# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_year ? _journal_page_first ? _publ_requested_journal ' Chemical Communications' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' Kevin M. Smith' _publ_contact_author_address ; Department of Chemistry University of Prince Edward Island Charlottetown, PEI C1A 4P3 Canada ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' 902-566-0375' _publ_contact_author_fax ' 902-566-0632' _publ_contact_author_email ' kmsmith@upei.ca' loop_ _publ_author_name 'Kevin M. Smith' 'Amanda J. Gallant' 'Brian O. Patrick' _publ_section_title ; Cyclopentadienyl benzamidinato chromium complexes as models for alkyl halide activation by chromium reagents ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1996-1998). d*TREK. Area Detector Software. Version 4.4. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.8. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Altomare, A., Burla, M.C., Cammalli, G., Cascarano, M., Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G., Polidori, G., Spagna, A. (1998). SIR97: a new tool for crystal structure determination and refinement. Submitted. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ data_ks001 _database_code_CSD 191563 _audit_creation_date '2000-09-12' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; _computing_data_collection 'd*TREK (MSC, 1996-1998)' _computing_cell_refinement 'd*TREK (MSC, 1996-1998)' _computing_data_reduction 'd*TREK (MSC, 1996-1998)' _computing_structure_solution ; SIR97 (Altomare, et. al. 1998) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #-------------------------------------------------------------------------- _cell_length_a 9.5040(5) _cell_length_b 20.006(2) _cell_length_c 22.638(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4304.3(5) _cell_formula_units_Z 8 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------- #--- _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' #-------------------------------------------------------------------------- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'irregular' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.175 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 380.60 _chemical_formula_analytical ? _chemical_formula_sum 'C18 H28 Cr N2 Si2 ' _chemical_formula_moiety 'C18 H28 Cr N2 Si2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1616.00 _exptl_absorpt_coefficient_mu 0.644 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 1.000 _exptl_special_details ; Data were collected in 0.50\% oscillations with 58.0 s exposures. A sweep of data was done using \f oscillations from 0.0 to 190.0\% at \c == 0\%% and a second sweep was performed using \w oscillations between -19.0 and 23.0\% at \c == -90.0\%. The crystal-to-detector distance was 40.49 mm. The detector swing angle was -5.5\%. The absorption correction is based on a three-dimensional analysis of symmetry-equivalent data and is performed along with batch scaling in a single step. The resulting transmission factors, therefore, include contributions from absorption, crystal decay, and detectable variations in beam intensity. ; #-------------------------------------------------------------------------- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 298.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_measurement_device_type 'Rigaku/ADSC CCD' _diffrn_detector_area_resol_mean 11.76 _diffrn_measurement_method 'area detector' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 30407 _reflns_number_total 4284 _reflns_number_gt 3794 _reflns_threshold_expression I>0.00\s(I) _diffrn_reflns_av_R_equivalents 0.08728 _diffrn_reflns_av_sigmaI/netI 0.180 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #-------------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 144 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 224 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 16 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Si 0 16 0.072 0.071 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cr 0 8 0.284 0.624 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #-------------------------------------------------------------------------- loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Cr(1) 0.36219(5) 0.00136(2) 0.09307(2) 0.0402(1) 1.000 . Uani d ? Si(1) 0.6480(1) 0.02330(5) 0.18904(4) 0.0468(3) 1.000 . Uani d ? Si(2) 0.2486(1) 0.16509(5) 0.05735(4) 0.0492(3) 1.000 . Uani d ? N(1) 0.5136(2) 0.0472(1) 0.1423(1) 0.0388(7) 1.000 . Uani d ? N(2) 0.3497(3) 0.1038(1) 0.0914(1) 0.0394(7) 1.000 . Uani d ? C(1) 0.4607(3) 0.1065(1) 0.1272(1) 0.0343(8) 1.000 . Uani d ? C(2) 0.5214(3) 0.1712(1) 0.1485(1) 0.0387(9) 1.000 . Uani d ? C(3) 0.6513(4) 0.1927(2) 0.1292(2) 0.056(1) 1.000 . Uani d ? C(4) 0.7067(4) 0.2520(2) 0.1497(2) 0.081(2) 1.000 . Uani d ? C(5) 0.6345(5) 0.2891(2) 0.1897(2) 0.091(2) 1.000 . Uani d ? C(6) 0.5057(5) 0.2680(2) 0.2095(2) 0.085(2) 1.000 . Uani d ? C(7) 0.4494(4) 0.2093(2) 0.1890(2) 0.059(1) 1.000 . Uani d ? C(8) 0.5983(5) -0.0602(2) 0.2180(2) 0.083(2) 1.000 . Uani d ? C(9) 0.8148(4) 0.0144(3) 0.1470(2) 0.099(2) 1.000 . Uani d ? C(10) 0.6735(5) 0.0789(2) 0.2530(2) 0.090(2) 1.000 . Uani d ? C(11) 0.3520(4) 0.2388(2) 0.0331(2) 0.068(1) 1.000 . Uani d ? C(12) 0.1023(4) 0.1920(3) 0.1063(2) 0.099(2) 1.000 . Uani d ? C(13) 0.1740(5) 0.1242(2) -0.0095(2) 0.097(2) 1.000 . Uani d ? C(14) 0.3694(6) -0.0871(3) 0.0254(2) 0.039 0.500 G Uiso d ? C(15) 0.2324(7) -0.0615(3) 0.0251(2) 0.048 0.500 G Uiso d ? C(16) 0.1744(4) -0.0714(3) 0.0812(3) 0.052 0.500 G Uiso d ? C(17) 0.2757(8) -0.1032(3) 0.1163(2) 0.051 0.500 G Uiso d ? C(18) 0.3962(5) -0.1128(3) 0.0818(3) 0.047 0.500 G Uiso d ? C(19) 0.3149(9) -0.0701(3) 0.0161(2) 0.059 0.500 G Uiso d ? C(20) 0.1863(6) -0.0564(3) 0.0438(3) 0.056 0.500 G Uiso d ? C(21) 0.1918(6) -0.0825(3) 0.1011(3) 0.052 0.500 G Uiso d ? C(22) 0.3237(8) -0.1123(3) 0.1089(3) 0.060 0.500 G Uiso d ? C(23) 0.3998(4) -0.1046(3) 0.0564(4) 0.062 0.500 G Uiso d ? H(1) 0.7045 0.1657 0.1008 0.067 1.000 . Uiso c ? H(2) 0.7985 0.2674 0.1353 0.096 1.000 . Uiso c ? H(3) 0.6745 0.3311 0.2044 0.109 1.000 . Uiso c ? H(4) 0.4537 0.2948 0.2384 0.102 1.000 . Uiso c ? H(5) 0.3572 0.1944 0.2033 0.071 1.000 . Uiso c ? H(6) 0.5087 -0.0569 0.2391 0.099 1.000 . Uiso c ? H(7) 0.5885 -0.0916 0.1850 0.099 1.000 . Uiso c ? H(8) 0.6716 -0.0762 0.2449 0.099 1.000 . Uiso c ? H(9) 0.8903 0.0007 0.1738 0.119 1.000 . Uiso c ? H(10) 0.8028 -0.0195 0.1161 0.119 1.000 . Uiso c ? H(11) 0.8391 0.0573 0.1287 0.119 1.000 . Uiso c ? H(12) 0.7488 0.0611 0.2781 0.108 1.000 . Uiso c ? H(13) 0.6992 0.1236 0.2392 0.108 1.000 . Uiso c ? H(14) 0.5859 0.0813 0.2758 0.108 1.000 . Uiso c ? H(15) 0.3916 0.2613 0.0678 0.082 1.000 . Uiso c ? H(16) 0.4282 0.2242 0.0071 0.082 1.000 . Uiso c ? H(17) 0.2903 0.2698 0.0118 0.082 1.000 . Uiso c ? H(18) 0.1410 0.2104 0.1429 0.118 1.000 . Uiso c ? H(19) 0.0464 0.2263 0.0862 0.118 1.000 . Uiso c ? H(20) 0.0425 0.1535 0.1154 0.118 1.000 . Uiso c ? H(21) 0.1149 0.1563 -0.0308 0.116 1.000 . Uiso c ? H(22) 0.2507 0.1093 -0.0351 0.116 1.000 . Uiso c ? H(23) 0.1170 0.0858 0.0025 0.116 1.000 . Uiso c ? H(24) 0.433(1) -0.0870(5) -0.0069(3) 0.103 0.500 G Uiso d ? H(25) 0.187(1) -0.0409(4) -0.0076(4) 0.042 0.500 G Uiso d ? H(26) 0.0825(5) -0.0588(5) 0.0934(5) 0.083 0.500 G Uiso d ? H(27) 0.265(1) -0.1159(5) 0.1565(2) 0.063 0.500 G Uiso d ? H(28) 0.4812(7) -0.1333(4) 0.0944(5) 0.032 0.500 G Uiso d ? H(29) 0.340(2) -0.0580(5) -0.0230(2) 0.082 0.500 G Uiso d ? H(30) 0.109(1) -0.0334(4) 0.0266(6) 0.061 0.500 G Uiso d ? H(31) 0.119(1) -0.0803(5) 0.1297(5) 0.060 0.500 G Uiso d ? H(32) 0.356(1) -0.1339(5) 0.1437(4) 0.040 0.500 G Uiso d ? H(33) 0.4928(6) -0.1201(5) 0.0493(7) 0.146 0.500 G Uiso d ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cr(1) 0.0395(2) 0.0273(2) 0.0538(3) -0.0042(2) -0.0080(3) -0.0057(2) Si(1) 0.0442(5) 0.0481(5) 0.0482(5) 0.0078(4) -0.0128(5) -0.0029(4) Si(2) 0.0395(4) 0.0421(5) 0.0659(6) 0.0071(4) -0.0058(5) 0.0119(5) N(1) 0.038(1) 0.025(1) 0.054(2) 0.004(1) -0.011(1) -0.003(1) N(2) 0.036(1) 0.027(1) 0.055(2) 0.001(1) -0.009(1) -0.001(1) C(1) 0.031(1) 0.027(2) 0.045(2) -0.004(1) 0.003(1) -0.005(1) C(2) 0.039(2) 0.025(2) 0.052(2) -0.004(1) -0.001(2) -0.002(1) C(3) 0.046(2) 0.047(2) 0.073(2) -0.012(2) 0.008(2) -0.009(2) C(4) 0.065(3) 0.061(3) 0.116(4) -0.034(2) 0.002(3) -0.008(3) C(5) 0.095(4) 0.046(2) 0.131(4) -0.031(3) -0.007(3) -0.031(3) C(6) 0.094(3) 0.050(2) 0.112(4) -0.015(2) 0.020(3) -0.039(2) C(7) 0.058(2) 0.039(2) 0.081(3) -0.009(2) 0.016(2) -0.016(2) C(8) 0.100(3) 0.059(3) 0.089(3) 0.016(2) -0.023(3) 0.017(2) C(9) 0.053(2) 0.146(5) 0.097(3) 0.031(3) -0.009(2) 0.008(3) C(10) 0.124(4) 0.079(3) 0.067(3) -0.001(3) -0.045(3) -0.009(2) C(11) 0.079(3) 0.052(2) 0.074(3) 0.009(2) 0.003(2) 0.018(2) C(12) 0.060(3) 0.114(4) 0.122(4) 0.041(3) 0.029(3) 0.053(3) C(13) 0.096(3) 0.085(3) 0.110(4) 0.003(3) -0.064(3) 0.007(3) #------------------------------------------------------------------------- #--- _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w == 1/[\s^2^(Fo^2^)]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3794 _refine_ls_number_parameters 195 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0707 _refine_ls_R_factor_gt 0.036 _refine_ls_wR_factor_all 0.0989 _refine_ls_wR_factor_ref 0.044 _refine_ls_goodness_of_fit_all 0.865 _refine_ls_goodness_of_fit_ref 0.865 _refine_ls_shift/su_max 0.0060 _refine_ls_shift/su_mean 0.1120 _refine_diff_density_min -0.51 _refine_diff_density_max 0.61 #-------------------------------------------------------------------------- _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr(1) N(1) 2.039(2) . . yes Cr(1) N(2) 2.054(2) . . yes Cr(1) C(15) 2.339(6) . . yes Cr(1) C(16) 2.319(5) . . yes Cr(1) C(17) 2.308(7) . . yes Cr(1) C(18) 2.322(5) . . yes Cr(1) C(19) 2.297(6) . . yes Cr(1) C(20) 2.318(6) . . yes Cr(1) C(21) 2.338(7) . . yes Cr(1) C(22) 2.330(6) . . yes Cr(1) C(23) 2.305(7) . . yes Si(1) N(1) 1.726(3) . . yes Si(1) C(8) 1.855(4) . . yes Si(1) C(9) 1.858(5) . . yes Si(1) C(10) 1.842(4) . . yes Si(2) N(2) 1.738(2) . . yes Si(2) C(11) 1.855(4) . . yes Si(2) C(12) 1.857(5) . . yes Si(2) C(13) 1.860(5) . . yes N(1) C(1) 1.332(4) . . yes N(2) C(1) 1.332(4) . . yes C(1) C(2) 1.498(4) . . yes C(2) C(3) 1.378(4) . . yes C(2) C(7) 1.375(5) . . yes C(3) C(4) 1.378(6) . . yes C(3) H(1) 0.98 . . no C(4) C(5) 1.358(7) . . yes C(4) H(2) 0.98 . . no C(5) C(6) 1.371(7) . . yes C(5) H(3) 0.98 . . no C(6) C(7) 1.370(5) . . yes C(6) H(4) 0.98 . . no C(7) H(5) 0.98 . . no C(8) H(6) 0.98 . . no C(8) H(7) 0.98 . . no C(8) H(8) 0.98 . . no C(9) H(9) 0.98 . . no C(9) H(10) 0.98 . . no C(9) H(11) 0.98 . . no C(10) H(12) 0.98 . . no C(10) H(13) 0.98 . . no C(10) H(14) 0.98 . . no C(11) H(15) 0.98 . . no C(11) H(16) 0.98 . . no C(11) H(17) 0.98 . . no C(12) H(18) 0.98 . . no C(12) H(19) 0.98 . . no C(12) H(20) 0.98 . . no C(13) H(21) 0.98 . . no C(13) H(22) 0.98 . . no C(13) H(23) 0.98 . . no C(14) C(15) 1.400(9) . . yes C(14) C(18) 1.400(9) . . yes C(14) H(24) 0.95(1) . . no C(14) C(19) 0.65(1) . . yes C(14) C(23) 0.84(1) . . yes C(14) H(29) 1.273(9) . . no C(15) C(16) 1.400(9) . . yes C(15) H(25) 0.95(1) . . no C(15) C(19) 0.83(1) . . yes C(15) C(20) 0.618(9) . . yes C(15) C(21) 1.814(8) . . yes C(15) H(30) 1.30(1) . . no C(16) C(17) 1.400(8) . . yes C(16) H(26) 0.950(8) . . no C(16) C(20) 0.91(1) . . yes C(16) C(21) 0.528(9) . . yes C(16) C(22) 1.754(9) . . yes C(16) H(31) 1.23(1) . . no C(17) C(18) 1.400(8) . . yes C(17) H(27) 0.950(6) . . no C(17) C(21) 0.962(9) . . yes C(17) C(22) 0.52(1) . . yes C(17) C(23) 1.798(9) . . yes C(17) H(32) 1.16(1) . . no C(18) H(28) 0.950(9) . . no C(18) C(22) 0.923(9) . . yes C(18) C(23) 0.60(1) . . yes C(18) H(33) 1.18(1) . . no C(19) C(20) 1.40(1) . . yes C(19) C(23) 1.40(1) . . yes C(19) H(29) 0.950(9) . . no C(20) C(21) 1.40(1) . . yes C(20) H(30) 0.95(1) . . no C(21) C(22) 1.40(1) . . yes C(21) H(31) 0.95(1) . . no C(22) C(23) 1.40(1) . . yes C(22) H(32) 0.95(1) . . no C(23) H(33) 0.950(8) . . no #-------------------------------------------------------------------------- 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Cr(1) N(2) 66.53(9) . . . yes N(1) Cr(1) C(15) 166.9(2) . . . yes N(1) Cr(1) C(16) 152.8(2) . . . yes N(1) Cr(1) C(17) 122.3(1) . . . yes N(1) Cr(1) C(18) 113.9(1) . . . yes N(1) Cr(1) C(19) 146.4(2) . . . yes N(1) Cr(1) C(20) 175.3(2) . . . yes N(1) Cr(1) C(21) 140.3(2) . . . yes N(1) Cr(1) C(22) 117.7(2) . . . yes N(1) Cr(1) C(23) 120.1(2) . . . yes N(2) Cr(1) C(15) 119.6(2) . . . yes N(2) Cr(1) C(16) 125.5(2) . . . yes N(2) Cr(1) C(17) 152.6(2) . . . yes N(2) Cr(1) C(18) 171.3(2) . . . yes N(2) Cr(1) C(19) 126.6(2) . . . yes N(2) Cr(1) C(20) 116.5(2) . . . yes N(2) Cr(1) C(21) 132.6(2) . . . yes N(2) Cr(1) C(22) 165.4(2) . . . yes N(2) Cr(1) C(23) 157.0(2) . . . yes C(15) Cr(1) C(16) 35.0(2) . . . yes C(15) Cr(1) C(17) 58.3(2) . . . yes C(15) Cr(1) C(18) 58.2(2) . . . yes C(15) Cr(1) C(19) 20.6(3) . . . yes C(15) Cr(1) C(20) 15.2(2) . . . yes C(15) Cr(1) C(21) 45.6(2) . . . yes C(15) Cr(1) C(22) 59.6(2) . . . yes C(15) Cr(1) C(23) 49.5(2) . . . yes C(16) Cr(1) C(17) 35.2(2) . . . yes C(16) Cr(1) C(18) 58.4(2) . . . yes C(16) Cr(1) C(19) 51.0(3) . . . yes C(16) Cr(1) C(20) 22.6(3) . . . yes C(16) Cr(1) C(21) 13.0(2) . . . yes C(16) Cr(1) C(22) 44.3(2) . . . yes C(16) Cr(1) C(23) 60.0(2) . . . yes C(17) Cr(1) C(18) 35.2(2) . . . yes C(17) Cr(1) C(19) 62.6(2) . . . yes C(17) Cr(1) C(20) 53.2(2) . . . yes C(17) Cr(1) C(21) 23.9(2) . . . yes C(17) Cr(1) C(22) 12.8(3) . . . yes C(17) Cr(1) C(23) 45.9(2) . . . yes C(18) Cr(1) C(19) 48.1(2) . . . yes C(18) Cr(1) C(20) 63.7(2) . . . yes C(18) Cr(1) C(21) 53.1(2) . . . yes C(18) Cr(1) C(22) 22.9(2) . . . yes C(18) Cr(1) C(23) 14.9(3) . . . yes C(19) Cr(1) C(20) 35.3(3) . . . yes C(19) Cr(1) C(21) 58.5(2) . . . yes C(19) Cr(1) C(22) 58.6(2) . . . yes C(19) Cr(1) C(23) 35.4(3) . . . yes C(20) Cr(1) C(21) 35.0(2) . . . yes C(20) Cr(1) C(22) 58.3(2) . . . yes C(20) Cr(1) C(23) 58.7(2) . . . yes C(21) Cr(1) C(22) 34.9(2) . . . yes C(21) Cr(1) C(23) 58.4(2) . . . yes C(22) Cr(1) C(23) 35.2(3) . . . yes N(1) Si(1) C(8) 106.1(2) . . . yes N(1) Si(1) C(9) 110.1(2) . . . yes N(1) Si(1) C(10) 114.3(2) . . . yes C(8) Si(1) C(9) 108.2(2) . . . yes C(8) Si(1) C(10) 107.4(2) . . . yes C(9) Si(1) C(10) 110.4(2) . . . yes N(2) Si(2) C(11) 113.5(2) . . . yes N(2) Si(2) C(12) 110.7(2) . . . yes N(2) Si(2) C(13) 105.2(2) . . . yes C(11) Si(2) C(12) 110.0(2) . . . yes C(11) Si(2) C(13) 108.1(2) . . . yes C(12) Si(2) C(13) 109.1(2) . . . yes Cr(1) N(1) Si(1) 137.1(1) . . . yes Cr(1) N(1) C(1) 89.6(2) . . . yes Si(1) N(1) C(1) 133.1(2) . . . yes Cr(1) N(2) Si(2) 138.1(1) . . . yes Cr(1) N(2) C(1) 89.0(2) . . . yes Si(2) N(2) C(1) 132.9(2) . . . yes N(1) C(1) N(2) 114.9(2) . . . yes N(1) C(1) C(2) 122.7(3) . . . yes N(2) C(1) C(2) 122.4(2) . . . yes C(1) C(2) C(3) 120.9(3) . . . yes C(1) C(2) C(7) 120.2(3) . . . yes C(3) C(2) C(7) 