2 -14 83.62 24.45 0 2 14 118.91 32.82 0 -2 14 103.18 29.00 0 3 -1 1056.76 243.80 0 3 -1 879.81 217.09 0 3 -1 1026.37 290.70 0 -3 -1 1206.25 277.91 0 -3 -1 1082.73 266.49 0 -3 -1 940.60 266.44 0 3 1 748.46 212.38 0 3 1 1133.71 279.28 0 3 1 1095.48 252.47 0 -3 1 948.44 233.66 0 -3 1 723.95 205.96 0 -3 1 1150.87 265.36 0 3 -3 5171.05 1187.13 0 3 -3 4613.26 1129.30 0 3 -3 4241.73 1188.11 0 -3 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1 9 2.75 6.90 15 -1 9 7.79 5.42 15 2 5 11.04 12.58 15 2 6 32.48 17.10 15 2 7 6.06 10.92 15 2 8 13.91 11.43 -15 2 -9 65.48 19.21 15 -2 -9 -1.28 11.47 15 2 9 43.45 15.80 -15 2 9 4.07 7.14 -15 -3 -4 23.35 12.18 15 3 4 85.14 29.90 -15 -3 -5 27.24 14.71 15 3 5 44.57 19.18 15 3 6 6.65 11.42 15 3 7 17.93 12.12 15 3 8 15.53 11.02 -15 -3 8 8.59 7.42 -15 -4 -3 61.46 23.16 15 4 3 23.63 18.30 -15 -4 -4 24.27 14.41 15 4 4 18.55 13.56 -15 -4 -5 16.62 12.70 15 4 5 30.31 18.17 -15 -4 -6 11.74 9.84 15 4 6 12.40 12.72 -15 -4 6 -1.19 5.83 -15 4 -7 2.48 3.13 15 4 -7 -6.26 7.97 -15 -4 -7 16.47 9.90 15 4 7 33.26 15.57 -15 -4 7 12.92 9.44 -15 -5 -1 4.73 8.43 -15 -5 -2 40.80 19.05 15 5 2 65.34 26.44 -15 5 -3 8.81 7.82 -15 -5 -3 4.38 10.74 15 5 3 13.88 17.14 -15 5 -4 7.28 6.68 -15 -5 -4 34.65 16.28 15 5 4 26.54 18.07 15 -5 4 5.26 5.98 -15 5 -5 9.66 6.74 15 5 -5 24.79 13.04 -15 -5 -5 45.26 18.38 15 5 5 14.68 13.22 -15 -5 5 15.85 10.69 15 -5 5 25.65 9.75 -15 5 -6 10.97 5.72 15 5 -6 8.87 8.75 -15 -5 -6 20.11 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-5 -3 5.63 8.55 16 5 3 18.59 15.86 -16 5 -4 -1.63 3.84 -16 -5 -4 6.87 7.69 16 5 4 26.30 16.30 -17 -1 -7 7.66 5.73 17 1 7 16.69 9.87 17 2 6 3.51 8.66 -17 -3 -4 -0.22 5.56 -17 -3 -5 -0.31 6.85 17 3 5 14.51 11.02 17 3 6 11.92 10.29 -17 -4 -3 1.38 5.45 -17 -4 -4 26.84 12.83 17 4 4 14.96 13.61 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 27048