118.9(3) . . . yes C(2) C(3) C(4) 120.3(3) . . . yes C(2) C(3) H(1) 119.9 . . . no C(4) C(3) H(1) 119.8 . . . no C(3) C(4) C(5) 120.1(4) . . . yes C(3) C(4) H(2) 119.9 . . . no C(5) C(4) H(2) 119.9 . . . no C(4) C(5) C(6) 120.0(4) . . . yes C(4) C(5) H(3) 120.0 . . . no C(6) C(5) H(3) 120.0 . . . no C(5) C(6) C(7) 120.2(4) . . . yes C(5) C(6) H(4) 119.9 . . . no C(7) C(6) H(4) 119.9 . . . no C(2) C(7) C(6) 120.4(4) . . . yes C(2) C(7) H(5) 119.8 . . . no C(6) C(7) H(5) 119.8 . . . no Si(1) C(8) H(6) 109.4 . . . no Si(1) C(8) H(7) 109.4 . . . no Si(1) C(8) H(8) 109.4 . . . no H(6) C(8) H(7) 109.5 . . . no H(6) C(8) H(8) 109.6 . . . no H(7) C(8) H(8) 109.5 . . . no Si(1) C(9) H(9) 109.5 . . . no Si(1) C(9) H(10) 109.4 . . . no Si(1) C(9) H(11) 109.5 . . . no H(9) C(9) H(10) 109.5 . . . no H(9) C(9) H(11) 109.5 . . . no H(10) C(9) H(11) 109.4 . . . no Si(1) C(10) H(12) 109.5 . . . no Si(1) C(10) H(13) 109.5 . . . no Si(1) C(10) H(14) 109.4 . . . no H(12) C(10) H(13) 109.5 . . . no H(12) C(10) H(14) 109.4 . . . no H(13) C(10) H(14) 109.5 . . . no Si(2) C(11) H(15) 109.4 . . . no Si(2) C(11) H(16) 109.4 . . . no Si(2) C(11) H(17) 109.4 . . . no H(15) C(11) H(16) 109.6 . . . no H(15) C(11) H(17) 109.5 . . . no H(16) C(11) H(17) 109.5 . . . no Si(2) C(12) H(18) 109.4 . . . no Si(2) C(12) H(19) 109.4 . . . no Si(2) C(12) H(20) 109.4 . . . no H(18) C(12) H(19) 109.5 . . . no H(18) C(12) H(20) 109.6 . . . no H(19) C(12) H(20) 109.5 . . . no Si(2) C(13) H(21) 109.3 . . . no Si(2) C(13) H(22) 109.4 . . . no Si(2) C(13) H(23) 109.3 . . . no H(21) C(13) H(22) 109.7 . . . no H(21) C(13) H(23) 109.5 . . . no H(22) C(13) H(23) 109.6 . . . no C(15) C(14) C(18) 108.0(5) . . . yes C(15) C(14) H(24) 126.0(8) . . . no C(15) C(14) C(19) 21.7(7) . . . yes C(15) C(14) C(23) 118.7(7) . . . yes C(15) C(14) H(29) 67.9(7) . . . no C(18) C(14) H(24) 126.0(8) . . . no C(18) C(14) C(19) 128.9(8) . . . yes C(18) C(14) C(23) 10.7(5) . . . yes C(18) C(14) H(29) 173.8(7) . . . no H(24) C(14) C(19) 105(1) . . . no H(24) C(14) C(23) 115.3(9) . . . no H(24) C(14) H(29) 58.3(9) . . . no C(19) C(14) C(23) 140(1) . . . yes C(19) C(14) H(29) 46.6(9) . . . no C(23) C(14) H(29) 172(1) . . . no Cr(1) C(15) C(14) 72.7(3) . . . yes Cr(1) C(15) C(16) 71.7(3) . . . yes Cr(1) C(15) H(25) 121.4(7) . . . no Cr(1) C(15) C(19) 76.9(6) . . . yes Cr(1) C(15) C(20) 80.5(8) . . . yes Cr(1) C(15) C(21) 67.2(3) . . . yes Cr(1) C(15) H(30) 103.1(6) . . . no C(14) C(15) C(16) 108.0(5) . . . yes C(14) C(15) H(25) 126.0(9) . . . no C(14) C(15) C(19) 17.0(5) . . . yes C(14) C(15) C(20) 136(1) . . . yes C(14) C(15) C(21) 96.2(4) . . . yes C(14) C(15) H(30) 175.5(7) . . . no C(16) C(15) H(25) 126.0(9) . . . no C(16) C(15) C(19) 124.4(7) . . . yes C(16) C(15) C(20) 28.5(7) . . . yes C(16) C(15) C(21) 11.8(3) . . . yes C(16) C(15) H(30) 71.4(7) . . . no H(25) C(15) C(19) 109.4(9) . . . no H(25) C(15) C(20) 98(1) . . . no H(25) C(15) C(21) 137.8(9) . . . no H(25) C(15) H(30) 54.7(9) . . . no C(19) C(15) C(20) 151(1) . . . yes C(19) C(15) C(21) 112.6(6) . . . yes C(19) C(15) H(30) 161.9(9) . . . no C(20) C(15) C(21) 40.2(8) . . . yes C(20) C(15) H(30) 43(1) . . . no C(21) C(15) H(30) 83.2(7) . . . no Cr(1) C(16) C(15) 73.3(3) . . . yes Cr(1) C(16) C(17) 72.0(3) . . . yes Cr(1) C(16) H(26) 120.5(8) . . . no Cr(1) C(16) C(20) 78.7(5) . . . yes Cr(1) C(16) C(21) 85.6(9) . . . yes Cr(1) C(16) C(22) 68.2(3) . . . yes Cr(1) C(16) H(31) 108.6(6) . . . no C(15) C(16) C(17) 108.0(5) . . . yes C(15) C(16) H(26) 126(1) . . . no C(15) C(16) C(20) 19.0(5) . . . yes C(15) C(16) C(21) 135(1) . . . yes C(15) C(16) C(22) 94.2(4) . . . yes C(15) C(16) H(31) 177.7(7) . . . no C(17) C(16) H(26) 126(1) . . . no C(17) C(16) C(20) 126.5(6) . . . yes C(17) C(16) C(21) 27.3(8) . . . yes C(17) C(16) C(22) 13.9(3) . . . yes C(17) C(16) H(31) 74.0(6) . . . no H(26) C(16) C(20) 107(1) . . . no H(26) C(16) C(21) 99(1) . . . no H(26) C(16) C(22) 140(1) . . . no H(26) C(16) H(31) 52.0(9) . . . no C(20) C(16) C(21) 154(1) . . . yes C(20) C(16) C(22) 112.8(6) . . . yes C(20) C(16) H(31) 159.2(8) . . . no C(21) C(16) C(22) 41.2(8) . . . yes C(21) C(16) H(31) 47(1) . . . no C(22) C(16) H(31) 87.8(6) . . . no Cr(1) C(17) C(16) 72.8(3) . . . yes Cr(1) C(17) C(18) 72.9(3) . . . yes Cr(1) C(17) H(27) 120.1(8) . . . no Cr(1) C(17) C(21) 79.8(6) . . . yes Cr(1) C(17) C(22) 86(1) . . . yes Cr(1) C(17) C(23) 67.0(3) . . . yes Cr(1) C(17) H(32) 111.6(7) . . . no C(16) C(17) C(18) 108.0(4) . . . yes C(16) C(17) H(27) 126(1) . . . no C(16) C(17) C(21) 14.6(5) . . . yes C(16) C(17) C(22) 125.5(9) . . . yes C(16) C(17) C(23) 91.8(4) . . . yes C(16) C(17) H(32) 175.0(8) . . . no C(18) C(17) H(27) 126(1) . . . no C(18) C(17) C(21) 122.6(6) . . . yes C(18) C(17) C(22) 18.6(8) . . . yes C(18) C(17) C(23) 16.2(3) . . . yes C(18) C(17) H(32) 71.8(7) . . . no H(27) C(17) C(21) 111(1) . . . no H(27) C(17) C(22) 108(1) . . . no H(27) C(17) C(23) 142(1) . . . no H(27) C(17) H(32) 54.5(9) . . . no C(21) C(17) C(22) 140(1) . . . yes C(21) C(17) C(23) 106.3(5) . . . yes C(21) C(17) H(32) 164.7(9) . . . no C(22) C(17) C(23) 34.3(8) . . . yes C(22) C(17) H(32) 54(1) . . . no C(23) C(17) H(32) 87.9(7) . . . no Cr(1) C(18) C(14) 73.3(3) . . . yes Cr(1) C(18) C(17) 71.9(3) . . . yes Cr(1) C(18) H(28) 120.6(7) . . . no Cr(1) C(18) C(22) 79.1(5) . . . yes Cr(1) C(18) C(23) 81.0(8) . . . yes Cr(1) C(18) H(33) 107.3(6) . . . no C(14) C(18) C(17) 108.0(5) . . . yes C(14) C(18) H(28) 126.0(9) . . . no C(14) C(18) C(22) 117.8(7) . . . yes C(14) C(18) C(23) 15.0(6) . . . yes C(14) C(18) H(33) 67.7(7) . . . no C(17) C(18) H(28) 126(1) . . . no C(17) C(18) C(22) 10.3(5) . . . yes C(17) C(18) C(23) 123.0(8) . . . yes C(17) C(18) H(33) 175.5(9) . . . no H(28) C(18) C(22) 116(1) . . . no H(28) C(18) C(23) 111(1) . . . no H(28) C(18) H(33) 58(1) . . . no C(22) C(18) C(23) 132.7(9) . . . yes C(22) C(18) H(33) 173.0(9) . . . no C(23) C(18) H(33) 52.7(9) . . . no Cr(1) C(19) C(14) 85.7(7) . . . yes Cr(1) C(19) C(15) 82.6(6) . . . yes Cr(1) C(19) H(24) 107.5(6) . . . no Cr(1) C(19) C(20) 73.2(4) . . . yes Cr(1) C(19) C(23) 72.6(4) . . . yes Cr(1) C(19) H(29) 120.1(9) . . . no C(14) C(19) C(15) 141(1) . . . yes C(14) C(19) H(24) 45.6(8) . . . no C(14) C(19) C(20) 130.5(8) . . . yes C(14) C(19) C(23) 22.8(6) . . . yes C(14) C(19) H(29) 103(1) . . . no C(15) C(19) H(24) 169.3(8) . . . no C(15) C(19) C(20) 12.4(5) . . . yes C(15) C(19) C(23) 119.3(7) . . . yes C(15) C(19) H(29) 114(1) . . . no H(24) C(19) C(20) 175.5(7) . . . no H(24) C(19) C(23) 68.3(6) . . . no H(24) C(19) H(29) 58(1) . . . no C(20) C(19) C(23) 108.0(5) . . . yes C(20) C(19) H(29) 126(1) . . . no C(23) C(19) H(29) 126(1) . . . no Cr(1) C(20) C(15) 84.3(8) . . . yes Cr(1) C(20) C(16) 78.8(5) . . . yes Cr(1) C(20) H(25) 109.6(6) . . . no Cr(1) C(20) C(19) 71.5(4) . . . yes Cr(1) C(20) C(21) 73.3(4) . . . yes Cr(1) C(20) H(30) 120.9(7) . . . no C(15) C(20) C(16) 132(1) . . . yes C(15) C(20) H(25) 51.5(9) . . . no C(15) C(20) C(19) 16.8(7) . . . yes C(15) C(20) C(21) 123(1) . . . yes C(15) C(20) H(30) 110(1) . . . no C(16) C(20) H(25) 171.6(9) . . . no C(16) C(20) C(19) 117.5(7) . . . yes C(16) C(20) C(21) 9.6(4) . . . yes C(16) C(20) H(30) 116(1) . . . no H(25) C(20) C(19) 67.4(7) . . . no H(25) C(20) C(21) 172.6(7) . . . no H(25) C(20) H(30) 59(1) . . . no C(19) C(20) C(21) 108.0(5) . . . yes C(19) C(20) H(30) 126(1) . . . no C(21) C(20) H(30) 126(1) . . . no Cr(1) C(21) C(15) 67.2(3) . . . yes Cr(1) C(21) C(16) 81.4(9) . . . yes Cr(1) C(21) C(17) 76.3(5) . . . yes Cr(1) C(21) H(26) 108.5(6) . . . no Cr(1) C(21) C(20) 71.7(4) . . . yes Cr(1) C(21) C(22) 72.2(4) . . . yes Cr(1) C(21) H(31) 121.8(8) . . . no C(15) C(21) C(16) 32.9(8) . . . yes C(15) C(21) C(17) 105.2(6) . . . yes C(15) C(21) H(26) 87.3(7) . . . no C(15) C(21) C(20) 16.5(3) . . . yes C(15) C(21) C(22) 91.6(5) . . . yes C(15) C(21) H(31) 142.3(9) . . . no C(16) C(21) C(17) 138(1) . . . yes C(16) C(21) H(26) 54(1) . . . no C(16) C(21) C(20) 16.6(7) . . . yes C(16) C(21) C(22) 124(1) . . . yes C(16) C(21) H(31) 109(1) . . . no C(17) C(21) H(26) 167.4(9) . . . no C(17) C(21) C(20) 121.5(7) . . . yes C(17) C(21) C(22) 13.8(4) . . . yes C(17) C(21) H(31) 112.4(9) . . . no H(26) C(21) C(20) 71.0(7) . . . no H(26) C(21) C(22) 178.3(9) . . . no H(26) C(21) H(31) 55.0(9) . . . no C(20) C(21) C(22) 108.0(5) . . . yes C(20) C(21) H(31) 126.0(9) . . . no C(22) C(21) H(31) 126.0(9) . . . no Cr(1) C(22) C(16) 67.5(3) . . . yes Cr(1) C(22) C(17) 81(1) . . . yes Cr(1) C(22) C(18) 78.0(5) . . . yes Cr(1) C(22) H(27) 105.5(6) . . . no Cr(1) C(22) C(21) 72.9(4) . . . yes Cr(1) C(22) C(23) 71.4(4) . . . yes Cr(1) C(22) H(32) 121.4(8) . . . no C(16) C(22) C(17) 40.5(8) . . . yes C(16) C(22) C(18) 111.9(7) . . . yes C(16) C(22) H(27) 88.3(7) . . . no C(16) C(22) C(21) 14.4(3) . . . yes C(16) C(22) C(23) 93.6(5) . . . yes C(16) C(22) H(32) 140(1) . . . no C(17) C(22) C(18) 151(1) . . . yes C(17) C(22) H(27) 47.9(9) . . . no C(17) C(22) C(21) 26.3(7) . . . yes C(17) C(22) C(23) 134(1) . . . yes C(17) C(22) H(32) 100(1) . . . no C(18) C(22) H(27) 159(1) . . . no C(18) C(22) C(21) 126.2(7) . . . yes C(18) C(22) C(23) 18.3(5) . . . yes C(18) C(22) H(32) 108(1) . . . no H(27) C(22) C(21) 73.9(7) . . . no H(27) C(22) C(23) 175.3(8) . . . no H(27) C(22) H(32) 52.3(9) . . . no C(21) C(22) C(23) 108.0(5) . . . yes C(21) C(22) H(32) 126(1) . . . no C(23) C(22) H(32) 126(1) . . . no Cr(1) C(23) C(14) 82.1(6) . . . yes Cr(1) C(23) C(17) 67.1(3) . . . yes Cr(1) C(23) C(18) 84.2(9) . . . yes Cr(1) C(23) H(28) 105.2(6) . . . no Cr(1) C(23) C(19) 72.0(4) . . . yes Cr(1) C(23) C(22) 73.4(4) . . . yes Cr(1) C(23) H(33) 120.4(8) . . . no C(14) C(23) C(17) 113.5(6) . . . yes C(14) C(23) C(18) 154(1) . . . yes C(14) C(23) H(28) 162.3(9) . . . no C(14) C(23) C(19) 17.7(5) . . . yes C(14) C(23) C(22) 125.5(7) . . . yes C(14) C(23) H(33) 108(1) . . . no C(17) C(23) C(18) 40.8(6) . . . yes C(17) C(23) H(28) 84.1(7) . . . no C(17) C(23) C(19) 96.0(4) . . . yes C(17) C(23) C(22) 12.1(4) . . . yes C(17) C(23) H(33) 138(1) . . . no C(18) C(23) H(28) 43.3(7) . . . no C(18) C(23) C(19) 136.7(9) . . . yes C(18) C(23) C(22) 29.0(6) . . . yes C(18) C(23) H(33) 97(1) . . . no H(28) C(23) C(19) 176.8(7) . . . no H(28) C(23) C(22) 72.2(7) . . . no H(28) C(23) H(33) 54(1) . . . no C(19) C(23) C(22) 108.0(5) . . . yes C(19) C(23) H(33) 126(1) . . . no C(22) C(23) H(33) 126(1) . . . no #-------------------------------------------------------------------------- loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cr(1) N(1) Si(1) C(8) . . . . -24.4(3) no Cr(1) N(1) Si(1) C(9) . . . . 92.4(3) no Cr(1) N(1) Si(1) C(10) . . . . -142.6(2) no Cr(1) N(1) C(1) N(2) . . . . -0.5(3) no Cr(1) N(1) C(1) C(2) . . . . 179.8(3) no Cr(1) N(2) Si(2) C(11) . . . . -140.3(2) no Cr(1) N(2) Si(2) C(12) . . . . 95.3(3) no Cr(1) N(2) Si(2) C(13) . . . . -22.4(3) no Cr(1) N(2) C(1) N(1) . . . . 0.5(3) no Cr(1) N(2) C(1) C(2) . . . . -179.8(3) no Cr(1) C(15) C(14) C(18) . . . . 63.4(4) no Cr(1) C(15) C(14) C(19) . . . . -102(2) no Cr(1) C(15) C(14) C(23) . . . . 64.1(8) no Cr(1) C(15) C(16) C(17) . . . . -64.1(4) no Cr(1) C(15) C(16) C(20) . . . . 104(2) no Cr(1) C(15) C(16) C(21) . . . . -65(2) no Cr(1) C(15) C(16) C(22) . . . . -65.7(3) no Cr(1) C(15) C(19) C(14) . . . . 74(2) no Cr(1) C(15) C(19) C(20) . . . . 40(2) no Cr(1) C(15) C(19) C(23) . . . . 65.2(7) no Cr(1) C(15) C(20) C(16) . . . . -69(1) no Cr(1) C(15) C(20) C(19) . . . . -39(2) no Cr(1) C(15) C(20) C(21) . . . . -65.8(8) no Cr(1) C(15) C(21) C(16) . . . . 111(2) no Cr(1) C(15) C(21) C(17) . . . . -67.6(6) no Cr(1) C(15) C(21) C(20) . . . . 103(1) no Cr(1) C(15) C(21) C(22) . . . . -69.9(4) no Cr(1) C(16) C(15) C(14) . . . . 64.1(4) no Cr(1) C(16) C(15) C(19) . . . . 58.9(9) no Cr(1) C(16) C(15) C(20) . . . . -104(2) no Cr(1) C(16) C(15) C(21) . . . . 65(2) no Cr(1) C(16) C(17) C(18) . . . . -64.9(4) no Cr(1) C(16) C(17) C(21) . . . . 117(2) no Cr(1) C(16) C(17) C(22) . . . . -72(1) no Cr(1) C(16) C(17) C(23) . . . . -65.2(3) no Cr(1) C(16) C(20) C(15) . . . . 71(1) no Cr(1) C(16) C(20) C(19) . . . . 62.1(6) no Cr(1) C(16) C(20) C(21) . . . . 54(3) no Cr(1) C(16) C(21) C(15) . . . . -61(1) no Cr(1) C(16) C(21) C(17) . . . . -58(2) no Cr(1) C(16) C(21) C(20) . . . . -53(3) no Cr(1) C(16) C(21) C(22) . . . . -61(1) no Cr(1) C(16) C(22) C(17) . . . . 103(2) no Cr(1) C(16) C(22) C(18) . . . . -65.9(6) no Cr(1) C(16) C(22) C(21) . . . . 109(1) no Cr(1) C(16) C(22) C(23) . . . . -68.2(4) no Cr(1) C(17) C(16) C(15) . . . . 64.9(4) no Cr(1) C(17) C(16) C(20) . . . . 60.1(8) no Cr(1) C(17) C(16) C(21) . . . . -117(2) no Cr(1) C(17) C(16) C(22) . . . . 72(1) no Cr(1) C(17) C(18) C(14) . . . . -64.9(4) no Cr(1) C(17) C(18) C(22) . . . . 133(3) no Cr(1) C(17) C(18) C(23) . . . . -66(1) no Cr(1) C(17) C(21) C(15) . . . . 61.3(4) no Cr(1) C(17) C(21) C(16) . . . . 60(2) no Cr(1) C(17) C(21) C(20) . . . . 58.1(7) no Cr(1) C(17) C(21) C(22) . . . . 71(2) no Cr(1) C(17) C(22) C(16) . . . . -66(1) no Cr(1) C(17) C(22) C(18) . . . . -44(3) no Cr(1) C(17) C(22) C(21) . . . . -69(2) no Cr(1) C(17) C(22) C(23) . . . . -54(1) no Cr(1) C(17) C(23) C(14) . . . . -69.7(8) no Cr(1) C(17) C(23) C(18) . . . . 109(1) no Cr(1) C(17) C(23) C(19) . . . . -67.6(4) no Cr(1) C(17) C(23) C(22) . . . . 119(2) no Cr(1) C(18) C(14) C(15) . . . . -63.9(4) no Cr(1) C(18) C(14) C(19) . . . . -57(1) no Cr(1) C(18) C(14) C(23) . . . . 119(3) no Cr(1) C(18) C(17) C(16) . . . . 64.9(5) no Cr(1) C(18) C(17) C(21) . . . . 65.5(8) no Cr(1) C(18) C(17) C(22) . . . . -133(3) no Cr(1) C(18) C(17) C(23) . . . . 66(1) no Cr(1) C(18) C(22) C(16) . . . . 59.6(5) no Cr(1) C(18) C(22) C(17) . . . . 45(3) no Cr(1) C(18) C(22) C(21) . . . . 58.1(7) no Cr(1) C(18) C(22) C(23) . . . . 67(1) no Cr(1) C(18) C(23) C(14) . . . . -58(3) no Cr(1) C(18) C(23) C(17) . . . . -61.4(8) no Cr(1) C(18) C(23) C(19) . . . . -56(1) no Cr(1) C(18) C(23) C(22) . . . . -66(1) no Cr(1) C(19) C(14) C(15) . . . . 72(2) no Cr(1) C(19) C(14) C(18) . . . . 55(1) no Cr(1) C(19) C(14) C(23) . . . . 53(2) no Cr(1) C(19) C(15) C(14) . . . . -74(2) no Cr(1) C(19) C(15) C(16) . . . . -56.6(7) no Cr(1) C(19) C(15) C(20) . . . . -40(2) no Cr(1) C(19) C(15) C(21) . . . . -58.1(5) no Cr(1) C(19) C(20) C(15) . . . . 138(2) no Cr(1) C(19) C(20) C(16) . . . . -66.1(7) no Cr(1) C(19) C(20) C(21) . . . . -64.7(5) no Cr(1) C(19) C(23) C(14) . . . . -123(2) no Cr(1) C(19) C(23) C(17) . . . . 63.6(3) no Cr(1) C(19) C(23) C(18) . . . . 60(2) no Cr(1) C(19) C(23) C(22) . . . . 65.1(5) no Cr(1) C(20) C(15) C(14) . . . . 53(1) no Cr(1) C(20) C(15) C(16) . . . . 69(1) no Cr(1) C(20) C(15) C(19) . . . . 39(2) no Cr(1) C(20) C(15) C(21) . . . . 65.8(8) no Cr(1) C(20) C(16) C(15) . . . . -71(1) no Cr(1) C(20) C(16) C(17) . . . . -57.2(7) no Cr(1) C(20) C(16) C(21) . . . . -54(3) no Cr(1) C(20) C(16) C(22) . . . . -60.3(5) no Cr(1) C(20) C(19) C(14) . . . . 69(1) no Cr(1) C(20) C(19) C(15) . . . . -138(2) no Cr(1) C(20) C(19) C(23) . . . . 64.7(5) no Cr(1) C(20) C(21) C(15) . . . . -71(1) no Cr(1) C(20) C(21) C(16) . . . . 124(3) no Cr(1) C(20) C(21) C(17) . . . . -60.3(8) no Cr(1) C(20) C(21) C(22) . . . . -63.6(5) no Cr(1) C(21) C(15) C(14) . . . . 68.2(4) no Cr(1) C(21) C(15) C(16) . . . . -111(2) no Cr(1) C(21) C(15) C(19) . . . . 63.7(7) no Cr(1) C(21) C(15) C(20) . . . . -103(1) no Cr(1) C(21) C(16) C(15) . . . . 61(1) no Cr(1) C(21) C(16) C(17) . . . . 58(2) no Cr(1) C(21) C(16) C(20) . . . . 53(3) no Cr(1) C(21) C(16) C(22) . . . . 61(1) no Cr(1) C(21) C(17) C(16) . . . . -60(2) no Cr(1) C(21) C(17) C(18) . . . . -62.1(7) no Cr(1) C(21) C(17) C(22) . . . . -71(2) no Cr(1) C(21) C(17) C(23) . . . . -62.2(4) no Cr(1) C(21) C(20) C(15) . . . . 71(1) no Cr(1) C(21) C(20) C(16) . . . . -124(3) no Cr(1) C(21) C(20) C(19) . . . . 63.6(5) no Cr(1) C(21) C(22) C(16) . . . . -66(1) no Cr(1) C(21) C(22) C(17) . . . . 105(2) no Cr(1) C(21) C(22) C(18) . . . . -60.4(8) no Cr(1) C(21) C(22) C(23) . . . . -63.2(5) no Cr(1) C(22) C(16) C(15) . . . . 70.2(3) no Cr(1) C(22) C(16) C(17) . . . . -103(2) no Cr(1) C(22) C(16) C(20) . . . . 66.6(7) no Cr(1) C(22) C(16) C(21) . . . . -109(1) no Cr(1) C(22) C(17) C(16) . . . . 66(1) no Cr(1) C(22) C(17) C(18) . . . . 44(3) no Cr(1) C(22) C(17) C(21) . . . . 69(2) no Cr(1) C(22) C(17) C(23) . . . . 54(1) no Cr(1) C(22) C(18) C(14) . . . . -64.4(6) no Cr(1) C(22) C(18) C(17) . . . . -45(3) no Cr(1) C(22) C(18) C(23) . . . . -67(1) no Cr(1) C(22) C(21) C(15) . . . . 65.4(3) no Cr(1) C(22) C(21) C(16) . . . . 66(1) no Cr(1) C(22) C(21) C(17) . . . . -105(2) no Cr(1) C(22) C(21) C(20) . . . . 63.2(5) no Cr(1) C(22) C(23) C(14) . . . . -67.1(9) no Cr(1) C(22) C(23) C(17) . . . . -57(2) no Cr(1) C(22) C(23) C(18) . . . . 109(2) no Cr(1) C(22) C(23) C(19) . . . . -64.2(5) no Cr(1) C(23) C(14) C(15) . . . . -61.6(6) no Cr(1) C(23) C(14) C(18) . . . . -58(3) no Cr(1) C(23) C(14) C(19) . . . . -54(2) no Cr(1) C(23) C(17) C(16) . . . . 70.5(4) no Cr(1) C(23) C(17) C(18) . . . . -109(1) no Cr(1) C(23) C(17) C(21) . . . . 71.1(6) no Cr(1) C(23) C(17) C(22) . . . . -119(2) no Cr(1) C(23) C(18) C(14) . . . . 58(3) no Cr(1) C(23) C(18) C(17) . . . . 61.4(8) no Cr(1) C(23) C(18) C(22) . . . . 66(1) no Cr(1) C(23) C(19) C(14) . . . . 123(2) no Cr(1) C(23) C(19) C(15) . . . . -70.6(8) no Cr(1) C(23) C(19) C(20) . . . . -65.1(4) no Cr(1) C(23) C(22) C(16) . . . . 64.8(3) no Cr(1) C(23) C(22) C(17) . . . . 57(2) no Cr(1) C(23) C(22) C(18) . . . . -109(2) no Cr(1) C(23) C(22) C(21) . . . . 64.2(5) no Si(1) N(1) Cr(1) N(2) . . . . 176.1(2) no Si(1) N(1) Cr(1) C(15) . . . . -63.3(7) no Si(1) N(1) Cr(1) C(16) . . . . 53.5(4) no Si(1) N(1) Cr(1) C(17) . . . . 25.5(3) no Si(1) N(1) Cr(1) C(18) . . . . -13.5(3) no Si(1) N(1) Cr(1) C(19) . . . . -62.6(4) no Si(1) N(1) Cr(1) C(20) . . . . 45(2) no Si(1) N(1) Cr(1) C(21) . . . . 46.8(4) no Si(1) N(1) Cr(1) C(22) . . . . 11.6(3) no Si(1) N(1) Cr(1) C(23) . . . . -28.7(3) no Si(1) N(1) C(1) N(2) . . . . -176.5(2) no Si(1) N(1) C(1) C(2) . . . . 3.7(5) no Si(2) N(2) Cr(1) N(1) . . . . 177.1(2) no Si(2) N(2) Cr(1) C(15) . . . . 10.1(3) no Si(2) N(2) Cr(1) C(16) . . . . -31.1(3) no Si(2) N(2) Cr(1) C(17) . . . . -67.5(4) no Si(2) N(2) Cr(1) C(18) . . . . 83(1) no Si(2) N(2) Cr(1) C(19) . . . . 33.2(4) no Si(2) N(2) Cr(1) C(20) . . . . -6.9(3) no Si(2) N(2) Cr(1) C(21) . . . . -45.2(3) no Si(2) N(2) Cr(1) C(22) . . . . -72.7(8) no Si(2) N(2) Cr(1) C(23) . . . . 65.0(4) no Si(2) N(2) C(1) N(1) . . . . -177.2(2) no Si(2) N(2) C(1) C(2) . . . . 2.6(5) no N(1) Cr(1) N(2) C(1) . . . . -0.3(2) no N(1) Cr(1) C(15) C(14) . . . . 18.2(9) no N(1) Cr(1) C(15) C(16) . . . . 134.6(6) no N(1) Cr(1) C(15) C(19) . . . . 1(1) no N(1) Cr(1) C(15) C(20) . . . . 162.6(7) no N(1) Cr(1) C(15) C(21) . . . . 122.9(6) no N(1) Cr(1) C(16) C(15) . . . . -159.4(3) no N(1) Cr(1) C(16) C(17) . . . . -43.5(5) no N(1) Cr(1) C(16) C(20) . . . . -178.2(4) no N(1) Cr(1) C(16) C(21) . . . . -19(1) no N(1) Cr(1) C(16) C(22) . . . . -57.8(5) no N(1) Cr(1) C(17) C(16) . . . . 158.1(3) no N(1) Cr(1) C(17) C(18) . . . . -86.2(3) no N(1) Cr(1) C(17) C(21) . . . . 145.0(4) no N(1) Cr(1) C(17) C(22) . . . . -72.7(8) no N(1) Cr(1) C(17) C(23) . . . . -102.3(3) no N(1) Cr(1) C(18) C(14) . . . . -131.3(3) no N(1) Cr(1) C(18) C(17) . . . . 112.8(3) no N(1) Cr(1) C(18) C(22) . . . . 105.1(5) no N(1) Cr(1) C(18) C(23) . . . . -118.0(6) no N(1) Cr(1) C(19) C(14) . . . . 37.5(9) no N(1) Cr(1) C(19) C(15) . . . . -179.5(4) no N(1) Cr(1) C(19) C(20) . . . . 172.2(3) no N(1) Cr(1) C(19) C(23) . . . . 56.5(5) no N(1) Cr(1) C(20) C(15) . . . . -125(2) no N(1) Cr(1) C(20) C(16) . . . . 10(2) no N(1) Cr(1) C(20) C(19) . . . . -114(2) no N(1) Cr(1) C(20) C(21) . . . . 2(2) no N(1) Cr(1) C(21) C(15) . . . . -162.7(2) no N(1) Cr(1) C(21) C(16) . . . . 166.3(8) no N(1) Cr(1) C(21) C(17) . . . . -49.4(6) no N(1) Cr(1) C(21) C(20) . . . . -179.7(3) no N(1) Cr(1) C(21) C(22) . . . . -63.1(4) no N(1) Cr(1) C(22) C(16) . . . . 154.1(3) no N(1) Cr(1) C(22) C(17) . . . . 114.3(8) no N(1) Cr(1) C(22) C(18) . . . . -86.0(6) no N(1) Cr(1) C(22) C(21) . . . . 139.9(3) no N(1) Cr(1) C(22) C(23) . . . . -103.7(4) no N(1) Cr(1) C(23) C(14) . . . . -132.9(5) no N(1) Cr(1) C(23) C(17) . . . . 107.4(2) no N(1) Cr(1) C(23) C(18) . . . . 68.9(6) no N(1) Cr(1) C(23) C(19) . . . . -147.8(4) no N(1) Cr(1) C(23) C(22) . . . . 96.4(4) no N(1) C(1) C(2) C(3) . . . . 69.2(4) no N(1) C(1) C(2) C(7) . . . . -109.2(4) no N(2) Cr(1) N(1) C(1) . . . . 0.3(2) no N(2) Cr(1) C(15) C(14) . . . . 133.0(3) no N(2) Cr(1) C(15) C(16) . . . . -110.6(3) no N(2) Cr(1) C(15) C(19) . . . . 115.9(5) no N(2) Cr(1) C(15) C(20) . . . . -82.6(8) no N(2) Cr(1) C(15) C(21) . . . . -122.3(3) no N(2) Cr(1) C(16) C(15) . . . . 92.3(4) no N(2) Cr(1) C(16) C(17) . . . . -151.8(3) no N(2) Cr(1) C(16) C(20) . . . . 73.5(6) no N(2) Cr(1) C(16) C(21) . . . . -127.6(9) no N(2) Cr(1) C(16) C(22) . . . . -166.1(2) no N(2) Cr(1) C(17) C(16) . . . . 56.8(4) no N(2) Cr(1) C(17) C(18) . . . . 172.4(3) no N(2) Cr(1) C(17) C(21) . . . . 43.6(5) no N(2) Cr(1) C(17) C(22) . . . . -174.1(8) no N(2) Cr(1) C(17) C(23) . . . . 156.3(3) no N(2) Cr(1) C(18) C(14) . . . . -41(1) no N(2) Cr(1) C(18) C(17) . . . . -156.5(8) no N(2) Cr(1) C(18) C(22) . . . . -164.2(8) no N(2) Cr(1) C(18) C(23) . . . . -27(1) no N(2) Cr(1) C(19) C(14) . . . . 140.1(7) no N(2) Cr(1) C(19) C(15) . . . . -76.9(6) no N(2) Cr(1) C(19) C(20) . . . . -85.1(4) no N(2) Cr(1) C(19) C(23) . . . . 159.2(3) no N(2) Cr(1) C(20) C(15) . . . . 105.4(8) no N(2) Cr(1) C(20) C(16) . . . . -119.2(5) no N(2) Cr(1) C(20) C(19) . . . . 116.5(3) no N(2) Cr(1) C(20) C(21) . . . . -127.3(3) no N(2) Cr(1) C(21) C(15) . . . . 92.2(3) no N(2) Cr(1) C(21) C(16) . . . . 61(1) no N(2) Cr(1) C(21) C(17) . . . . -154.5(4) no N(2) Cr(1) C(21) C(20) . . . . 75.2(4) no N(2) Cr(1) C(21) C(22) . . . . -168.2(3) no N(2) Cr(1) C(22) C(16) . . . . 50.6(8) no N(2) Cr(1) C(22) C(17) . . . . 11(1) no N(2) Cr(1) C(22) C(18) . . . . 170.6(5) no N(2) Cr(1) C(22) C(21) . . . . 36.4(9) no N(2) Cr(1) C(22) C(23) . . . . 152.8(6) no N(2) Cr(1) C(23) C(14) . . . . -32.1(7) no N(2) Cr(1) C(23) C(17) . . . . -151.8(3) no N(2) Cr(1) C(23) C(18) . . . . 169.7(5) no N(2) Cr(1) C(23) C(19) . . . . -47.0(5) no N(2) Cr(1) C(23) C(22) . . . . -162.8(4) no N(2) C(1) C(2) C(3) . . . . -110.5(4) no N(2) C(1) C(2) C(7) . . . . 71.1(4) no C(1) N(1) Cr(1) C(15) . . . . 120.9(7) no C(1) N(1) Cr(1) C(16) . . . . -122.2(4) no C(1) N(1) Cr(1) C(17) . . . . -150.3(2) no C(1) N(1) Cr(1) C(18) . . . . 170.8(2) no C(1) N(1) Cr(1) C(19) . . . . 121.6(3) no C(1) N(1) Cr(1) C(20) . . . . -131(2) no C(1) N(1) Cr(1) C(21) . . . . -128.9(3) no C(1) N(1) Cr(1) C(22) . . . . -164.1(2) no C(1) N(1) Cr(1) C(23) . . . . 155.6(3) no C(1) N(1) Si(1) C(8) . . . . 149.8(3) no C(1) N(1) Si(1) C(9) . . . . -93.4(3) no C(1) N(1) Si(1) C(10) . . . . 31.6(3) no C(1) N(2) Cr(1) C(15) . . . . -167.4(2) no C(1) N(2) Cr(1) C(16) . . . . 151.4(3) no C(1) N(2) Cr(1) C(17) . . . . 115.1(3) no C(1) N(2) Cr(1) C(18) . . . . -95(1) no C(1) N(2) Cr(1) C(19) . . . . -144.2(3) no C(1) N(2) Cr(1) C(20) . . . . 175.7(2) no C(1) N(2) Cr(1) C(21) . . . . 137.4(3) no C(1) N(2) Cr(1) C(22) . . . . 109.9(7) no C(1) N(2) Cr(1) C(23) . . . . -112.4(4) no C(1) N(2) Si(2) C(11) . . . . 36.2(3) no C(1) N(2) Si(2) C(12) . . . . -88.2(3) no C(1) N(2) Si(2) C(13) . . . . 154.1(3) no C(1) C(2) C(3) C(4) . . . . -179.3(3) no C(1) C(2) C(7) C(6) . . . . 178.8(3) no C(2) C(3) C(4) C(5) . . . . 1.1(7) no C(2) C(7) C(6) C(5) . . . . 0.0(7) no C(3) C(2) C(7) C(6) . . . . 0.4(5) no C(3) C(4) C(5) C(6) . . . . -0.7(7) no C(4) C(3) C(2) C(7) . . . . -0.9(5) no C(4) C(5) C(6) C(7) . . . . 0.1(7) no C(14) C(15) Cr(1) C(16) . . . . -116.4(5) no C(14) C(15) Cr(1) C(17) . . . . -78.8(4) no C(14) C(15) Cr(1) C(18) . . . . -37.2(3) no C(14) C(15) Cr(1) C(19) . . . . 17.1(5) no C(14) C(15) Cr(1) C(20) . . . . -144.4(9) no C(14) C(15) Cr(1) C(21) . . . . -104.7(4) no C(14) C(15) Cr(1) C(22) . . . . -63.9(4) no C(14) C(15) Cr(1) C(23) . . . . -22.1(4) no C(14) C(15) C(16) C(17) . . . . 0.0(7) no C(14) C(15) C(16) C(20) . . . . 168(2) no C(14) C(15) C(16) C(21) . . . . -1(2) no C(14) C(15) C(16) C(22) . . . . -1.7(6) no C(14) C(15) C(19) C(20) . . . . -34(4) no C(14) C(15) C(19) C(23) . . . . -8(1) no C(14) C(15) C(20) C(16) . . . . -16(2) no C(14) C(15) C(20) C(19) . . . . 13(2) no C(14) C(15) C(20) C(21) . . . . -13(2) no C(14) C(15) C(21) C(16) . . . . 179(2) no C(14) C(15) C(21) C(17) . . . . 0.6(7) no C(14) C(15) C(21) C(20) . . . . 171(1) no C(14) C(15) C(21) C(22) . . . . -1.7(5) no C(14) C(18) Cr(1) C(15) . . . . 37.0(3) no C(14) C(18) Cr(1) C(16) . . . . 78.4(4) no C(14) C(18) Cr(1) C(17) . . . . 116.0(4) no C(14) C(18) Cr(1) C(19) . . . . 14.5(4) no C(14) C(18) Cr(1) C(20) . . . . 53.3(3) no C(14) C(18) Cr(1) C(21) . . . . 92.7(4) no C(14) C(18) Cr(1) C(22) . . . . 123.6(7) no C(14) C(18) Cr(1) C(23) . . . . -13.2(6) no C(14) C(18) C(17) C(16) . . . . 0.0(7) no C(14) C(18) C(17) C(21) . . . . 1(1) no C(14) C(18) C(17) C(22) . . . . 162(3) no C(14) C(18) C(17) C(23) . . . . 1.0(9) no C(14) C(18) C(22) C(16) . . . . -4.8(9) no C(14) C(18) C(22) C(17) . . . . -20(3) no C(14) C(18) C(22) C(21) . . . . -6(1) no C(14) C(18) C(22) C(23) . . . . 2(1) no C(14) C(18) C(23) C(17) . . . . -4(4) no C(14) C(18) C(23) C(19) . . . . 2(2) no C(14) C(18) C(23) C(22) . . . . -8(4) no C(14) C(19) Cr(1) C(15) . . . . -143(1) no C(14) C(19) Cr(1) C(16) . . . . -110.6(8) no C(14) C(19) Cr(1) C(17) . . . . -70.5(8) no C(14) C(19) Cr(1) C(18) . . . . -30.9(7) no C(14) C(19) Cr(1) C(20) . . . . -134.7(9) no C(14) C(19) Cr(1) C(21) . . . . -97.6(8) no C(14) C(19) Cr(1) C(22) . . . . -56.4(8) no C(14) C(19) Cr(1) C(23) . . . . -19.0(7) no C(14) C(19) C(15) C(16) . . . . 17(2) no C(14) C(19) C(15) C(20) . . . . 34(4) no C(14) C(19) C(15) C(21) . . . . 15(2) no C(14) C(19) C(20) C(15) . . . . -153(3) no C(14) C(19) C(20) C(16) . . . . 3(2) no C(14) C(19) C(20) C(21) . . . . 4(2) no C(14) C(19) C(23) C(17) . . . . -173(2) no C(14) C(19) C(23) C(18) . . . . -177(3) no C(14) C(19) C(23) C(22) . . . . -172(2) no C(14) C(23) Cr(1) C(15) . . . . 37.4(5) no C(14) C(23) Cr(1) C(16) . . . . 78.7(5) no C(14) C(23) Cr(1) C(17) . . . . 119.8(6) no C(14) C(23) Cr(1) C(18) . . . . 158.2(9) no C(14) C(23) Cr(1) C(19) . . . . 14.9(5) no C(14) C(23) Cr(1) C(20) . . . . 52.5(5) no C(14) C(23) Cr(1) C(21) . . . . 93.7(5) no C(14) C(23) Cr(1) C(22) . . . . 130.7(7) no C(14) C(23) C(17) C(16) . . . . 0.8(9) no C(14) C(23) C(17) C(18) . . . . -178(2) no C(14) C(23) C(17) C(21) . . . . 1(1) no C(14) C(23) C(17) C(22) . . . . 171(2) no C(14) C(23) C(18) C(17) . . . . 4(4) no C(14) C(23) C(18) C(22) . . . . 8(4) no C(14) C(23) C(19) C(15) . . . . 166(2) no C(14) C(23) C(19) C(20) . . . . 172(2) no C(14) C(23) C(22) C(16) . . . . -2(1) no C(14) C(23) C(22) C(17) . . . . -10(2) no C(14) C(23) C(22) C(18) . . . . -176(2) no C(14) C(23) C(22) C(21) . . . . -3(1) no C(15) Cr(1) C(16) C(17) . . . . 115.9(5) no C(15) Cr(1) C(16) C(20) . . . . -18.8(5) no C(15) Cr(1) C(16) C(21) . . . . 140(1) no C(15) Cr(1) C(16) C(22) . . . . 101.6(4) no C(15) Cr(1) C(17) C(16) . . . . -37.3(4) no C(15) Cr(1) C(17) C(18) . . . . 78.4(4) no C(15) Cr(1) C(17) C(21) . . . . -50.5(5) no C(15) Cr(1) C(17) C(22) . . . . 91.9(8) no C(15) Cr(1) C(17) C(23) . . . . 62.3(3) no C(15) Cr(1) C(18) C(17) . . . . -79.0(3) no C(15) Cr(1) C(18) C(22) . . . . -86.6(6) no C(15) Cr(1) C(18) C(23) . . . . 50.2(6) no C(15) Cr(1) C(19) C(20) . . . . -8.3(5) no C(15) Cr(1) C(19) C(23) . . . . -124.0(7) no C(15) Cr(1) C(20) C(16) . . . . 135(1) no C(15) Cr(1) C(20) C(19) . . . . 11.1(7) no C(15) Cr(1) C(20) C(21) . . . . 127.2(9) no C(15) Cr(1) C(21) C(16) . . . . -31.0(9) no C(15) Cr(1) C(21) C(17) . . . . 113.3(6) no C(15) Cr(1) C(21) C(20) . . . . -17.0(4) no C(15) Cr(1) C(21) C(22) . . . . 99.6(4) no C(15) Cr(1) C(22) C(16) . . . . -40.6(3) no C(15) Cr(1) C(22) C(17) . . . . -80.4(9) no C(15) Cr(1) C(22) C(18) . . . . 79.4(6) no C(15) Cr(1) C(22) C(21) . . . . -54.8(4) no C(15) Cr(1) C(22) C(23) . . . . 61.6(4) no C(15) Cr(1) C(23) C(17) . . . . -82.3(3) no C(15) Cr(1) C(23) C(18) . . . . -120.8(7) no C(15) Cr(1) C(23) C(19) . . . . 22.5(4) no C(15) Cr(1) C(23) C(22) . . . . -93.3(4) no C(15) C(14) C(18) C(17) . . . . 0.0(7) no C(15) C(14) C(18) C(22) . . . . 3.6(9) no C(15) C(14) C(18) C(23) . . . . 177(3) no C(15) C(14) C(19) C(20) . . . . 9.0(9) no C(15) C(14) C(19) C(23) . . . . 19(3) no C(15) C(14) C(23) C(17) . . . . -1(1) no C(15) C(14) C(23) C(18) . . . . -3(3) no C(15) C(14) C(23) C(19) . . . . -8(1) no C(15) C(14) C(23) C(22) . . . . 1(1) no C(15) C(16) Cr(1) C(17) . . . . -115.9(5) no C(15) C(16) Cr(1) C(18) . . . . -78.3(4) no C(15) C(16) Cr(1) C(19) . . . . -19.1(4) no C(15) C(16) Cr(1) C(20) . . . . 18.8(5) no C(15) C(16) Cr(1) C(21) . . . . -140(1) no C(15) C(16) Cr(1) C(22) . . . . -101.6(4) no C(15) C(16) Cr(1) C(23) . . . . -61.1(4) no C(15) C(16) C(17) C(18) . . . . 0.0(7) no C(15) C(16) C(17) C(21) . . . . -178(2) no C(15) C(16) C(17) C(22) . . . . -7(2) no C(15) C(16) C(17) C(23) . . . . -0.3(6) no C(15) C(16) C(20) C(19) . . . . -9(1) no C(15) C(16) C(20) C(21) . . . . -17(4) no C(15) C(16) C(21) C(17) . . . . 3(3) no C(15) C(16) C(21) C(20) . . . . 8(2) no C(15) C(16) C(21) C(22) . . . . -1(2) no C(15) C(16) C(22) C(17) . . . . 173(2) no C(15) C(16) C(22) C(18) . . . . 4.2(8) no C(15) C(16) C(22) C(21) . . . . 180(2) no C(15) C(16) C(22) C(23) . . . . 2.0(6) no C(15) C(19) Cr(1) C(16) . . . . 32.4(5) no C(15) C(19) Cr(1) C(17) . . . . 72.5(6) no C(15) C(19) Cr(1) C(18) . . . . 112.1(6) no C(15) C(19) Cr(1) C(20) . . . . 8.3(5) no C(15) C(19) Cr(1) C(21) . . . . 45.4(5) no C(15) C(19) Cr(1) C(22) . . . . 86.6(6) no C(15) C(19) Cr(1) C(23) . . . . 124.0(7) no C(15) C(19) C(14) C(18) . . . . -18(3) no C(15) C(19) C(14) C(23) . . . . -19(3) no C(15) C(19) C(20) C(16) . . . . 156(3) no C(15) C(19) C(20) C(21) . . . . 157(2) no C(15) C(19) C(23) C(17) . . . . -7(1) no C(15) C(19) C(23) C(18) . . . . -11(2) no C(15) C(19) C(23) C(22) . . . . -6(1) no C(15) C(20) Cr(1) C(16) . . . . -135(1) no C(15) C(20) Cr(1) C(17) . . . . -104.6(8) no C(15) C(20) Cr(1) C(18) . . . . -64.8(8) no C(15) C(20) Cr(1) C(19) . . . . -11.1(7) no C(15) C(20) Cr(1) C(21) . . . . -127.2(9) no C(15) C(20) Cr(1) C(22) . . . . -90.3(8) no C(15) C(20) Cr(1) C(23) . . . . -48.8(8) no C(15) C(20) C(16) C(17) . . . . 14(2) no C(15) C(20) C(16) C(21) . . . . 17(4) no C(15) C(20) C(16) C(22) . . . . 11(2) no C(15) C(20) C(19) C(23) . . . . -157(3) no C(15) C(20) C(21) C(16) . . . . -165(3) no C(15) C(20) C(21) C(17) . . . . 11(2) no C(15) C(20) C(21) C(22) . . . . 8(1) no C(15) C(21) Cr(1) C(16) . . . . 31.0(9) no C(15) C(21) Cr(1) C(17) . . . . -113.3(6) no C(15) C(21) Cr(1) C(18) . . . . -79.2(4) no C(15) C(21) Cr(1) C(19) . . . . -20.5(3) no C(15) C(21) Cr(1) C(20) . . . . 17.0(4) no C(15) C(21) Cr(1) C(22) . . . . -99.6(4) no C(15) C(21) Cr(1) C(23) . . . . -62.3(4) no C(15) C(21) C(16) C(17) . . . . -3(3) no C(15) C(21) C(16) C(20) . . . . -8(2) no C(15) C(21) C(16) C(22) . . . . 1(2) no C(15) C(21) C(17) C(16) . . . . 2(2) no C(15) C(21) C(17) C(18) . . . . -0.7(9) no C(15) C(21) C(17) C(22) . . . . -10(2) no C(15) C(21) C(17) C(23) . . . . -0.8(7) no C(15) C(21) C(20) C(16) . . . . 165(3) no C(15) C(21) C(20) C(19) . . . . -7.8(9) no C(15) C(21) C(22) C(16) . . . . 0(1) no C(15) C(21) C(22) C(17) . . . . 170(2) no C(15) C(21) C(22) C(18) . . . . 5.0(9) no C(15) C(21) C(22) C(23) . . . . 2.2(6) no C(16) Cr(1) C(15) C(19) . . . . -133.5(7) no C(16) Cr(1) C(15) C(20) . . . . 28.0(7) no C(16) Cr(1) C(15) C(21) . . . . -11.6(3) no C(16) Cr(1) C(17) C(18) . . . . 115.7(5) no C(16) Cr(1) C(17) C(21) . . . . -13.2(5) no C(16) Cr(1) C(17) C(22) . . . . 129.2(9) no C(16) Cr(1) C(17) C(23) . . . . 99.6(4) no C(16) Cr(1) C(18) C(17) . . . . -37.6(3) no C(16) Cr(1) C(18) C(22) . . . . -45.3(6) no C(16) Cr(1) C(18) C(23) . . . . 91.6(6) no C(16) Cr(1) C(19) C(20) . . . . 24.1(4) no C(16) Cr(1) C(19) C(23) . . . . -91.6(4) no C(16) Cr(1) C(20) C(19) . . . . -124.3(7) no C(16) Cr(1) C(20) C(21) . . . . -8.1(5) no C(16) Cr(1) C(21) C(17) . . . . 144(1) no C(16) Cr(1) C(21) C(20) . . . . 13.9(9) no C(16) Cr(1) C(21) C(22) . . . . 131(1) no C(16) Cr(1) C(22) C(17) . . . . -39.8(8) no C(16) Cr(1) C(22) C(18) . . . . 120.0(7) no C(16) Cr(1) C(22) C(21) . . . . -14.2(4) no C(16) Cr(1) C(22) C(23) . . . . 102.2(5) no C(16) Cr(1) C(23) C(17) . . . . -41.0(3) no C(16) Cr(1) C(23) C(18) . . . . -79.5(6) no C(16) Cr(1) C(23) C(19) . . . . 63.8(4) no C(16) Cr(1) C(23) C(22) . . . . -52.0(4) no C(16) C(15) Cr(1) C(17) . . . . 37.6(3) no C(16) C(15) Cr(1) C(18) . . . . 79.2(4) no C(16) C(15) Cr(1) C(19) . . . . 133.5(7) no C(16) C(15) Cr(1) C(20) . . . . -28.0(7) no C(16) C(15) Cr(1) C(21) . . . . 11.6(3) no C(16) C(15) Cr(1) C(22) . . . . 52.5(4) no C(16) C(15) Cr(1) C(23) . . . . 94.3(4) no C(16) C(15) C(14) C(18) . . . . 0.0(7) no C(16) C(15) C(14) C(19) . . . . -165(2) no C(16) C(15) C(14) C(23) . . . . 1(1) no C(16) C(15) C(19) C(20) . . . . -17(2) no C(16) C(15) C(19) C(23) . . . . 9(1) no C(16) C(15) C(20) C(19) . . . . 30(3) no C(16) C(15) C(20) C(21) . . . . 3.3(7) no C(16) C(15) C(21) C(17) . . . . -178(2) no C(16) C(15) C(21) C(20) . . . . -8(2) no C(16) C(15) C(21) C(22) . . . . 180(2) no C(16) C(17) Cr(1) C(18) . . . . -115.7(5) no C(16) C(17) Cr(1) C(19) . . . . -60.5(4) no C(16) C(17) Cr(1) C(20) . . . . -19.9(4) no C(16) C(17) Cr(1) C(21) . . . . 13.2(5) no C(16) C(17) Cr(1) C(22) . . . . -129.2(9) no C(16) C(17) Cr(1) C(23) . . . . -99.6(4) no C(16) C(17) C(18) C(22) . . . . -162(3) no C(16) C(17) C(18) C(23) . . . . -1(1) no C(16) C(17) C(21) C(20) . . . . -2(2) no C(16) C(17) C(21) C(22) . . . . 11(3) no C(16) C(17) C(22) C(18) . . . . 21(3) no C(16) C(17) C(22) C(21) . . . . -4(1) no C(16) C(17) C(22) C(23) . . . . 12(2) no C(16) C(17) C(23) C(18) . . . . 179(1) no C(16) C(17) C(23) C(19) . . . . 2.9(6) no C(16) C(17) C(23) C(22) . . . . -170(2) no C(16) C(20) Cr(1) C(17) . . . . 30.8(5) no C(16) C(20) Cr(1) C(18) . . . . 70.6(5) no C(16) C(20) Cr(1) C(19) . . . . 124.3(7) no C(16) C(20) Cr(1) C(21) . . . . 8.1(5) no C(16) C(20) Cr(1) C(22) . . . . 45.1(5) no C(16) C(20) Cr(1) C(23) . . . . 86.6(6) no C(16) C(20) C(15) C(19) . . . . -30(3) no C(16) C(20) C(15) C(21) . . . . -3.3(7) no C(16) C(20) C(19) C(23) . . . . -1(1) no C(16) C(20) C(21) C(17) . . . . 176(4) no C(16) C(20) C(21) C(22) . . . . 173(3) no C(16) C(21) Cr(1) C(17) . . . . -144(1) no C(16) C(21) Cr(1) C(18) . . . . -110(1) no C(16) C(21) Cr(1) C(19) . . . . -51.4(9) no C(16) C(21) Cr(1) C(20) . . . . -13.9(9) no C(16) C(21) Cr(1) C(22) . . . . -131(1) no C(16) C(21) Cr(1) C(23) . . . . -93(1) no C(16) C(21) C(15) C(19) . . . . 174(2) no C(16) C(21) C(15) C(20) . . . . 8(2) no C(16) C(21) C(17) C(18) . . . . -2(2) no C(16) C(21) C(17) C(22) . . . . -11(3) no C(16) C(21) C(17) C(23) . . . . -2(2) no C(16) C(21) C(20) C(19) . . . . -173(3) no C(16) C(21) C(22) C(17) . . . . 171(3) no C(16) C(21) C(22) C(18) . . . . 5(2) no C(16) C(21) C(22) C(23) . . . . 3(2) no C(16) C(22) Cr(1) C(17) . . . . 39.8(8) no C(16) C(22) Cr(1) C(18) . . . . -120.0(7) no C(16) C(22) Cr(1) C(19) . . . . -64.6(4) no C(16) C(22) Cr(1) C(20) . . . . -22.9(3) no C(16) C(22) Cr(1) C(21) . . . . 14.2(4) no C(16) C(22) Cr(1) C(23) . . . . -102.2(5) no C(16) C(22) C(17) C(18) . . . . -21(3) no C(16) C(22) C(17) C(21) . . . . 4(1) no C(16) C(22) C(17) C(23) . . . . -12(2) no C(16) C(22) C(18) C(17) . . . . 15(2) no C(16) C(22) C(18) C(23) . . . . -7(2) no C(16) C(22) C(21) C(17) . . . . -171(3) no C(16) C(22) C(21) C(20) . . . . -3(1) no C(16) C(22) C(23) C(17) . . . . 8(2) no C(16) C(22) C(23) C(18) . . . . 173(2) no C(16) C(22) C(23) C(19) . . . . 0.6(6) no C(17) Cr(1) C(15) C(19) . . . . -95.9(6) no C(17) Cr(1) C(15) C(20) . . . . 65.6(8) no C(17) Cr(1) C(15) C(21) . . . . 25.9(3) no C(17) Cr(1) C(16) C(20) . . . . -134.7(7) no C(17) Cr(1) C(16) C(21) . . . . 24.2(9) no C(17) Cr(1) C(16) C(22) . . . . -14.3(3) no C(17) Cr(1) C(18) C(22) . . . . -7.7(5) no C(17) Cr(1) C(18) C(23) . . . . 129.2(7) no C(17) Cr(1) C(19) C(20) . . . . 64.3(4) no C(17) Cr(1) C(19) C(23) . . . . -51.4(4) no C(17) Cr(1) C(20) C(19) . . . . -93.5(4) no C(17) Cr(1) C(20) C(21) . . . . 22.7(4) no C(17) Cr(1) C(21) C(20) . . . . -130.3(6) no C(17) Cr(1) C(21) C(22) . . . . -13.7(4) no C(17) Cr(1) C(22) C(18) . . . . 160(1) no C(17) Cr(1) C(22) C(21) . . . . 25.6(7) no C(17) Cr(1) C(22) C(23) . . . . 142(1) no C(17) Cr(1) C(23) C(18) . . . . -38.5(6) no C(17) Cr(1) C(23) C(19) . . . . 104.9(4) no C(17) Cr(1) C(23) C(22) . . . . -11.0(4) no C(17) C(16) Cr(1) C(18) . . . . 37.6(3) no C(17) C(16) Cr(1) C(19) . . . . 96.8(4) no C(17) C(16) Cr(1) C(20) . . . . 134.7(7) no C(17) C(16) Cr(1) C(21) . . . . -24.2(9) no C(17) C(16) Cr(1) C(22) . . . . 14.3(3) no C(17) C(16) Cr(1) C(23) . . . . 54.8(4) no C(17) C(16) C(15) C(19) . . . . -5(1) no C(17) C(16) C(15) C(20) . . . . -168(2) no C(17) C(16) C(15) C(21) . . . . 1(1) no C(17) C(16) C(20) C(19) . . . . 5(1) no C(17) C(16) C(20) C(21) . . . . -3(3) no C(17) C(16) C(21) C(20) . . . . 5(4) no C(17) C(16) C(21) C(22) . . . . -3.3(9) no C(17) C(16) C(22) C(18) . . . . -169(2) no C(17) C(16) C(22) C(21) . . . . 6(2) no C(17) C(16) C(22) C(23) . . . . -171(2) no C(17) C(18) Cr(1) C(19) . . . . -101.5(4) no C(17) C(18) Cr(1) C(20) . . . . -62.7(3) no C(17) C(18) Cr(1) C(21) . . . . -23.2(3) no C(17) C(18) Cr(1) C(22) . . . . 7.7(5) no C(17) C(18) Cr(1) C(23) . . . . -129.2(7) no C(17) C(18) C(14) C(19) . . . . 7(1) no C(17) C(18) C(14) C(23) . . . . -177(3) no C(17) C(18) C(22) C(21) . . . . 13(2) no C(17) C(18) C(22) C(23) . . . . 22(4) no C(17) C(18) C(23) C(19) . . . . 6(2) no C(17) C(18) C(23) C(22) . . . . -4.6(7) no C(17) C(21) Cr(1) C(18) . . . . 34.2(4) no C(17) C(21) Cr(1) C(19) . . . . 92.8(5) no C(17) C(21) Cr(1) C(20) . . . . 130.3(6) no C(17) C(21) Cr(1) C(22) . . . . 13.7(4) no C(17) C(21) Cr(1) C(23) . . . . 51.0(5) no C(17) C(21) C(15) C(19) . . . . -4(1) no C(17) C(21) C(15) C(20) . . . . -170(1) no C(17) C(21) C(16) C(20) . . . . -5(4) no C(17) C(21) C(16) C(22) . . . . 3.3(9) no C(17) C(21) C(20) C(19) . . . . 3(1) no C(17) C(21) C(22) C(18) . . . . -165(3) no C(17) C(21) C(22) C(23) . . . . -168(2) no C(17) C(22) Cr(1) C(18) . . . . -160(1) no C(17) C(22) Cr(1) C(19) . . . . -104.4(9) no C(17) C(22) Cr(1) C(20) . . . . -62.7(8) no C(17) C(22) Cr(1) C(21) . . . . -25.6(7) no C(17) C(22) Cr(1) C(23) . . . . -142(1) no C(17) C(22) C(16) C(20) . . . . 170(2) no C(17) C(22) C(16) C(21) . . . . -6(2) no C(17) C(22) C(18) C(23) . . . . -22(4) no C(17) C(22) C(21) C(20) . . . . 168(2) no C(17) C(22) C(23) C(18) . . . . 166(2) no C(17) C(22) C(23) C(19) . . . . -7(2) no C(17) C(23) Cr(1) C(18) . . . . 38.5(6) no C(17) C(23) Cr(1) C(19) . . . . -104.9(4) no C(17) C(23) Cr(1) C(20) . . . . -67.3(3) no C(17) C(23) Cr(1) C(21) . . . . -26.0(3) no C(17) C(23) Cr(1) C(22) . . . . 11.0(4) no C(17) C(23) C(14) C(18) . . . . 2(2) no C(17) C(23) C(14) C(19) . . . . 7(2) no C(17) C(23) C(18) C(22) . . . . 4.6(7) no C(17) C(23) C(19) C(20) . . . . -1.5(6) no C(17) C(23) C(22) C(18) . . . . -166(2) no C(17) C(23) C(22) C(21) . . . . 7(1) no C(18) Cr(1) C(15) C(19) . . . . -54.2(6) no C(18) Cr(1) C(15) C(20) . . . . 107.3(8) no C(18) Cr(1) C(15) C(21) . . . . 67.6(3) no C(18) Cr(1) C(16) C(20) . . . . -97.1(6) no C(18) Cr(1) C(16) C(21) . . . . 61.8(9) no C(18) Cr(1) C(16) C(22) . . . . 23.3(3) no C(18) Cr(1) C(17) C(21) . . . . -128.8(6) no C(18) Cr(1) C(17) C(22) . . . . 13.5(8) no C(18) Cr(1) C(17) C(23) . . . . -16.1(4) no C(18) Cr(1) C(19) C(20) . . . . 103.8(4) no C(18) Cr(1) C(19) C(23) . . . . -11.9(3) no C(18) Cr(1) C(20) C(19) . . . . -53.7(4) no C(18) Cr(1) C(20) C(21) . . . . 62.4(4) no C(18) Cr(1) C(21) C(20) . . . . -96.2(4) no C(18) Cr(1) C(21) C(22) . . . . 20.4(4) no C(18) Cr(1) C(22) C(21) . . . . -134.1(7) no C(18) Cr(1) C(22) C(23) . . . . -17.7(5) no C(18) Cr(1) C(23) C(19) . . . . 143.3(8) no C(18) Cr(1) C(23) C(22) . . . . 27.5(6) no C(18) C(14) C(15) C(19) . . . . 165(2) no C(18) C(14) C(15) C(20) . . . . 8(2) no C(18) C(14) C(15) C(21) . . . . -0.3(6) no C(18) C(14) C(19) C(20) . . . . -9(2) no C(18) C(14) C(19) C(23) . . . . 1.1(9) no C(18) C(14) C(23) C(19) . . . . -5(4) no C(18) C(14) C(23) C(22) . . . . 5(2) no C(18) C(17) Cr(1) C(19) . . . . 55.2(4) no C(18) C(17) Cr(1) C(20) . . . . 95.8(4) no C(18) C(17) Cr(1) C(21) . . . . 128.8(6) no C(18) C(17) Cr(1) C(22) . . . . -13.5(8) no C(18) C(17) Cr(1) C(23) . . . . 16.1(4) no C(18) C(17) C(16) C(20) . . . . -5(1) no C(18) C(17) C(16) C(21) . . . . 178(2) no C(18) C(17) C(16) C(22) . . . . 7(1) no C(18) C(17) C(21) C(20) . . . . -4(1) no C(18) C(17) C(21) C(22) . . . . 9(2) no C(18) C(17) C(22) C(21) . . . . -25(4) no C(18) C(17) C(22) C(23) . . . . -9(2) no C(18) C(17) C(23) C(19) . . . . -176(1) no C(18) C(17) C(23) C(22) . . . . 11(2) no C(18) C(22) Cr(1) C(19) . . . . 55.4(6) no C(18) C(22) Cr(1) C(20) . . . . 97.1(6) no C(18) C(22) Cr(1) C(21) . . . . 134.1(7) no C(18) C(22) Cr(1) C(23) . . . . 17.7(5) no C(18) C(22) C(16) C(20) . . . . 1(1) no C(18) C(22) C(16) C(21) . . . . -175(2) no C(18) C(22) C(17) C(21) . . . . 25(4) no C(18) C(22) C(17) C(23) . . . . 9(2) no C(18) C(22) C(21) C(20) . . . . 3(1) no C(18) C(22) C(23) C(19) . . . . -173(2) no C(18) C(23) Cr(1) C(19) . . . . -143.3(8) no C(18) C(23) Cr(1) C(20) . . . . -105.8(6) no C(18) C(23) Cr(1) C(21) . . . . -64.5(6) no C(18) C(23) Cr(1) C(22) . . . . -27.5(6) no C(18) C(23) C(14) C(19) . . . . 5(4) no C(18) C(23) C(17) C(21) . . . . 180(1) no C(18) C(23) C(17) C(22) . . . . -11(2) no C(18) C(23) C(19) C(20) . . . . -5(2) no C(18) C(23) C(22) C(21) . . . . 173(2) no C(19) Cr(1) C(15) C(20) . . . . 162(1) no C(19) Cr(1) C(15) C(21) . . . . 121.8(7) no C(19) Cr(1) C(16) C(20) . . . . -37.9(5) no C(19) Cr(1) C(16) C(21) . . . . 121(1) no C(19) Cr(1) C(16) C(22) . . . . 82.5(4) no C(19) Cr(1) C(17) C(21) . . . . -73.6(5) no C(19) Cr(1) C(17) C(22) . . . . 68.7(8) no C(19) Cr(1) C(17) C(23) . . . . 39.1(4) no C(19) Cr(1) C(18) C(22) . . . . -109.1(6) no C(19) Cr(1) C(18) C(23) . . . . 27.7(6) no C(19) Cr(1) C(20) C(21) . . . . 116.1(5) no C(19) Cr(1) C(21) C(20) . . . . -37.5(4) no C(19) Cr(1) C(21) C(22) . . . . 79.1(4) no C(19) Cr(1) C(22) C(21) . . . . -78.7(4) no C(19) Cr(1) C(22) C(23) . . . . 37.7(4) no C(19) Cr(1) C(23) C(22) . . . . -115.8(5) no C(19) C(14) C(15) C(20) . . . . -157(2) no C(19) C(14) C(15) C(21) . . . . -166(2) no C(19) C(14) C(18) C(22) . . . . 11(2) no C(19) C(14) C(18) C(23) . . . . -176(3) no C(19) C(14) C(23) C(22) . . . . 9(2) no C(19) C(15) Cr(1) C(20) . . . . -162(1) no C(19) C(15) Cr(1) C(21) . . . . -121.8(7) no C(19) C(15) Cr(1) C(22) . . . . -81.0(6) no C(19) C(15) Cr(1) C(23) . . . . -39.2(6) no C(19) C(15) C(14) C(23) . . . . 166(2) no C(19) C(15) C(16) C(20) . . . . 163(2) no C(19) C(15) C(16) C(21) . . . . -6(2) no C(19) C(15) C(16) C(22) . . . . -7(1) no C(19) C(15) C(20) C(21) . . . . -26(3) no C(19) C(15) C(21) C(20) . . . . 166(2) no C(19) C(15) C(21) C(22) . . . . -6.2(9) no C(19) C(20) Cr(1) C(21) . . . . -116.1(5) no C(19) C(20) Cr(1) C(22) . . . . -79.2(4) no C(19) C(20) Cr(1) C(23) . . . . -37.7(4) no C(19) C(20) C(15) C(21) . . . . 26(3) no C(19) C(20) C(16) C(21) . . . . 8(3) no C(19) C(20) C(16) C(22) . . . . 2(1) no C(19) C(20) C(21) C(22) . . . . 0.0(8) no C(19) C(23) Cr(1) C(20) . . . . 37.6(4) no C(19) C(23) Cr(1) C(21) . . . . 78.8(4) no C(19) C(23) Cr(1) C(22) . . . . 115.8(5) no C(19) C(23) C(17) C(21) . . . . 3.5(8) no C(19) C(23) C(17) C(22) . . . . 173(2) no C(19) C(23) C(18) C(22) . . . . 10(2) no C(19) C(23) C(22) C(21) . . . . 0.0(8) no C(20) Cr(1) C(15) C(21) . . . . -39.7(7) no C(20) Cr(1) C(16) C(21) . . . . 159(1) no C(20) Cr(1) C(16) C(22) . . . . 120.4(6) no C(20) Cr(1) C(17) C(21) . . . . -33.1(5) no C(20) Cr(1) C(17) C(22) . . . . 109.2(9) no C(20) Cr(1) C(17) C(23) . . . . 79.7(3) no C(20) Cr(1) C(18) C(22) . . . . -70.4(6) no C(20) Cr(1) C(18) C(23) . . . . 66.5(6) no C(20) Cr(1) C(19) C(23) . . . . -115.7(5) no C(20) Cr(1) C(21) C(22) . . . . 116.6(5) no C(20) Cr(1) C(22) C(21) . . . . -37.0(4) no C(20) Cr(1) C(22) C(23) . . . . 79.4(4) no C(20) Cr(1) C(23) C(22) . . . . -78.3(4) no C(20) C(15) Cr(1) C(21) . . . . 39.7(7) no C(20) C(15) Cr(1) C(22) . . . . 80.5(8) no C(20) C(15) Cr(1) C(23) . . . . 122.3(9) no C(20) C(15) C(14) C(23) . . . . 9(2) no C(20) C(15) C(16) C(21) . . . . -169(2) no C(20) C(15) C(16) C(22) . . . . -170(2) no C(20) C(15) C(19) C(23) . . . . 25(3) no C(20) C(15) C(21) C(22) . . . . -173(1) no C(20) C(16) Cr(1) C(21) . . . . -159(1) no C(20) C(16) Cr(1) C(22) . . . . -120.4(6) no C(20) C(16) Cr(1) C(23) . . . . -79.9(6) no C(20) C(16) C(15) C(21) . . . . 169(2) no C(20) C(16) C(17) C(21) . . . . 177(2) no C(20) C(16) C(17) C(22) . . . . -12(2) no C(20) C(16) C(17) C(23) . . . . -5(1) no C(20) C(16) C(21) C(22) . . . . -8(4) no C(20) C(16) C(22) C(21) . . . . 176(2) no C(20) C(16) C(22) C(23) . . . . -1.6(8) no C(20) C(19) Cr(1) C(21) . . . . 37.1(4) no C(20) C(19) Cr(1) C(22) . . . . 78.3(4) no C(20) C(19) Cr(1) C(23) . . . . 115.7(5) no C(20) C(19) C(14) C(23) . . . . -10(3) no C(20) C(19) C(15) C(21) . . . . -18(2) no C(20) C(19) C(23) C(22) . . . . 0.0(8) no C(20) C(21) Cr(1) C(22) . . . . -116.6(5) no C(20) C(21) Cr(1) C(23) . . . . -79.3(4) no C(20) C(21) C(16) C(22) . . . . 8(4) no C(20) C(21) C(17) C(22) . . . . -13(2) no C(20) C(21) C(17) C(23) . . . . -4(1) no C(20) C(21) C(22) C(23) . . . . 0.0(8) no C(21) Cr(1) C(16) C(22) . . . . -38.5(9) no C(21) Cr(1) C(17) C(22) . . . . 142(1) no C(21) Cr(1) C(17) C(23) . . . . 112.8(5) no C(21) Cr(1) C(18) C(22) . . . . -30.9(5) no C(21) Cr(1) C(18) C(23) . . . . 106.0(7) no C(21) Cr(1) C(19) C(23) . . . . -78.5(4) no C(21) Cr(1) C(22) C(23) . . . . 116.4(5) no C(21) Cr(1) C(23) C(22) . . . . -37.0(4) no C(21) C(15) Cr(1) C(22) . . . . 40.8(3) no C(21) C(15) Cr(1) C(23) . . . . 82.6(4) no C(21) C(15) C(14) C(23) . . . . 0.4(9) no C(21) C(15) C(16) C(22) . . . . 0(2) no C(21) C(15) C(19) C(23) . . . . 7(1) no C(21) C(16) Cr(1) C(22) . . . . 38.5(9) no C(21) C(16) Cr(1) C(23) . . . . 79(1) no C(21) C(16) C(17) C(22) . . . . 171(3) no C(21) C(16) C(17) C(23) . . . . 178(2) no C(21) C(16) C(22) C(23) . . . . -178(2) no C(21) C(17) Cr(1) C(22) . . . . -142(1) no C(21) C(17) Cr(1) C(23) . . . . -112.8(5) no C(21) C(17) C(16) C(22) . . . . -171(3) no C(21) C(17) C(18) C(22) . . . . -161(3) no C(21) C(17) C(18) C(23) . . . . 0(2) no C(21) C(17) C(22) C(23) . . . . 16(3) no C(21) C(17) C(23) C(22) . . . . -170(2) no C(21) C(20) Cr(1) C(22) . . . . 37.0(4) no C(21) C(20) Cr(1) C(23) . . . . 78.4(4) no C(21) C(20) C(16) C(22) . . . . -6(3) no C(21) C(20) C(19) C(23) . . . . 0.0(8) no C(21) C(22) Cr(1) C(23) . . . . -116.4(5) no C(21) C(22) C(17) C(23) . . . . -16(3) no C(21) C(22) C(18) C(23) . . . . -9(2) no C(22) Cr(1) C(17) C(23) . . . . -29.6(8) no C(22) Cr(1) C(18) C(23) . . . . 136.9(9) no C(22) Cr(1) C(19) C(23) . . . . -37.4(4) no C(22) C(16) Cr(1) C(23) . . . . 40.5(4) no C(22) C(16) C(17) C(23) . . . . 7(1) no C(22) C(17) Cr(1) C(23) . . . . 29.6(8) no C(22) C(17) C(18) C(23) . . . . 161(3) no C(22) C(18) Cr(1) C(23) . . . . -136.9(9) no C(22) C(18) C(14) C(23) . . . . -173(3) no C(22) C(18) C(17) C(23) . . . . -161(3) no C(22) C(21) Cr(1) C(23) . . . . 37.3(4) no C(22) C(21) C(17) C(23) . . . . 9(2) no #-------------------------------------------------------------------------- #======END data_ks004/AG-21 _database_code_CSD 191564 #-------------------------------------------------------------------------- _audit_creation_date '2002-07-30' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #-------------------------------------------------------------------------- _computing_data_collection 'd*TREK (MSC, 1996-1998)' _computing_cell_refinement 'd*TREK (MSC, 1996-1998)' _computing_data_reduction 'd*TREK (MSC, 1996-1998)' _computing_structure_solution ; SIR97 (Altomare, et. al. 1998) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #-------------------------------------------------------------------------- _cell_length_a 11.3146(4) _cell_length_b 21.3320(7) _cell_length_c 11.9997(6) _cell_angle_alpha 90 _cell_angle_beta 113.493(3) _cell_angle_gamma 90 _cell_volume 2656.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173.2 _cell_measurement_reflns_used 11974 _cell_measurement_theta_min 1.96 _cell_measurement_theta_max 29.13 #------------------------------------------------------------------------- #--- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' #-------------------------------------------------------------------------- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'chip' _exptl_crystal_colour 'violet' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.180 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 471.73 _chemical_formula_analytical ? _chemical_formula_sum 'C25 H35 Cr N2 Si2 ' _chemical_formula_moiety 'C25 H35 Cr N2 Si2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1004.00 _exptl_absorpt_coefficient_mu 0.534 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.7616 _exptl_special_details ; Data were collected in 0.50\% oscillations with 58.0 s exposures. A sweep of data was done using \f oscillations from 0.0 to 190.0\% at \c == -90\% and a second sweep was performed using \w oscillations between -18.0 and 23.0\% at \c == -90.0\%. The crystal-to-detector distance was 39.16 mm. The detector swing angle was -5.5\%. The absorption correction is based on a three-dimensional analysis of symmetry-equivalent data and is performed along with batch scaling in a single step. The resulting transmission factors, therefore, include contributions from absorption, crystal decay, and detectable variations in beam intensity. ; #-------------------------------------------------------------------------- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_measurement_device_type 'Rigaku/ADSC CCD' _diffrn_detector_area_resol_mean 11.76 _diffrn_measurement_method 'area detector' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 22678 _reflns_number_total 6271 _reflns_number_gt 4106 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.04946 _diffrn_reflns_av_sigmaI/netI 0.110 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 29.13 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #-------------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 100 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 140 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Si 0 8 0.072 0.071 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cr 0 4 0.284 0.624 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #-------------------------------------------------------------------------- loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Cr(1) 0.37727(3) 0.16702(1) 0.58082(3) 0.01884(8) 1.000 . Uani d ? Si(1) 0.21646(6) 0.29441(3) 0.64819(6) 0.0295(2) 1.000 . Uani d ? Si(2) 0.26798(6) 0.03457(3) 0.68620(5) 0.0258(1) 1.000 . Uani d ? N(1) 0.2651(2) 0.21750(7) 0.6457(1) 0.0225(4) 1.000 . Uani d ? N(2) 0.2729(2) 0.11281(7) 0.6475(1) 0.0227(4) 1.000 . Uani d ? C(1) 0.2220(2) 0.16427(9) 0.6733(2) 0.0203(4) 1.000 . Uani d ? C(2) 0.1218(2) 0.16139(9) 0.7254(2) 0.0222(5) 1.000 . Uani d ? C(3) -0.0070(2) 0.1616(1) 0.6485(2) 0.0348(6) 1.000 . Uani d ? C(4) -0.1013(2) 0.1564(1) 0.6948(2) 0.0435(7) 1.000 . Uani d ? C(5) -0.0657(2) 0.1501(1) 0.8185(2) 0.0416(7) 1.000 . Uani d ? C(6) 0.0619(2) 0.1496(1) 0.8954(2) 0.0364(6) 1.000 . Uani d ? C(7) 0.1569(2) 0.1556(1) 0.8497(2) 0.0296(6) 1.000 . Uani d ? C(8) 0.3225(3) 0.3440(1) 0.5993(3) 0.0517(8) 1.000 . Uani d ? C(9) 0.2310(5) 0.3175(1) 0.8018(3) 0.081(1) 1.000 . Uani d ? C(10) 0.0465(3) 0.3063(1) 0.5380(3) 0.0564(9) 1.000 . Uani d ? C(11) 0.3871(3) 0.0217(1) 0.8446(3) 0.0536(8) 1.000 . Uani d ? C(12) 0.1081(3) 0.0087(1) 0.6779(3) 0.0513(8) 1.000 . Uani d ? C(13) 0.3152(3) -0.0121(1) 0.5804(3) 0.0486(8) 1.000 . Uani d ? C(14) 0.5402(2) 0.1953(1) 0.5301(2) 0.0361(6) 1.000 . Uani d ? C(15) 0.5386(2) 0.1309(1) 0.5366(2) 0.0392(7) 1.000 . Uani d ? C(16) 0.5666(2) 0.1142(1) 0.6570(3) 0.0484(8) 1.000 . Uani d ? C(17) 0.5840(2) 0.1704(2) 0.7240(2) 0.0485(8) 1.000 . Uani d ? C(18) 0.5678(2) 0.2201(1) 0.6446(2) 0.0411(7) 1.000 . Uani d ? C(19) 0.2400(2) 0.1768(1) 0.4012(2) 0.0309(6) 1.000 . Uani d ? C(20) 0.2442(2) 0.1300(1) 0.3117(2) 0.0265(5) 1.000 . Uani d ? C(21) 0.3196(2) 0.1381(1) 0.2443(2) 0.0359(6) 1.000 . Uani d ? C(22) 0.3270(3) 0.0925(1) 0.1658(2) 0.0474(8) 1.000 . Uani d ? C(23) 0.2593(3) 0.0374(1) 0.1505(2) 0.0547(8) 1.000 . Uani d ? C(24) 0.1825(3) 0.0289(1) 0.2134(3) 0.0548(8) 1.000 . Uani d ? C(25) 0.1753(2) 0.0741(1) 0.2928(2) 0.0409(7) 1.000 . Uani d ? H(1) -0.0324 0.1655 0.5603 0.041 1.000 . Uiso c ? H(2) -0.1927 0.1572 0.6403 0.052 1.000 . Uiso c ? H(3) -0.1316 0.1461 0.8515 0.050 1.000 . Uiso c ? H(4) 0.0864 0.1448 0.9829 0.044 1.000 . Uiso c ? H(5) 0.2480 0.1557 0.9052 0.035 1.000 . Uiso c ? H(6) 0.3230 0.3276 0.5236 0.063 1.000 . Uiso c ? H(7) 0.4105 0.3432 0.6627 0.063 1.000 . Uiso c ? H(8) 0.2904 0.3871 0.5874 0.063 1.000 . Uiso c ? H(9) 0.3157 0.3063 0.8621 0.099 1.000 . Uiso c ? H(10) 0.2176 0.3630 0.8040 0.099 1.000 . Uiso c ? H(11) 0.1641 0.2957 0.8207 0.099 1.000 . Uiso c ? H(12) 0.0319 0.3510 0.5183 0.068 1.000 . Uiso c ? H(13) -0.0122 0.2920 0.5748 0.068 1.000 . Uiso c ? H(14) 0.0309 0.2824 0.4641 0.068 1.000 . Uiso c ? H(15) 0.4727 0.0355 0.8518 0.064 1.000 . Uiso c ? H(16) 0.3618 0.0460 0.9009 0.064 1.000 . Uiso c ? H(17) 0.3903 -0.0229 0.8649 0.064 1.000 . Uiso c ? H(18) 0.0413 0.0220 0.6002 0.062 1.000 . Uiso c ? H(19) 0.0919 0.0274 0.7449 0.062 1.000 . Uiso c ? H(20) 0.1073 -0.0371 0.6840 0.062 1.000 . Uiso c ? H(21) 0.3206 -0.0565 0.6030 0.059 1.000 . Uiso c ? H(22) 0.2499 -0.0069 0.4972 0.059 1.000 . Uiso c ? H(23) 0.3987 0.0023 0.5843 0.059 1.000 . Uiso c ? H(24) 0.5245 0.2198 0.4562 0.044 1.000 . Uiso c ? H(25) 0.5208 0.1018 0.4684 0.048 1.000 . Uiso c ? H(26) 0.5733 0.0715 0.6894 0.058 1.000 . Uiso c ? H(27) 0.6036 0.1737 0.8111 0.058 1.000 . Uiso c ? H(28) 0.5747 0.2648 0.6660 0.049 1.000 . Uiso c ? H(29) 0.1543 0.1745 0.4031 0.037 1.000 . Uiso c ? H(30) 0.2520 0.2183 0.3721 0.037 1.000 . Uiso c ? H(31) 0.3687 0.1771 0.2536 0.043 1.000 . Uiso c ? H(32) 0.3806 0.0996 0.1199 0.057 1.000 . Uiso c ? H(33) 0.2663 0.0045 0.0961 0.065 1.000 . Uiso c ? H(34) 0.1322 -0.0097 0.2022 0.066 1.000 . Uiso c ? H(35) 0.1203 0.0666 0.3373 0.048 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cr(1) 0.0143(2) 0.0205(2) 0.0240(1) 0.0025(1) 0.0100(1) 0.0005(1) Si(1) 0.0407(4) 0.0189(3) 0.0355(3) 0.0066(2) 0.0222(3) 0.0001(2) Si(2) 0.0286(3) 0.0186(3) 0.0349(3) 0.0030(2) 0.0176(2) 0.0027(2) N(1) 0.0218(9) 0.0191(8) 0.0309(8) 0.0020(6) 0.0150(7) -0.0018(7) N(2) 0.0196(8) 0.0207(8) 0.0330(9) 0.0036(6) 0.0160(7) 0.0020(7) C(1) 0.0150(9) 0.0232(9) 0.0230(8) 0.0029(7) 0.0079(7) 0.0006(8) C(2) 0.018(1) 0.0214(9) 0.031(1) 0.0028(7) 0.0134(8) -0.0016(8) C(3) 0.021(1) 0.050(1) 0.034(1) 0.005(1) 0.0116(9) 0.004(1) C(4) 0.018(1) 0.061(2) 0.054(1) 0.002(1) 0.017(1) 0.002(1) C(5) 0.034(1) 0.049(1) 0.057(1) 0.003(1) 0.033(1) -0.004(1) C(6) 0.038(1) 0.045(1) 0.037(1) 0.002(1) 0.025(1) -0.005(1) C(7) 0.023(1) 0.038(1) 0.030(1) 0.0023(9) 0.0135(9) -0.0039(9) C(8) 0.058(2) 0.023(1) 0.084(2) -0.003(1) 0.039(2) 0.002(1) C(9) 0.162(4) 0.037(2) 0.058(2) 0.008(2) 0.059(2) -0.011(1) C(10) 0.048(2) 0.044(2) 0.084(2) 0.021(1) 0.033(2) 0.023(1) C(11) 0.060(2) 0.044(2) 0.050(2) 0.014(1) 0.014(1) 0.013(1) C(12) 0.047(2) 0.032(1) 0.086(2) -0.009(1) 0.038(2) -0.002(1) C(13) 0.080(2) 0.022(1) 0.062(2) 0.010(1) 0.048(2) 0.002(1) C(14) 0.022(1) 0.052(1) 0.040(1) -0.003(1) 0.018(1) 0.008(1) C(15) 0.019(1) 0.050(1) 0.051(1) 0.002(1) 0.018(1) -0.019(1) C(16) 0.017(1) 0.042(1) 0.084(2) 0.013(1) 0.018(1) 0.028(1) C(17) 0.017(1) 0.101(2) 0.026(1) 0.001(1) 0.0065(9) -0.001(1) C(18) 0.019(1) 0.039(1) 0.061(2) -0.0071(9) 0.012(1) -0.016(1) C(19) 0.025(1) 0.036(1) 0.027(1) 0.0071(9) 0.0060(9) 0.0039(9) C(20) 0.021(1) 0.031(1) 0.0231(9) 0.0032(8) 0.0046(8) 0.0051(9) C(21) 0.037(1) 0.044(1) 0.027(1) -0.007(1) 0.012(1) 0.002(1) C(22) 0.046(2) 0.070(2) 0.030(1) 0.008(1) 0.019(1) 0.001(1) C(23) 0.068(2) 0.047(2) 0.044(1) 0.014(1) 0.017(1) -0.010(1) C(24) 0.063(2) 0.034(1) 0.060(2) -0.010(1) 0.018(2) -0.006(1) C(25) 0.038(1) 0.040(1) 0.046(1) -0.008(1) 0.018(1) 0.001(1) #-------------------------------------------------------------------------- _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w == 1/[\s^2^(Fo^2^)]' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6101 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.035 _refine_ls_wR_factor_all 0.1009 _refine_ls_wR_factor_ref 0.1009 _refine_ls_goodness_of_fit_all 1.153 _refine_ls_goodness_of_fit_ref 1.153 _refine_ls_shift/su_max 0.0050 _refine_ls_shift/su_mean 0.0970 _refine_diff_density_min -0.44 _refine_diff_density_max 0.54 #-------------------------------------------------------------------------- _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr(1) N(1) 2.040(2) . . yes Cr(1) N(2) 2.031(2) . . yes Cr(1) C(14) 2.243(2) . . yes Cr(1) C(15) 2.232(2) . . yes Cr(1) C(16) 2.266(2) . . yes Cr(1) C(17) 2.285(2) . . yes Cr(1) C(18) 2.280(2) . . yes Cr(1) C(19) 2.105(2) . . yes Si(1) N(1) 1.735(2) . . yes Si(1) C(8) 1.862(3) . . yes Si(1) C(9) 1.851(3) . . yes Si(1) C(10) 1.866(3) . . yes Si(2) N(2) 1.739(2) . . yes Si(2) C(11) 1.860(3) . . yes Si(2) C(12) 1.856(3) . . yes Si(2) C(13) 1.852(2) . . yes N(1) C(1) 1.329(2) . . yes N(2) C(1) 1.332(2) . . yes C(1) C(2) 1.499(2) . . yes C(2) C(3) 1.380(3) . . yes C(2) C(7) 1.387(3) . . yes C(3) C(4) 1.390(3) . . yes C(3) H(1) 0.98 . . no C(4) C(5) 1.380(4) . . yes C(4) H(2) 0.98 . . no C(5) C(6) 1.369(4) . . yes C(5) H(3) 0.98 . . no C(6) C(7) 1.394(3) . . yes C(6) H(4) 0.98 . . no C(7) H(5) 0.98 . . no C(8) H(6) 0.98 . . no C(8) H(7) 0.98 . . no C(8) H(8) 0.98 . . no C(9) H(9) 0.97 . . no C(9) H(10) 0.98 . . no C(9) H(11) 0.99 . . no C(10) H(12) 0.98 . . no C(10) H(13) 0.98 . . no C(10) H(14) 0.98 . . no C(11) H(15) 0.98 . . no C(11) H(16) 0.98 . . no C(11) H(17) 0.98 . . no C(12) H(18) 0.98 . . no C(12) H(19) 0.98 . . no C(12) H(20) 0.98 . . no C(13) H(21) 0.98 . . no C(13) H(22) 0.98 . . no C(13) H(23) 0.98 . . no C(14) C(15) 1.377(4) . . yes C(14) C(18) 1.387(3) . . yes C(14) H(24) 0.98 . . no C(15) C(16) 1.396(4) . . yes C(15) H(25) 0.98 . . no C(16) C(17) 1.413(4) . . yes C(16) H(26) 0.98 . . no C(17) C(18) 1.388(4) . . yes C(17) H(27) 0.98 . . no C(18) H(28) 0.98 . . no C(19) C(20) 1.482(3) . . yes C(19) H(29) 0.98 . . no C(19) H(30) 0.98 . . no C(20) C(21) 1.400(3) . . yes C(20) C(25) 1.392(3) . . yes C(21) C(22) 1.380(4) . . yes C(21) H(31) 0.98 . . no C(22) C(23) 1.374(4) . . yes C(22) H(32) 0.98 . . no C(23) C(24) 1.372(4) . . yes C(23) H(33) 0.98 . . no C(24) C(25) 1.380(4) . . yes C(24) H(34) 0.98 . . no C(25) H(35) 0.98 . . no #-------------------------------------------------------------------------- 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Cr(1) N(2) 66.58(6) . . . yes N(1) Cr(1) C(14) 131.70(8) . . . yes N(1) Cr(1) C(15) 164.81(8) . . . yes N(1) Cr(1) C(16) 137.78(9) . . . yes N(1) Cr(1) C(17) 107.60(8) . . . yes N(1) Cr(1) C(18) 104.99(8) . . . yes N(1) Cr(1) C(19) 91.21(8) . . . yes N(2) Cr(1) C(14) 158.45(8) . . . yes N(2) Cr(1) C(15) 123.80(8) . . . yes N(2) Cr(1) C(16) 99.37(8) . . . yes N(2) Cr(1) C(17) 107.64(8) . . . yes N(2) Cr(1) C(18) 140.41(9) . . . yes N(2) Cr(1) C(19) 98.75(8) . . . yes C(14) Cr(1) C(15) 35.83(9) . . . yes C(14) Cr(1) C(16) 59.71(9) . . . yes C(14) Cr(1) C(17) 59.33(8) . . . yes C(14) Cr(1) C(18) 35.70(9) . . . yes C(14) Cr(1) C(19) 92.66(8) . . . yes C(15) Cr(1) C(16) 36.2(1) . . . yes C(15) Cr(1) C(17) 60.05(9) . . . yes C(15) Cr(1) C(18) 59.84(9) . . . yes C(15) Cr(1) C(19) 97.48(9) . . . yes C(16) Cr(1) C(17) 36.2(1) . . . yes C(16) Cr(1) C(18) 59.72(9) . . . yes C(16) Cr(1) C(19) 130.9(1) . . . yes C(17) Cr(1) C(18) 35.4(1) . . . yes C(17) Cr(1) C(19) 151.98(9) . . . yes C(18) Cr(1) C(19) 120.50(9) . . . yes N(1) Si(1) C(8) 106.4(1) . . . yes N(1) Si(1) C(9) 111.5(1) . . . yes N(1) Si(1) C(10) 111.2(1) . . . yes C(8) Si(1) C(9) 110.5(2) . . . yes C(8) Si(1) C(10) 108.1(1) . . . yes C(9) Si(1) C(10) 109.1(2) . . . yes N(2) Si(2) C(11) 109.1(1) . . . yes N(2) Si(2) C(12) 113.9(1) . . . yes N(2) Si(2) C(13) 106.52(9) . . . yes C(11) Si(2) C(12) 107.8(1) . . . yes C(11) Si(2) C(13) 109.4(1) . . . yes C(12) Si(2) C(13) 110.2(1) . . . yes Cr(1) N(1) Si(1) 139.08(9) . . . yes Cr(1) N(1) C(1) 89.4(1) . . . yes Si(1) N(1) C(1) 130.8(1) . . . yes Cr(1) N(2) Si(2) 137.49(9) . . . yes Cr(1) N(2) C(1) 89.7(1) . . . yes Si(2) N(2) C(1) 131.7(1) . . . yes N(1) C(1) N(2) 114.2(2) . . . yes N(1) C(1) C(2) 123.6(2) . . . yes N(2) C(1) C(2) 122.2(2) . . . yes C(1) C(2) C(3) 119.5(2) . . . yes C(1) C(2) C(7) 120.8(2) . . . yes C(3) C(2) C(7) 119.6(2) . . . yes C(2) C(3) C(4) 120.4(2) . . . yes C(2) C(3) H(1) 119.9 . . . no C(4) C(3) H(1) 119.7 . . . no C(3) C(4) C(5) 119.7(2) . . . yes C(3) C(4) H(2) 120.4 . . . no C(5) C(4) H(2) 119.9 . . . no C(4) C(5) C(6) 120.2(2) . . . yes C(4) C(5) H(3) 120.1 . . . no C(6) C(5) H(3) 119.7 . . . no C(5) C(6) C(7) 120.4(2) . . . yes C(5) C(6) H(4) 119.7 . . . no C(7) C(6) H(4) 120.0 . . . no C(2) C(7) C(6) 119.7(2) . . . yes C(2) C(7) H(5) 120.3 . . . no C(6) C(7) H(5) 120.0 . . . no Si(1) C(8) H(6) 109.5 . . . no Si(1) C(8) H(7) 109.1 . . . no Si(1) C(8) H(8) 109.3 . . . no H(6) C(8) H(7) 109.6 . . . no H(6) C(8) H(8) 110.0 . . . no H(7) C(8) H(8) 109.3 . . . no Si(1) C(9) H(9) 110.2 . . . no Si(1) C(9) H(10) 109.6 . . . no Si(1) C(9) H(11) 109.3 . . . no H(9) C(9) H(10) 109.8 . . . no H(9) C(9) H(11) 109.4 . . . no H(10) C(9) H(11) 108.5 . . . no Si(1) C(10) H(12) 109.3 . . . no Si(1) C(10) H(13) 109.3 . . . no Si(1) C(10) H(14) 109.5 . . . no H(12) C(10) H(13) 109.3 . . . no H(12) C(10) H(14) 109.7 . . . no H(13) C(10) H(14) 109.7 . . . no Si(2) C(11) H(15) 109.5 . . . no Si(2) C(11) H(16) 109.5 . . . no Si(2) C(11) H(17) 109.7 . . . no H(15) C(11) H(16) 109.2 . . . no H(15) C(11) H(17) 109.4 . . . no H(16) C(11) H(17) 109.4 . . . no Si(2) C(12) H(18) 109.4 . . . no Si(2) C(12) H(19) 109.4 . . . no Si(2) C(12) H(20) 109.3 . . . no H(18) C(12) H(19) 109.8 . . . no H(18) C(12) H(20) 109.5 . . . no H(19) C(12) H(20) 109.6 . . . no Si(2) C(13) H(21) 109.4 . . . no Si(2) C(13) H(22) 109.3 . . . no Si(2) C(13) H(23) 109.6 . . . no H(21) C(13) H(22) 109.2 . . . no H(21) C(13) H(23) 109.8 . . . no H(22) C(13) H(23) 109.5 . . . no Cr(1) C(14) C(15) 71.7(1) . . . yes Cr(1) C(14) C(18) 73.6(1) . . . yes Cr(1) C(14) H(24) 121.0 . . . no C(15) C(14) C(18) 109.1(2) . . . yes C(15) C(14) H(24) 125.5 . . . no C(18) C(14) H(24) 125.4 . . . no Cr(1) C(15) C(14) 72.5(1) . . . yes Cr(1) C(15) C(16) 73.2(1) . . . yes Cr(1) C(15) H(25) 120.1 . . . no C(14) C(15) C(16) 108.1(2) . . . yes C(14) C(15) H(25) 125.9 . . . no C(16) C(15) H(25) 126.0 . . . no Cr(1) C(16) C(15) 70.6(1) . . . yes Cr(1) C(16) C(17) 72.7(1) . . . yes Cr(1) C(16) H(26) 122.2 . . . no C(15) C(16) C(17) 107.2(2) . . . yes C(15) C(16) H(26) 126.7 . . . no C(17) C(16) H(26) 126.1 . . . no Cr(1) C(17) C(16) 71.2(1) . . . yes Cr(1) C(17) C(18) 72.1(1) . . . yes Cr(1) C(17) H(27) 122.2 . . . no C(16) C(17) C(18) 107.9(2) . . . yes C(16) C(17) H(27) 126.1 . . . no C(18) C(17) H(27) 126.0 . . . no Cr(1) C(18) C(14) 70.7(1) . . . yes Cr(1) C(18) C(17) 72.5(1) . . . yes Cr(1) C(18) H(28) 122.3 . . . no C(14) C(18) C(17) 107.8(2) . . . yes C(14) C(18) H(28) 126.2 . . . no C(17) C(18) H(28) 126.0 . . . no Cr(1) C(19) C(20) 116.8(1) . . . yes Cr(1) C(19) H(29) 107.7 . . . no Cr(1) C(19) H(30) 107.7 . . . no C(20) C(19) H(29) 107.5 . . . no C(20) C(19) H(30) 107.6 . . . no H(29) C(19) H(30) 109.4 . . . no C(19) C(20) C(21) 122.5(2) . . . yes C(19) C(20) C(25) 121.2(2) . . . yes C(21) C(20) C(25) 116.2(2) . . . yes C(20) C(21) C(22) 121.6(2) . . . yes C(20) C(21) H(31) 119.2 . . . no C(22) C(21) H(31) 119.3 . . . no C(21) C(22) C(23) 120.8(2) . . . yes C(21) C(22) H(32) 119.6 . . . no C(23) C(22) H(32) 119.5 . . . no C(22) C(23) C(24) 118.7(2) . . . yes C(22) C(23) H(33) 120.8 . . . no C(24) C(23) H(33) 120.5 . . . no C(23) C(24) C(25) 120.8(3) . . . yes C(23) C(24) H(34) 119.8 . . . no C(25) C(24) H(34) 119.5 . . . no C(20) C(25) C(24) 121.8(2) . . . yes C(20) C(25) H(35) 119.1 . . . no C(24) C(25) H(35) 119.1 . . . no #-------------------------------------------------------------------------- loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cr(1) N(1) Si(1) C(8) . . . . -13.2(2) no Cr(1) N(1) Si(1) C(9) . . . . -133.8(2) no Cr(1) N(1) Si(1) C(10) . . . . 104.3(2) no Cr(1) N(1) C(1) N(2) . . . . 1.0(2) no Cr(1) N(1) C(1) C(2) . . . . -177.3(2) no Cr(1) N(2) Si(2) C(11) . . . . 85.2(2) no Cr(1) N(2) Si(2) C(12) . . . . -154.4(2) no Cr(1) N(2) Si(2) C(13) . . . . -32.7(2) no Cr(1) N(2) C(1) N(1) . . . . -1.0(2) no Cr(1) N(2) C(1) C(2) . . . . 177.3(2) no Cr(1) C(14) C(15) C(16) . . . . -65.1(2) no Cr(1) C(14) C(18) C(17) . . . . 63.5(2) no Cr(1) C(15) C(14) C(18) . . . . 64.6(2) no Cr(1) C(15) C(16) C(17) . . . . -63.9(2) no Cr(1) C(16) C(15) C(14) . . . . 64.6(2) no Cr(1) C(16) C(17) C(18) . . . . -63.2(2) no Cr(1) C(17) C(16) C(15) . . . . 62.6(2) no Cr(1) C(17) C(18) C(14) . . . . -62.3(2) no Cr(1) C(18) C(14) C(15) . . . . -63.3(2) no Cr(1) C(18) C(17) C(16) . . . . 62.6(2) no Cr(1) C(19) C(20) C(21) . . . . -89.2(2) no Cr(1) C(19) C(20) C(25) . . . . 88.9(2) no Si(1) N(1) Cr(1) N(2) . . . . -171.1(2) no Si(1) N(1) Cr(1) C(14) . . . . 22.6(2) no Si(1) N(1) Cr(1) C(15) . . . . 53.0(4) no Si(1) N(1) Cr(1) C(16) . . . . 111.2(2) no Si(1) N(1) Cr(1) C(17) . . . . 86.9(2) no Si(1) N(1) Cr(1) C(18) . . . . 50.0(2) no Si(1) N(1) Cr(1) C(19) . . . . -72.0(2) no Si(1) N(1) C(1) N(2) . . . . 172.7(1) no Si(1) N(1) C(1) C(2) . . . . -5.5(3) no Si(2) N(2) Cr(1) N(1) . . . . -168.0(2) no Si(2) N(2) Cr(1) C(14) . . . . -16.7(3) no Si(2) N(2) Cr(1) C(15) . . . . -0.7(2) no Si(2) N(2) Cr(1) C(16) . . . . -29.7(2) no Si(2) N(2) Cr(1) C(17) . . . . -66.0(2) no Si(2) N(2) Cr(1) C(18) . . . . -82.6(2) no Si(2) N(2) Cr(1) C(19) . . . . 104.5(1) no Si(2) N(2) C(1) N(1) . . . . 168.7(1) no Si(2) N(2) C(1) C(2) . . . . -13.0(3) no N(1) Cr(1) N(2) C(1) . . . . 0.7(1) no N(1) Cr(1) C(14) C(15) . . . . 166.9(1) no N(1) Cr(1) C(14) C(18) . . . . 49.7(2) no N(1) Cr(1) C(15) C(14) . . . . -40.2(4) no N(1) Cr(1) C(15) C(16) . . . . 75.5(4) no N(1) Cr(1) C(16) C(15) . . . . -157.8(1) no N(1) Cr(1) C(16) C(17) . . . . -41.8(2) no N(1) Cr(1) C(17) C(16) . . . . 152.0(1) no N(1) Cr(1) C(17) C(18) . . . . -91.3(1) no N(1) Cr(1) C(18) C(14) . . . . -143.9(1) no N(1) Cr(1) C(18) C(17) . . . . 99.4(2) no N(1) Cr(1) C(19) C(20) . . . . -158.1(2) no N(1) C(1) C(2) C(3) . . . . 86.3(3) no N(1) C(1) C(2) C(7) . . . . -96.7(2) no N(2) Cr(1) N(1) C(1) . . . . -0.7(1) no N(2) Cr(1) C(14) C(15) . . . . 23.1(3) no N(2) Cr(1) C(14) C(18) . . . . -94.1(3) no N(2) Cr(1) C(15) C(14) . . . . -170.0(1) no N(2) Cr(1) C(15) C(16) . . . . -54.3(2) no N(2) Cr(1) C(16) C(15) . . . . 136.9(1) no N(2) Cr(1) C(16) C(17) . . . . -107.1(1) no N(2) Cr(1) C(17) C(16) . . . . 81.6(1) no N(2) Cr(1) C(17) C(18) . . . . -161.6(1) no N(2) Cr(1) C(18) C(14) . . . . 144.9(1) no N(2) Cr(1) C(18) C(17) . . . . 28.2(2) no N(2) Cr(1) C(19) C(20) . . . . -91.6(2) no N(2) C(1) C(2) C(3) . . . . -91.8(2) no N(2) C(1) C(2) C(7) . . . . 85.1(2) no C(1) N(1) Cr(1) C(14) . . . . -167.0(1) no C(1) N(1) Cr(1) C(15) . . . . -136.6(3) no C(1) N(1) Cr(1) C(16) . . . . -78.3(2) no C(1) N(1) Cr(1) C(17) . . . . -102.7(1) no C(1) N(1) Cr(1) C(18) . . . . -139.5(1) no C(1) N(1) Cr(1) C(19) . . . . 98.4(1) no C(1) N(1) Si(1) C(8) . . . . 179.5(2) no C(1) N(1) Si(1) C(9) . . . . 58.9(2) no C(1) N(1) Si(1) C(10) . . . . -63.0(2) no C(1) N(2) Cr(1) C(14) . . . . 152.0(2) no C(1) N(2) Cr(1) C(15) . . . . 168.0(1) no C(1) N(2) Cr(1) C(16) . . . . 138.9(1) no C(1) N(2) Cr(1) C(17) . . . . 102.7(1) no C(1) N(2) Cr(1) C(18) . . . . 86.0(2) no C(1) N(2) Cr(1) C(19) . . . . -86.9(1) no C(1) N(2) Si(2) C(11) . . . . -79.5(2) no C(1) N(2) Si(2) C(12) . . . . 41.0(2) no C(1) N(2) Si(2) C(13) . . . . 162.6(2) no C(1) C(2) C(3) C(4) . . . . 177.4(2) no C(1) C(2) C(7) C(6) . . . . -176.5(2) no C(2) C(3) C(4) C(5) . . . . -1.0(4) no C(2) C(7) C(6) C(5) . . . . -0.8(4) no C(3) C(2) C(7) C(6) . . . . 0.5(3) no C(3) C(4) C(5) C(6) . . . . 0.7(4) no C(4) C(3) C(2) C(7) . . . . 0.4(4) no C(4) C(5) C(6) C(7) . . . . 0.2(4) no C(14) Cr(1) C(15) C(16) . . . . 115.8(2) no C(14) Cr(1) C(16) C(15) . . . . -37.6(1) no C(14) Cr(1) C(16) C(17) . . . . 78.4(2) no C(14) Cr(1) C(17) C(16) . . . . -79.5(2) no C(14) Cr(1) C(17) C(18) . . . . 37.3(1) no C(14) Cr(1) C(18) C(17) . . . . -116.7(2) no C(14) Cr(1) C(19) C(20) . . . . 70.1(2) no C(14) C(15) Cr(1) C(16) . . . . -115.8(2) no C(14) C(15) Cr(1) C(17) . . . . -78.0(2) no C(14) C(15) Cr(1) C(18) . . . . -36.9(1) no C(14) C(15) Cr(1) C(19) . . . . 84.1(1) no C(14) C(15) C(16) C(17) . . . . 0.7(3) no C(14) C(18) Cr(1) C(15) . . . . 37.0(1) no C(14) C(18) Cr(1) C(16) . . . . 79.1(2) no C(14) C(18) Cr(1) C(17) . . . . 116.7(2) no C(14) C(18) Cr(1) C(19) . . . . -43.3(2) no C(14) C(18) C(17) C(16) . . . . 0.3(3) no C(15) Cr(1) C(14) C(18) . . . . -117.2(2) no C(15) Cr(1) C(16) C(17) . . . . 116.0(2) no C(15) Cr(1) C(17) C(16) . . . . -37.7(1) no C(15) Cr(1) C(17) C(18) . . . . 79.0(2) no C(15) Cr(1) C(18) C(17) . . . . -79.7(2) no C(15) Cr(1) C(19) C(20) . . . . 34.4(2) no C(15) C(14) Cr(1) C(16) . . . . 38.0(1) no C(15) C(14) Cr(1) C(17) . . . . 80.2(2) no C(15) C(14) Cr(1) C(18) . . . . 117.2(2) no C(15) C(14) Cr(1) C(19) . . . . -99.1(1) no C(15) C(14) C(18) C(17) . . . . 0.1(3) no C(15) C(16) Cr(1) C(17) . . . . -116.0(2) no C(15) C(16) Cr(1) C(18) . . . . -79.2(2) no C(15) C(16) Cr(1) C(19) . . . . 26.5(2) no C(15) C(16) C(17) C(18) . . . . -0.6(3) no C(16) Cr(1) C(14) C(18) . . . . -79.2(2) no C(16) Cr(1) C(17) C(18) . . . . 116.8(2) no C(16) Cr(1) C(18) C(17) . . . . -37.6(2) no C(16) Cr(1) C(19) C(20) . . . . 19.0(2) no C(16) C(15) Cr(1) C(17) . . . . 37.7(2) no C(16) C(15) Cr(1) C(18) . . . . 78.9(2) no C(16) C(15) Cr(1) C(19) . . . . -160.1(2) no C(16) C(15) C(14) C(18) . . . . -0.5(3) no C(16) C(17) Cr(1) C(18) . . . . -116.8(2) no C(16) C(17) Cr(1) C(19) . . . . -78.0(3) no C(17) Cr(1) C(14) C(18) . . . . -37.0(2) no C(17) Cr(1) C(19) C(20) . . . . 68.8(3) no C(17) C(16) Cr(1) C(18) . . . . 36.8(1) no C(17) C(16) Cr(1) C(19) . . . . 142.5(2) no C(17) C(18) Cr(1) C(19) . . . . -160.0(1) no C(18) Cr(1) C(19) C(20) . . . . 93.7(2) no C(18) C(14) Cr(1) C(19) . . . . 143.7(2) no C(18) C(17) Cr(1) C(19) . . . . 38.8(3) no C(19) C(20) C(21) C(22) . . . . 176.8(2) no C(19) C(20) C(25) C(24) . . . . -177.3(2) no C(20) C(21) C(22) C(23) . . . . 0.5(4) no C(20) C(25) C(24) C(23) . . . . 0.4(4) no C(21) C(20) C(25) C(24) . . . . 1.0(4) no C(21) C(22) C(23) C(24) . . . . 0.9(4) no C(22) C(21) C(20) C(25) . . . . -1.4(3) no C(22) C(23) C(24) C(25) . . . . -1.4(4) no #-------------------------------------------------------------------------- #======END data_ks005/AG95 _database_code_CSD 191565 #-------------------------------------------------------------------------- _audit_creation_date '2002-07-30' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #-------------------------------------------------------------------------- _computing_data_collection 'd*TREK (MSC, 1996-1998)' _computing_cell_refinement 'd*TREK (MSC, 1996-1998)' _computing_data_reduction 'd*TREK (MSC, 1996-1998)' _computing_structure_solution ; SIR97 (Altomare, et. al. 1998) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #-------------------------------------------------------------------------- _cell_length_a 10.1145(3) _cell_length_b 12.0381(3) _cell_length_c 18.5467(9) _cell_angle_alpha 90 _cell_angle_beta 104.055(2) _cell_angle_gamma 90 _cell_volume 2190.6(1) _cell_formula_units_Z 4 _cell_measurement_temperature 173.2 _cell_measurement_reflns_used 12358 _cell_measurement_theta_min 3.16 _cell_measurement_theta_max 28.70 #-------------------------------------------------------------------------- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' #-------------------------------------------------------------------------- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'needle' _exptl_crystal_colour 'blue' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 416.05 _chemical_formula_analytical ? _chemical_formula_sum 'C18 H28 Cl Cr N2 Si2 ' _chemical_formula_moiety 'C18 H28 Cl Cr N2 Si2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 876.00 _exptl_absorpt_coefficient_mu 0.756 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.8084 _exptl_special_details ; Data were collected in 0.50\% oscillations with 27.0 s exposures. A sweep of data was done using \f oscillations from 0.0 to 190.0\% at \c == -90\% and a second sweep was performed using \w oscillations between -18.0 and 23.0\% at \c == -90.0\%. The crystal-to-detector distance was 39.76 mm. The detector swing angle was -5.5\%. The absorption correction is based on a three-dimensional analysis of symmetry-equivalent data and is performed along with batch scaling in a single step. The resulting transmission factors, therefore, include contributions from absorption, crystal decay, and detectable variations in beam intensity. ; #-------------------------------------------------------------------------- _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_measurement_device_type 'Rigaku/ADSC CCD' _diffrn_detector_area_resol_mean 11.76 _diffrn_measurement_method 'area detector' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 19652 _reflns_number_total 4729 _reflns_number_gt 3677 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.03873 _diffrn_reflns_av_sigmaI/netI 0.080 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 28.70 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #-------------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 72 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 112 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Si 0 8 0.072 0.071 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 4 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cr 0 4 0.284 0.624 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #-------------------------------------------------------------------------- loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Cr(1) 0.52816(2) 0.24224(2) 0.05420(1) 0.01463(7) 1.000 . Uani d ? Cl(1) 0.56642(5) 0.39288(4) 0.13204(2) 0.0293(1) 1.000 . Uani d ? Si(1) 0.63763(5) 0.06217(4) 0.20658(2) 0.0208(1) 1.000 . Uani d ? Si(2) 0.17543(5) 0.27299(4) 0.03311(2) 0.0223(1) 1.000 . Uani d ? N(1) 0.5213(1) 0.1295(1) 0.13442(7) 0.0167(3) 1.000 . Uani d ? N(2) 0.3363(1) 0.2120(1) 0.06468(7) 0.0197(3) 1.000 . Uani d ? C(1) 0.3890(2) 0.1507(1) 0.12430(8) 0.0167(4) 1.000 . Uani d ? C(2) 0.3082(2) 0.1152(1) 0.17775(9) 0.0204(4) 1.000 . Uani d ? C(3) 0.3232(2) 0.1732(2) 0.2439(1) 0.0337(5) 1.000 . Uani d ? C(4) 0.2472(2) 0.1435(2) 0.2938(1) 0.0481(7) 1.000 . Uani d ? C(5) 0.1582(2) 0.0556(2) 0.2785(1) 0.0498(7) 1.000 . Uani d ? C(6) 0.1433(2) -0.0032(2) 0.2128(1) 0.0403(6) 1.000 . Uani d ? C(7) 0.2179(2) 0.0269(2) 0.1621(1) 0.0281(5) 1.000 . Uani d ? C(8) 0.7691(2) 0.0008(2) 0.1634(1) 0.0366(5) 1.000 . Uani d ? C(9) 0.7209(3) 0.1658(2) 0.2773(1) 0.0516(7) 1.000 . Uani d ? C(10) 0.5589(2) -0.0505(2) 0.2506(1) 0.0330(5) 1.000 . Uani d ? C(11) 0.2031(2) 0.4044(2) -0.0134(2) 0.0538(7) 1.000 . Uani d ? C(12) 0.0649(2) 0.1782(2) -0.0345(1) 0.0449(6) 1.000 . Uani d ? C(13) 0.0895(2) 0.3071(2) 0.1082(1) 0.0451(6) 1.000 . Uani d ? C(14) 0.5590(2) 0.3241(2) -0.04925(9) 0.0295(5) 1.000 . Uani d ? C(15) 0.6884(2) 0.2990(2) -0.0035(1) 0.0313(5) 1.000 . Uani d ? C(16) 0.6995(2) 0.1839(2) 0.0052(1) 0.0318(5) 1.000 . Uani d ? C(17) 0.5756(2) 0.1362(2) -0.0351(1) 0.0319(5) 1.000 . Uani d ? C(18) 0.4900(2) 0.2233(2) -0.06971(9) 0.0312(5) 1.000 . Uani d ? H(1) 0.3880 0.2350 0.2556 0.041 1.000 . Uiso c ? H(2) 0.2567 0.1855 0.3400 0.058 1.000 . Uiso c ? H(3) 0.1055 0.0344 0.3143 0.060 1.000 . Uiso c ? H(4) 0.0802 -0.0659 0.2023 0.048 1.000 . Uiso c ? H(5) 0.2068 -0.0141 0.1154 0.034 1.000 . Uiso c ? H(6) 0.7247 -0.0304 0.1147 0.044 1.000 . Uiso c ? H(7) 0.8181 -0.0580 0.1955 0.044 1.000 . Uiso c ? H(8) 0.8334 0.0588 0.1571 0.044 1.000 . Uiso c ? H(9) 0.7981 0.1310 0.3123 0.062 1.000 . Uiso c ? H(10) 0.7536 0.2284 0.2525 0.062 1.000 . Uiso c ? H(11) 0.6550 0.1926 0.3042 0.062 1.000 . Uiso c ? H(12) 0.6303 -0.0911 0.2860 0.040 1.000 . Uiso c ? H(13) 0.4950 -0.0182 0.2769 0.040 1.000 . Uiso c ? H(14) 0.5100 -0.1016 0.2122 0.040 1.000 . Uiso c ? H(15) 0.1148 0.4376 -0.0372 0.064 1.000 . Uiso c ? H(16) 0.2558 0.4559 0.0232 0.064 1.000 . Uiso c ? H(17) 0.2531 0.3885 -0.0515 0.064 1.000 . Uiso c ? H(18) -0.0228 0.2145 -0.0552 0.054 1.000 . Uiso c ? H(19) 0.1092 0.1606 -0.0744 0.054 1.000 . Uiso c ? H(20) 0.0498 0.1097 -0.0090 0.054 1.000 . Uiso c ? H(21) 0.1513 0.3508 0.1468 0.054 1.000 . Uiso c ? H(22) 0.0069 0.3504 0.0875 0.054 1.000 . Uiso c ? H(23) 0.0649 0.2384 0.1300 0.054 1.000 . Uiso c ? H(24) 0.5233 0.3984 -0.0642 0.036 1.000 . Uiso c ? H(25) 0.7588 0.3534 0.0185 0.038 1.000 . Uiso c ? H(26) 0.7789 0.1433 0.0343 0.038 1.000 . Uiso c ? H(27) 0.5532 0.0569 -0.0383 0.039 1.000 . Uiso c ? H(28) 0.3985 0.2152 -0.1024 0.038 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cr(1) 0.0133(1) 0.0170(1) 0.0146(1) -0.00075(9) 0.0052(1) 0.00033(8) Cl(1) 0.0351(2) 0.0218(2) 0.0299(2) -0.0017(2) 0.0057(2) -0.0083(2) Si(1) 0.0210(2) 0.0209(3) 0.0189(2) 0.0006(2) 0.0016(2) 0.0028(2) Si(2) 0.0143(2) 0.0271(3) 0.0243(2) 0.0027(2) 0.0024(2) -0.0014(2) N(1) 0.0163(6) 0.0177(7) 0.0172(6) -0.0002(5) 0.0063(5) 0.0017(5) N(2) 0.0145(6) 0.0251(8) 0.0196(6) -0.0007(5) 0.0041(5) 0.0024(5) C(1) 0.0175(7) 0.0155(8) 0.0180(7) -0.0024(6) 0.0057(6) -0.0031(5) C(2) 0.0177(7) 0.0225(9) 0.0230(8) 0.0006(6) 0.0090(6) 0.0024(6) C(3) 0.036(1) 0.040(1) 0.0297(9) -0.0069(9) 0.0177(8) -0.0057(8) C(4) 0.051(1) 0.071(2) 0.030(1) 0.001(1) 0.025(1) -0.002(1) C(5) 0.042(1) 0.066(2) 0.053(1) 0.003(1) 0.033(1) 0.022(1) C(6) 0.027(1) 0.036(1) 0.063(1) -0.0025(8) 0.021(1) 0.016(1) C(7) 0.0213(8) 0.025(1) 0.040(1) -0.0018(7) 0.0115(8) 0.0028(7) C(8) 0.0235(9) 0.043(1) 0.045(1) 0.0107(8) 0.0103(8) 0.0157(9) C(9) 0.063(2) 0.040(1) 0.037(1) -0.002(1) -0.017(1) -0.0040(9) C(10) 0.035(1) 0.033(1) 0.033(1) 0.0070(8) 0.0133(8) 0.0154(8) C(11) 0.037(1) 0.046(1) 0.074(2) 0.008(1) 0.004(1) 0.027(1) C(12) 0.0225(9) 0.056(1) 0.050(1) 0.0038(9) -0.0042(9) -0.020(1) C(13) 0.034(1) 0.061(2) 0.040(1) 0.021(1) 0.0085(9) -0.008(1) C(14) 0.040(1) 0.029(1) 0.0249(8) 0.0030(8) 0.0183(8) 0.0097(7) C(15) 0.0274(9) 0.037(1) 0.036(1) -0.0068(8) 0.0201(8) 0.0018(8) C(16) 0.030(1) 0.040(1) 0.0325(9) 0.0117(8) 0.0212(8) 0.0079(8) C(17) 0.052(1) 0.024(1) 0.0278(9) -0.0016(9) 0.0252(9) -0.0043(7) C(18) 0.038(1) 0.042(1) 0.0144(8) -0.0023(9) 0.0074(7) -0.0013(7) #-------------------------------------------------------------------------- _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w == 1/[\s^2^(Fo^2^)]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4524 _refine_ls_number_parameters 217 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.027 _refine_ls_wR_factor_all 0.0820 _refine_ls_wR_factor_ref 0.082 _refine_ls_goodness_of_fit_all 1.169 _refine_ls_goodness_of_fit_ref 1.169 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.1030 _refine_diff_density_min -0.40 _refine_diff_density_max 0.37 #-------------------------------------------------------------------------- _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr(1) Cl(1) 2.2915(5) . . yes Cr(1) N(1) 2.028(1) . . yes Cr(1) N(2) 2.029(1) . . yes Cr(1) C(14) 2.245(2) . . yes Cr(1) C(15) 2.254(2) . . yes Cr(1) C(16) 2.255(2) . . yes Cr(1) C(17) 2.234(2) . . yes Cr(1) C(18) 2.247(2) . . yes Si(1) N(1) 1.751(1) . . yes Si(1) C(8) 1.863(2) . . yes Si(1) C(9) 1.858(2) . . yes Si(1) C(10) 1.860(2) . . yes Si(2) N(2) 1.751(1) . . yes Si(2) C(11) 1.855(2) . . yes Si(2) C(12) 1.855(2) . . yes Si(2) C(13) 1.858(2) . . yes N(1) C(1) 1.330(2) . . yes N(2) C(1) 1.329(2) . . yes C(1) C(2) 1.492(2) . . yes C(2) C(3) 1.388(2) . . yes C(2) C(7) 1.385(2) . . yes C(3) C(4) 1.386(3) . . yes C(3) H(1) 0.98 . . no C(4) C(5) 1.373(4) . . yes C(4) H(2) 0.98 . . no C(5) C(6) 1.385(3) . . yes C(5) H(3) 0.98 . . no C(6) C(7) 1.389(3) . . yes C(6) H(4) 0.98 . . no C(7) H(5) 0.98 . . no C(8) H(6) 0.98 . . no C(8) H(7) 0.98 . . no C(8) H(8) 0.98 . . no C(9) H(9) 0.98 . . no C(9) H(10) 0.98 . . no C(9) H(11) 0.98 . . no C(10) H(12) 0.98 . . no C(10) H(13) 0.98 . . no C(10) H(14) 0.98 . . no C(11) H(15) 0.98 . . no C(11) H(16) 0.98 . . no C(11) H(17) 0.98 . . no C(12) H(18) 0.98 . . no C(12) H(19) 0.98 . . no C(12) H(20) 0.98 . . no C(13) H(21) 0.98 . . no C(13) H(22) 0.98 . . no C(13) H(23) 0.98 . . no C(14) C(15) 1.408(3) . . yes C(14) C(18) 1.405(3) . . yes C(14) H(24) 0.98 . . no C(15) C(16) 1.396(3) . . yes C(15) H(25) 0.98 . . no C(16) C(17) 1.415(3) . . yes C(16) H(26) 0.98 . . no C(17) C(18) 1.411(3) . . yes C(17) H(27) 0.98 . . no C(18) H(28) 0.98 . . no #-------------------------------------------------------------------------- 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Cr(1) N(1) 95.64(4) . . . yes Cl(1) Cr(1) N(2) 95.78(4) . . . yes Cl(1) Cr(1) C(14) 98.86(5) . . . yes Cl(1) Cr(1) C(15) 91.62(5) . . . yes Cl(1) Cr(1) C(16) 118.13(6) . . . yes Cl(1) Cr(1) C(17) 152.31(5) . . . yes Cl(1) Cr(1) C(18) 133.25(6) . . . yes N(1) Cr(1) N(2) 66.78(5) . . . yes N(1) Cr(1) C(14) 163.23(6) . . . yes N(1) Cr(1) C(15) 135.07(6) . . . yes N(1) Cr(1) C(16) 104.69(6) . . . yes N(1) Cr(1) C(17) 102.34(6) . . . yes N(1) Cr(1) C(18) 130.88(7) . . . yes N(2) Cr(1) C(14) 119.68(6) . . . yes N(2) Cr(1) C(15) 156.09(6) . . . yes N(2) Cr(1) C(16) 145.98(7) . . . yes N(2) Cr(1) C(17) 110.57(7) . . . yes N(2) Cr(1) C(18) 98.57(7) . . . yes C(14) Cr(1) C(15) 36.48(7) . . . yes C(14) Cr(1) C(16) 60.81(7) . . . yes C(14) Cr(1) C(17) 61.13(7) . . . yes C(14) Cr(1) C(18) 36.44(7) . . . yes C(15) Cr(1) C(16) 36.08(8) . . . yes C(15) Cr(1) C(17) 60.81(7) . . . yes C(15) Cr(1) C(18) 60.66(7) . . . yes C(16) Cr(1) C(17) 36.76(7) . . . yes C(16) Cr(1) C(18) 60.95(7) . . . yes C(17) Cr(1) C(18) 36.69(7) . . . yes N(1) Si(1) C(8) 105.79(7) . . . yes N(1) Si(1) C(9) 109.51(9) . . . yes N(1) Si(1) C(10) 113.15(8) . . . yes C(8) Si(1) C(9) 108.7(1) . . . yes C(8) Si(1) C(10) 109.04(9) . . . yes C(9) Si(1) C(10) 110.4(1) . . . yes N(2) Si(2) C(11) 106.27(9) . . . yes N(2) Si(2) C(12) 109.05(8) . . . yes N(2) Si(2) C(13) 114.06(8) . . . yes C(11) Si(2) C(12) 110.2(1) . . . yes C(11) Si(2) C(13) 108.1(1) . . . yes C(12) Si(2) C(13) 109.1(1) . . . yes Cr(1) N(1) Si(1) 137.23(7) . . . yes Cr(1) N(1) C(1) 88.87(9) . . . yes Si(1) N(1) C(1) 131.5(1) . . . yes Cr(1) N(2) Si(2) 136.49(8) . . . yes Cr(1) N(2) C(1) 88.83(9) . . . yes Si(2) N(2) C(1) 131.6(1) . . . yes N(1) C(1) N(2) 114.3(1) . . . yes N(1) C(1) C(2) 123.1(1) . . . yes N(2) C(1) C(2) 122.6(1) . . . yes C(1) C(2) C(3) 118.9(2) . . . yes C(1) C(2) C(7) 121.3(1) . . . yes C(3) C(2) C(7) 119.8(2) . . . yes C(2) C(3) C(4) 120.0(2) . . . yes C(2) C(3) H(1) 120.1 . . . no C(4) C(3) H(1) 119.9 . . . no C(3) C(4) C(5) 120.2(2) . . . yes C(3) C(4) H(2) 119.9 . . . no C(5) C(4) H(2) 119.9 . . . no C(4) C(5) C(6) 120.1(2) . . . yes C(4) C(5) H(3) 119.8 . . . no C(6) C(5) H(3) 120.1 . . . no C(5) C(6) C(7) 120.1(2) . . . yes C(5) C(6) H(4) 119.8 . . . no C(7) C(6) H(4) 120.2 . . . no C(2) C(7) C(6) 119.8(2) . . . yes C(2) C(7) H(5) 120.1 . . . no C(6) C(7) H(5) 120.1 . . . no Si(1) C(8) H(6) 109.4 . . . no Si(1) C(8) H(7) 109.5 . . . no Si(1) C(8) H(8) 109.4 . . . no H(6) C(8) H(7) 109.5 . . . no H(6) C(8) H(8) 109.4 . . . no H(7) C(8) H(8) 109.5 . . . no Si(1) C(9) H(9) 109.4 . . . no Si(1) C(9) H(10) 109.4 . . . no Si(1) C(9) H(11) 109.4 . . . no H(9) C(9) H(10) 109.5 . . . no H(9) C(9) H(11) 109.6 . . . no H(10) C(9) H(11) 109.6 . . . no Si(1) C(10) H(12) 109.4 . . . no Si(1) C(10) H(13) 109.5 . . . no Si(1) C(10) H(14) 109.4 . . . no H(12) C(10) H(13) 109.5 . . . no H(12) C(10) H(14) 109.5 . . . no H(13) C(10) H(14) 109.6 . . . no Si(2) C(11) H(15) 109.5 . . . no Si(2) C(11) H(16) 109.7 . . . no Si(2) C(11) H(17) 109.3 . . . no H(15) C(11) H(16) 109.7 . . . no H(15) C(11) H(17) 109.2 . . . no H(16) C(11) H(17) 109.5 . . . no Si(2) C(12) H(18) 109.3 . . . no Si(2) C(12) H(19) 109.4 . . . no Si(2) C(12) H(20) 109.3 . . . no H(18) C(12) H(19) 109.7 . . . no H(18) C(12) H(20) 109.4 . . . no H(19) C(12) H(20) 109.7 . . . no Si(2) C(13) H(21) 109.5 . . . no Si(2) C(13) H(22) 109.5 . . . no Si(2) C(13) H(23) 109.5 . . . no H(21) C(13) H(22) 109.4 . . . no H(21) C(13) H(23) 109.5 . . . no H(22) C(13) H(23) 109.4 . . . no Cr(1) C(14) C(15) 72.1(1) . . . yes Cr(1) C(14) C(18) 71.9(1) . . . yes Cr(1) C(14) H(24) 121.6 . . . no C(15) C(14) C(18) 107.8(2) . . . yes C(15) C(14) H(24) 126.2 . . . no C(18) C(14) H(24) 126.0 . . . no Cr(1) C(15) C(14) 71.4(1) . . . yes Cr(1) C(15) C(16) 72.0(1) . . . yes Cr(1) C(15) H(25) 122.6 . . . no C(14) C(15) C(16) 108.6(2) . . . yes C(14) C(15) H(25) 125.6 . . . no C(16) C(15) H(25) 125.8 . . . no Cr(1) C(16) C(15) 71.9(1) . . . yes Cr(1) C(16) C(17) 70.8(1) . . . yes Cr(1) C(16) H(26) 122.7 . . . no C(15) C(16) C(17) 107.8(2) . . . yes C(15) C(16) H(26) 126.1 . . . no C(17) C(16) H(26) 126.1 . . . no Cr(1) C(17) C(16) 72.4(1) . . . yes Cr(1) C(17) C(18) 72.2(1) . . . yes Cr(1) C(17) H(27) 120.8 . . . no C(16) C(17) C(18) 107.8(2) . . . yes C(16) C(17) H(27) 126.1 . . . no C(18) C(17) H(27) 126.1 . . . no Cr(1) C(18) C(14) 71.7(1) . . . yes Cr(1) C(18) C(17) 71.1(1) . . . yes Cr(1) C(18) H(28) 123.0 . . . no C(14) C(18) C(17) 108.0(2) . . . yes C(14) C(18) H(28) 125.8 . . . no C(17) C(18) H(28) 126.2 . . . no #------------------------------------------------------------------------- #--- loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cr(1) N(1) Si(1) C(8) . . . . -51.7(1) no Cr(1) N(1) Si(1) C(9) . . . . 65.3(2) no Cr(1) N(1) Si(1) C(10) . . . . -171.0(1) no Cr(1) N(1) C(1) N(2) . . . . 10.5(1) no Cr(1) N(1) C(1) C(2) . . . . -165.7(1) no Cr(1) N(2) Si(2) C(11) . . . . -6.9(2) no Cr(1) N(2) Si(2) C(12) . . . . 111.8(1) no Cr(1) N(2) Si(2) C(13) . . . . -125.9(1) no Cr(1) N(2) C(1) N(1) . . . . -10.5(1) no Cr(1) N(2) C(1) C(2) . . . . 165.7(1) no Cr(1) C(14) C(15) C(16) . . . . 62.8(1) no Cr(1) C(14) C(18) C(17) . . . . -62.3(1) no Cr(1) C(15) C(14) C(18) . . . . -63.4(1) no Cr(1) C(15) C(16) C(17) . . . . 62.1(1) no Cr(1) C(16) C(15) C(14) . . . . -62.4(1) no Cr(1) C(16) C(17) C(18) . . . . 63.9(1) no Cr(1) C(17) C(16) C(15) . . . . -62.8(1) no Cr(1) C(17) C(18) C(14) . . . . 62.6(1) no Cr(1) C(18) C(14) C(15) . . . . 63.6(1) no Cr(1) C(18) C(17) C(16) . . . . -64.1(1) no Cl(1) Cr(1) N(1) Si(1) . . . . -75.7(1) no Cl(1) Cr(1) N(1) C(1) . . . . 87.07(9) no Cl(1) Cr(1) N(2) Si(2) . . . . 73.6(1) no Cl(1) Cr(1) N(2) C(1) . . . . -86.84(9) no Cl(1) Cr(1) C(14) C(15) . . . . 80.6(1) no Cl(1) Cr(1) C(14) C(18) . . . . -163.0(1) no Cl(1) Cr(1) C(15) C(14) . . . . -102.8(1) no Cl(1) Cr(1) C(15) C(16) . . . . 139.6(1) no Cl(1) Cr(1) C(16) C(15) . . . . -47.2(1) no Cl(1) Cr(1) C(16) C(17) . . . . -164.18(9) no Cl(1) Cr(1) C(17) C(16) . . . . 31.2(2) no Cl(1) Cr(1) C(17) C(18) . . . . -84.9(2) no Cl(1) Cr(1) C(18) C(14) . . . . 23.4(1) no Cl(1) Cr(1) C(18) C(17) . . . . 140.5(1) no Si(1) N(1) Cr(1) N(2) . . . . -169.6(1) no Si(1) N(1) Cr(1) C(14) . . . . 74.0(3) no Si(1) N(1) Cr(1) C(15) . . . . 22.3(2) no Si(1) N(1) Cr(1) C(16) . . . . 45.3(1) no Si(1) N(1) Cr(1) C(17) . . . . 83.1(1) no Si(1) N(1) Cr(1) C(18) . . . . 109.4(1) no Si(1) N(1) C(1) N(2) . . . . 175.0(1) no Si(1) N(1) C(1) C(2) . . . . -1.3(2) no Si(2) N(2) Cr(1) N(1) . . . . 167.3(1) no Si(2) N(2) Cr(1) C(14) . . . . -30.0(1) no Si(2) N(2) Cr(1) C(15) . . . . -33.7(2) no Si(2) N(2) Cr(1) C(16) . . . . -110.9(1) no Si(2) N(2) Cr(1) C(17) . . . . -97.7(1) no Si(2) N(2) Cr(1) C(18) . . . . -61.7(1) no Si(2) N(2) C(1) N(1) . . . . -172.6(1) no Si(2) N(2) C(1) C(2) . . . . 3.6(2) no N(1) Cr(1) N(2) C(1) . . . . 6.82(9) no N(1) Cr(1) C(14) C(15) . . . . -68.9(3) no N(1) Cr(1) C(14) C(18) . . . . 47.5(3) no N(1) Cr(1) C(15) C(14) . . . . 157.6(1) no N(1) Cr(1) C(15) C(16) . . . . 40.0(1) no N(1) Cr(1) C(16) C(15) . . . . -152.0(1) no N(1) Cr(1) C(16) C(17) . . . . 91.0(1) no N(1) Cr(1) C(17) C(16) . . . . -98.1(1) no N(1) Cr(1) C(17) C(18) . . . . 145.9(1) no N(1) Cr(1) C(18) C(14) . . . . -163.7(1) no N(1) Cr(1) C(18) C(17) . . . . -46.5(1) no N(1) C(1) C(2) C(3) . . . . 75.6(2) no N(1) C(1) C(2) C(7) . . . . -105.2(2) no N(2) Cr(1) N(1) C(1) . . . . -6.82(9) no N(2) Cr(1) C(14) C(15) . . . . -177.5(1) no N(2) Cr(1) C(14) C(18) . . . . -61.1(1) no N(2) Cr(1) C(15) C(14) . . . . 5.4(2) no N(2) Cr(1) C(15) C(16) . . . . -112.1(2) no N(2) Cr(1) C(16) C(15) . . . . 137.9(1) no N(2) Cr(1) C(16) C(17) . . . . 20.9(2) no N(2) Cr(1) C(17) C(16) . . . . -167.7(1) no N(2) Cr(1) C(17) C(18) . . . . 76.3(1) no N(2) Cr(1) C(18) C(14) . . . . 129.7(1) no N(2) Cr(1) C(18) C(17) . . . . -113.1(1) no N(2) C(1) C(2) C(3) . . . . -100.3(2) no N(2) C(1) C(2) C(7) . . . . 78.9(2) no C(1) N(1) Cr(1) C(14) . . . . -123.2(2) no C(1) N(1) Cr(1) C(15) . . . . -174.9(1) no C(1) N(1) Cr(1) C(16) . . . . -151.9(1) no C(1) N(1) Cr(1) C(17) . . . . -114.1(1) no C(1) N(1) Cr(1) C(18) . . . . -87.8(1) no C(1) N(1) Si(1) C(8) . . . . 151.6(2) no C(1) N(1) Si(1) C(9) . . . . -91.4(2) no C(1) N(1) Si(1) C(10) . . . . 32.3(2) no C(1) N(2) Cr(1) C(14) . . . . 169.5(1) no C(1) N(2) Cr(1) C(15) . . . . 165.8(2) no C(1) N(2) Cr(1) C(16) . . . . 88.7(1) no C(1) N(2) Cr(1) C(17) . . . . 101.8(1) no C(1) N(2) Cr(1) C(18) . . . . 137.8(1) no C(1) N(2) Si(2) C(11) . . . . 146.6(2) no C(1) N(2) Si(2) C(12) . . . . -94.7(2) no C(1) N(2) Si(2) C(13) . . . . 27.6(2) no C(1) C(2) C(3) C(4) . . . . 178.6(2) no C(1) C(2) C(7) C(6) . . . . -179.3(2) no C(2) C(3) C(4) C(5) . . . . 1.0(4) no C(2) C(7) C(6) C(5) . . . . 0.6(3) no C(3) C(2) C(7) C(6) . . . . -0.2(3) no C(3) C(4) C(5) C(6) . . . . -0.6(4) no C(4) C(3) C(2) C(7) . . . . -0.6(3) no C(4) C(5) C(6) C(7) . . . . -0.2(3) no C(14) Cr(1) C(15) C(16) . . . . -117.6(2) no C(14) Cr(1) C(16) C(15) . . . . 37.1(1) no C(14) Cr(1) C(16) C(17) . . . . -79.8(1) no C(14) Cr(1) C(17) C(16) . . . . 78.9(1) no C(14) Cr(1) C(17) C(18) . . . . -37.1(1) no C(14) Cr(1) C(18) C(17) . . . . 117.2(2) no C(14) C(15) Cr(1) C(16) . . . . 117.6(2) no C(14) C(15) Cr(1) C(17) . . . . 79.9(1) no C(14) C(15) Cr(1) C(18) . . . . 37.6(1) no C(14) C(15) C(16) C(17) . . . . -0.3(2) no C(14) C(18) Cr(1) C(15) . . . . -37.7(1) no C(14) C(18) Cr(1) C(16) . . . . -79.2(1) no C(14) C(18) Cr(1) C(17) . . . . -117.2(2) no C(14) C(18) C(17) C(16) . . . . -1.5(2) no C(15) Cr(1) C(14) C(18) . . . . 116.4(2) no C(15) Cr(1) C(16) C(17) . . . . -117.0(2) no C(15) Cr(1) C(17) C(16) . . . . 37.0(1) no C(15) Cr(1) C(17) C(18) . . . . -79.1(1) no C(15) Cr(1) C(18) C(17) . . . . 79.5(1) no C(15) C(14) Cr(1) C(16) . . . . -36.7(1) no C(15) C(14) Cr(1) C(17) . . . . -79.0(1) no C(15) C(14) Cr(1) C(18) . . . . -116.4(2) no C(15) C(14) C(18) C(17) . . . . 1.3(2) no C(15) C(16) Cr(1) C(17) . . . . 117.0(2) no C(15) C(16) Cr(1) C(18) . . . . 79.1(1) no C(15) C(16) C(17) C(18) . . . . 1.1(2) no C(16) Cr(1) C(14) C(18) . . . . 79.6(1) no C(16) Cr(1) C(17) C(18) . . . . -116.0(2) no C(16) Cr(1) C(18) C(17) . . . . 38.0(1) no C(16) C(15) Cr(1) C(17) . . . . -37.7(1) no C(16) C(15) Cr(1) C(18) . . . . -80.0(1) no C(16) C(15) C(14) C(18) . . . . -0.6(2) no C(16) C(17) Cr(1) C(18) . . . . 116.0(2) no C(17) Cr(1) C(14) C(18) . . . . 37.4(1) no C(17) C(16) Cr(1) C(18) . . . . -37.9(1) no #-------------------------------------------------------------------------- #======END data_ks006/AG179 _database_code_CSD 191566 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H34 Cr F3 N2 Si2' _chemical_formula_weight 539.73 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-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 16.205(2) _cell_length_b 9.982(2) _cell_length_c 35.488(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.757(4) _cell_angle_gamma 90.00 _cell_volume 5687.7(16) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 10027 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 27.96 _exptl_crystal_description platelet _exptl_crystal_colour purple _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2264 _exptl_absorpt_coefficient_mu 0.522 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6475 _exptl_absorpt_correction_T_max 1.0000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku/ADSC CCD' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean 11.76 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 17818 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0729 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 27.96 _reflns_number_total 9796 _reflns_number_gt 4160 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'd*TREK (MSC, 1996-1998)' _computing_cell_refinement 'd*TREK (MSC, 1996-1998)' _computing_data_reduction 'd*TREK (MSC, 1996-1998)' _computing_structure_solution ; SIR97 (Altomare, et. al. 1998) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w==1/[\s^2^(Fo^2^)+(0.0184P)^2^+15.4220P] where P==(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5449 _refine_ls_number_parameters 378 _refine_ls_number_restraints 88 _refine_ls_R_factor_all 0.0805 _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.1407 _refine_ls_wR_factor_gt 0.1294 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.029 _refine_ls_shift/su_mean 0.002 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.93564(3) 0.20839(5) 0.574204(15) 0.03070(16) Uani 1 d . A 1 Si1 Si 0.99956(7) 0.25505(11) 0.67213(3) 0.0426(3) Uani 1 d . A 1 Si2 Si 0.81012(6) -0.08016(10) 0.56735(3) 0.0387(3) Uani 1 d . A 1 F1A F 0.8945(3) -0.3466(8) 0.76530(19) 0.108(3) Uani 0.697(13) d PD A 1 F2A F 0.7877(4) -0.3990(5) 0.72687(13) 0.076(2) Uani 0.697(13) d PD A 1 F3A F 0.7792(5) -0.2426(5) 0.76644(18) 0.090(3) Uani 0.697(13) d PD A 1 N1 N 0.95543(17) 0.1732(3) 0.63106(8) 0.0316(6) Uani 1 d . A 1 N2 N 0.87946(17) 0.0382(3) 0.58941(8) 0.0314(6) Uani 1 d . A 1 C1 C 0.90873(19) 0.0632(3) 0.62549(9) 0.0272(6) Uani 1 d . A 1 C2 C 0.8904(2) -0.0259(3) 0.65760(9) 0.0305(7) Uani 1 d . A 1 C3 C 0.8210(2) -0.0035(4) 0.67536(11) 0.0394(8) Uani 1 d . A 1 H3 H 0.7856 0.0703 0.6678 0.047 Uiso 1 calc R A 1 C4 C 0.8025(2) -0.0881(4) 0.70425(11) 0.0441(9) Uani 1 d . A 1 H4 H 0.7554 -0.0711 0.7168 0.053 Uiso 1 calc R A 1 C5 C 0.8533(2) -0.1973(4) 0.71457(11) 0.0430(9) Uani 1 d . A 1 C6 C 0.9227(3) -0.2200(4) 0.69686(14) 0.0568(12) Uani 1 d . A 1 H6 H 0.9577 -0.2946 0.7041 0.068 Uiso 1 calc R A 1 C7 C 0.9414(2) -0.1340(4) 0.66860(13) 0.0532(11) Uani 1 d . A 1 H7 H 0.9897 -0.1493 0.6567 0.064 Uiso 1 calc R A 1 C8 C 1.0716(4) 0.3841(6) 0.65693(16) 0.089(2) Uani 1 d . A 1 H8A H 1.1156 0.3400 0.6451 0.134 Uiso 1 calc R A 1 H8B H 1.0965 0.4353 0.6791 0.134 Uiso 1 calc R A 1 H8C H 1.0404 0.4449 0.6385 0.134 Uiso 1 calc R A 1 C9 C 0.9163(3) 0.3404(5) 0.69457(13) 0.0581(11) Uani 1 d . A 1 H9A H 0.8852 0.4010 0.6761 0.087 Uiso 1 calc R A 1 H9B H 0.9416 0.3917 0.7167 0.087 Uiso 1 calc R A 1 H9C H 0.8783 0.2732 0.7027 0.087 Uiso 1 calc R A 1 C10 C 1.0593(3) 0.1393(6) 0.70697(13) 0.0733(15) Uani 1 d . A 1 H10A H 1.1029 0.0948 0.6950 0.110 Uiso 1 calc R A 1 H10B H 1.0215 0.0718 0.7151 0.110 Uiso 1 calc R A 1 H10C H 1.0848 0.1904 0.7291 0.110 Uiso 1 calc R A 1 C11 C 0.7016(2) -0.0267(4) 0.56972(14) 0.0564(11) Uani 1 d . A 1 H11A H 0.6918 -0.0230 0.5963 0.085 Uiso 1 calc R A 1 H11B H 0.6631 -0.0910 0.5559 0.085 Uiso 1 calc R A 1 H11C H 0.6924 0.0622 0.5582 0.085 Uiso 1 calc R A 1 C12 C 0.8243(4) -0.2491(4) 0.5895(2) 0.086(2) Uani 1 d . A 1 H12A H 0.8157 -0.2436 0.6163 0.129 Uiso 1 calc R A 1 H12B H 0.8808 -0.2813 0.5879 0.129 Uiso 1 calc R A 1 H12C H 0.7837 -0.3114 0.5761 0.129 Uiso 1 calc R A 1 C13 C 0.8256(3) -0.0855(6) 0.51659(15) 0.0843(19) Uani 1 d . A 1 H13A H 0.8829 -0.1133 0.5146 0.126 Uiso 1 calc R A 1 H13B H 0.8157 0.0037 0.5053 0.126 Uiso 1 calc R A 1 H13C H 0.7866 -0.1496 0.5030 0.126 Uiso 1 calc R A 1 C14 C 0.9461(4) 0.4248(5) 0.5581(2) 0.0793(18) Uani 1 d . A 1 H14 H 0.9932 0.4759 0.5684 0.095 Uiso 1 calc R A 1 C15 C 0.9389(4) 0.3533(6) 0.52564(18) 0.0834(18) Uani 1 d . A 1 H15 H 0.9796 0.3470 0.5088 0.100 Uiso 1 calc R A 1 C16 C 0.8639(5) 0.2920(6) 0.52113(16) 0.087(2) Uani 1 d . A 1 H16 H 0.8436 0.2339 0.5008 0.105 Uiso 1 calc R A 1 C17 C 0.8215(3) 0.3273(6) 0.5508(2) 0.0806(19) Uani 1 d . A 1 H17 H 0.7672 0.2993 0.5547 0.097 Uiso 1 calc R A 1 C18 C 0.8734(4) 0.4110(5) 0.57368(16) 0.0803(18) Uani 1 d . A 1 H18 H 0.8613 0.4524 0.5964 0.096 Uiso 1 calc R A 1 C19A C 1.0491(13) 0.131(2) 0.5610(6) 0.045(4) Uani 0.57(5) d P A 1 H19A H 1.0424 0.1096 0.5335 0.053 Uiso 0.57 calc P A 1 H19B H 1.0920 0.2021 0.5656 0.053 Uiso 0.57 calc P A 1 C20 C 1.0811(2) 0.0055(3) 0.58347(10) 0.0466(10) Uani 1 d GD A 1 C21A C 1.1351(6) 0.0202(7) 0.6171(2) 0.046(3) Uani 0.57(5) d PGD A 1 H21A H 1.1515 0.1071 0.6261 0.056 Uiso 0.57 calc P A 1 C22A C 1.1650(7) -0.0923(10) 0.6377(2) 0.059(4) Uani 0.57(5) d PG A 1 H22A H 1.2019 -0.0822 0.6607 0.071 Uiso 0.57 calc P A 1 C23A C 1.1410(7) -0.2195(8) 0.6245(4) 0.068(5) Uani 0.57(5) d PG A 1 H23A H 1.1615 -0.2964 0.6386 0.082 Uiso 0.57 calc P A 1 C24A C 1.0870(8) -0.2342(3) 0.5909(5) 0.064(4) Uani 0.57(5) d PG A 1 H24A H 1.0706 -0.3211 0.5819 0.077 Uiso 0.57 calc P A 1 C25A C 1.0571(6) -0.1217(4) 0.5703(3) 0.051(4) Uani 0.57(5) d PG A 1 H25A H 1.0202 -0.1318 0.5473 0.061 Uiso 0.57 calc P A 1 C26 C 0.8305(2) -0.2922(4) 0.74370(11) 0.0602(12) Uani 1 d D A 1 F1B F 0.8902(8) -0.3838(13) 0.7530(4) 0.035(4) Uiso 0.180(11) d PD A 2 F2B F 0.7591(6) -0.3599(17) 0.7397(7) 0.096(8) Uiso 0.180(11) d PD A 2 F3B F 0.8304(15) -0.2195(16) 0.7757(3) 0.077(7) Uiso 0.180(11) d PD A 2 C19B C 1.0374(19) 0.100(3) 0.5588(8) 0.050(6) Uani 0.43(5) d P A 2 H19C H 1.0172 0.0526 0.5348 0.060 Uiso 0.43 calc P A 2 H19D H 1.0787 0.1670 0.5526 0.060 Uiso 0.43 calc P A 2 C21B C 1.1491(10) 0.042(2) 0.6097(7) 0.073(6) Uani 0.43(5) d PD A 2 H21B H 1.1685 0.1316 0.6106 0.088 Uiso 0.43 calc P A 2 C22B C 1.189(2) -0.053(4) 0.6346(6) 0.135(12) Uani 0.43(5) d PD A 2 H22B H 1.2351 -0.0274 0.6525 0.162 Uiso 0.43 calc P A 2 C23B C 1.161(3) -0.185(4) 0.6334(9) 0.149(18) Uani 0.43(5) d PD A 2 H23B H 1.1864 -0.2488 0.6509 0.179 Uiso 0.43 calc P A 2 C24B C 1.094(2) -0.2225(16) 0.6063(13) 0.124(13) Uani 0.43(5) d PD A 2 H24B H 1.0762 -0.3130 0.6049 0.149 Uiso 0.43 calc P A 2 C25B C 1.0551(11) -0.1284(10) 0.5811(10) 0.070(6) Uani 0.43(5) d PD A 2 H25B H 1.0106 -0.1548 0.5624 0.083 Uiso 0.43 calc P A 2 F1C F 0.8455(15) -0.4235(8) 0.7446(8) 0.101(11) Uiso 0.134(9) d PD A 3 F2C F 0.7523(5) -0.283(2) 0.7516(6) 0.049(6) Uiso 0.134(9) d PD A 3 F3C F 0.8752(11) -0.248(3) 0.7762(4) 0.062(7) Uiso 0.134(9) d PD A 3 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 Cr1 0.0357(3) 0.0322(3) 0.0242(3) 0.0026(2) 0.0038(2) -0.0036(2) Si1 0.0411(6) 0.0575(7) 0.0287(5) -0.0099(4) 0.0030(4) -0.0088(4) Si2 0.0396(6) 0.0356(5) 0.0421(6) -0.0115(4) 0.0101(4) -0.0082(4) F1A 0.082(4) 0.144(7) 0.089(5) 0.089(5) -0.018(3) -0.023(4) F2A 0.084(4) 0.073(3) 0.075(3) 0.026(2) 0.026(3) -0.025(3) F3A 0.128(6) 0.088(4) 0.066(4) 0.021(3) 0.064(4) -0.009(4) N1 0.0362(16) 0.0350(15) 0.0238(14) -0.0006(11) 0.0045(11) -0.0040(11) N2 0.0361(16) 0.0299(14) 0.0284(15) -0.0006(11) 0.0054(11) -0.0033(11) C1 0.0222(16) 0.0325(17) 0.0282(16) 0.0022(12) 0.0078(12) 0.0028(12) C2 0.0274(18) 0.0363(18) 0.0284(17) 0.0040(13) 0.0058(13) 0.0008(12) C3 0.040(2) 0.041(2) 0.040(2) 0.0106(15) 0.0159(16) 0.0134(15) C4 0.042(2) 0.054(2) 0.041(2) 0.0072(17) 0.0214(17) 0.0040(16) C5 0.042(2) 0.050(2) 0.038(2) 0.0146(17) 0.0081(16) -0.0038(16) C6 0.044(2) 0.062(3) 0.067(3) 0.032(2) 0.016(2) 0.0186(19) C7 0.039(2) 0.061(3) 0.065(3) 0.030(2) 0.025(2) 0.0201(18) C8 0.098(4) 0.111(4) 0.062(3) -0.030(3) 0.020(3) -0.067(4) C9 0.067(3) 0.063(3) 0.044(2) -0.016(2) 0.005(2) 0.009(2) C10 0.064(3) 0.119(4) 0.033(2) -0.017(2) -0.009(2) 0.024(3) C11 0.042(2) 0.060(3) 0.067(3) -0.001(2) 0.006(2) -0.0104(19) C12 0.082(4) 0.029(2) 0.139(6) -0.005(3) -0.016(4) -0.007(2) C13 0.080(4) 0.121(5) 0.057(3) -0.050(3) 0.029(3) -0.049(3) C14 0.086(4) 0.043(3) 0.100(5) 0.034(3) -0.017(3) -0.022(2) C15 0.096(4) 0.091(4) 0.069(4) 0.052(3) 0.032(3) 0.023(3) C16 0.123(5) 0.072(4) 0.053(3) 0.019(3) -0.040(3) 0.005(4) C17 0.044(3) 0.083(4) 0.113(5) 0.060(4) 0.003(3) 0.011(2) C18 0.134(6) 0.046(3) 0.063(3) 0.018(2) 0.024(4) 0.041(3) C19A 0.037(8) 0.047(9) 0.054(7) 0.017(7) 0.021(5) 0.004(7) C20 0.038(2) 0.051(2) 0.056(3) -0.0003(19) 0.0261(19) 0.0075(17) C21A 0.024(5) 0.061(6) 0.058(6) -0.007(4) 0.018(5) 0.000(4) C22A 0.028(5) 0.085(10) 0.065(7) 0.008(6) 0.009(5) 0.023(5) C23A 0.038(8) 0.064(8) 0.103(12) 0.017(7) 0.008(6) 0.025(6) C24A 0.043(7) 0.046(6) 0.108(11) -0.012(5) 0.028(6) 0.015(4) C25A 0.037(6) 0.058(7) 0.058(6) -0.014(4) 0.009(5) 0.013(4) C26 0.059(3) 0.070(3) 0.053(3) 0.022(2) 0.014(2) -0.005(2) C19B 0.060(10) 0.054(12) 0.043(7) -0.018(8) 0.037(7) -0.034(8) C21B 0.051(10) 0.099(12) 0.073(10) -0.009(9) 0.025(9) 0.028(8) C22B 0.062(15) 0.23(3) 0.118(19) -0.005(19) 0.034(12) 0.070(19) C23B 0.16(3) 0.18(3) 0.13(2) 0.07(3) 0.08(2) 0.14(3) C24B 0.16(3) 0.062(12) 0.18(3) 0.026(14) 0.13(2) 0.063(15) C25B 0.073(11) 0.057(10) 0.092(13) -0.017(7) 0.059(9) 0.004(7) _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 Cr1 N1 2.030(3) . ? Cr1 N2 2.034(3) . ? Cr1 C19A 2.104(19) . ? Cr1 C19B 2.10(3) . ? Cr1 C16 2.237(4) . ? Cr1 C14 2.247(4) . ? Cr1 C15 2.256(5) . ? Cr1 C18 2.259(4) . ? Cr1 C17 2.259(5) . ? Cr1 C1 2.412(3) . ? Si1 N1 1.738(3) . ? Si1 C9 1.862(4) . ? Si1 C10 1.865(5) . ? Si1 C8 1.866(5) . ? Si2 N2 1.742(3) . ? Si2 C11 1.850(4) . ? Si2 C13 1.853(5) . ? Si2 C12 1.862(5) . ? F1A C26 1.321(4) . ? F2A C26 1.365(4) . ? F3A C26 1.329(4) . ? N1 C1 1.333(4) . ? N2 C1 1.328(4) . ? C1 C2 1.507(4) . ? C2 C3 1.379(5) . ? C2 C7 1.384(5) . ? C3 C4 1.392(5) . ? C4 C5 1.385(5) . ? C5 C6 1.380(6) . ? C5 C26 1.485(5) . ? C6 C7 1.384(5) . ? C14 C15 1.345(9) . ? C14 C18 1.374(8) . ? C15 C16 1.351(9) . ? C16 C17 1.379(9) . ? C17 C18 1.371(8) . ? C19A C20 1.539(19) . ? C20 C21A 1.3900 . ? C20 C25A 1.3900 . ? C20 C21B 1.390(5) . ? C20 C25B 1.400(8) . ? C20 C19B 1.41(3) . ? C21A C22A 1.3900 . ? C22A C23A 1.3900 . ? C23A C24A 1.3900 . ? C24A C25A 1.3900 . ? C26 F2B 1.331(5) . ? C26 F1C 1.333(5) . ? C26 F2C 1.338(5) . ? C26 F1B 1.341(5) . ? C26 F3B 1.347(5) . ? C26 F3C 1.349(5) . ? C21B C22B 1.390(5) . ? C22B C23B 1.393(5) . ? C23B C24B 1.392(5) . ? C24B C25B 1.389(5) . ? 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 Cr1 N2 66.94(11) . . ? N1 Cr1 C19A 97.6(6) . . ? N2 Cr1 C19A 100.9(7) . . ? N1 Cr1 C19B 98.4(8) . . ? N2 Cr1 C19B 92.0(8) . . ? C19A Cr1 C19B 10.0(11) . . ? N1 Cr1 C16 153.6(2) . . ? N2 Cr1 C16 109.5(2) . . ? C19A Cr1 C16 108.6(6) . . ? C19B Cr1 C16 108.0(9) . . ? N1 Cr1 C14 114.4(2) . . ? N2 Cr1 C14 157.24(19) . . ? C19A Cr1 C14 101.4(7) . . ? C19B Cr1 C14 109.8(8) . . ? C16 Cr1 C14 58.3(2) . . ? N1 Cr1 C15 148.6(2) . . ? N2 Cr1 C15 142.7(2) . . ? C19A Cr1 C15 87.3(6) . . ? C19B Cr1 C15 91.7(8) . . ? C16 Cr1 C15 35.0(2) . . ? C14 Cr1 C15 34.8(2) . . ? N1 Cr1 C18 99.99(16) . . ? N2 Cr1 C18 122.3(2) . . ? C19A Cr1 C18 136.7(7) . . ? C19B Cr1 C18 145.3(8) . . ? C16 Cr1 C18 58.6(2) . . ? C14 Cr1 C18 35.5(2) . . ? C15 Cr1 C18 58.4(2) . . ? N1 Cr1 C17 117.9(2) . . ? N2 Cr1 C17 99.36(16) . . ? C19A Cr1 C17 143.8(6) . . ? C19B Cr1 C17 143.7(9) . . ? C16 Cr1 C17 35.7(2) . . ? C14 Cr1 C17 59.2(2) . . ? C15 Cr1 C17 59.0(2) . . ? C18 Cr1 C17 35.3(2) . . ? N1 Cr1 C1 33.55(10) . . ? N2 Cr1 C1 33.40(10) . . ? C19A Cr1 C1 101.6(6) . . ? C19B Cr1 C1 96.6(8) . . ? C16 Cr1 C1 137.2(2) . . ? C14 Cr1 C1 142.9(2) . . ? C15 Cr1 C1 170.75(17) . . ? C18 Cr1 C1 114.73(17) . . ? C17 Cr1 C1 111.75(16) . . ? N1 Si1 C9 109.49(18) . . ? N1 Si1 C10 112.49(19) . . ? C9 Si1 C10 109.9(2) . . ? N1 Si1 C8 106.52(19) . . ? C9 Si1 C8 109.0(3) . . ? C10 Si1 C8 109.3(3) . . ? N2 Si2 C11 110.08(17) . . ? N2 Si2 C13 106.99(18) . . ? C11 Si2 C13 107.9(3) . . ? N2 Si2 C12 112.9(2) . . ? C11 Si2 C12 107.8(2) . . ? C13 Si2 C12 111.1(3) . . ? C1 N1 Si1 132.3(2) . . ? C1 N1 Cr1 89.12(19) . . ? Si1 N1 Cr1 138.07(16) . . ? C1 N2 Si2 133.3(2) . . ? C1 N2 Cr1 89.11(19) . . ? Si2 N2 Cr1 137.05(16) . . ? N2 C1 N1 114.8(3) . . ? N2 C1 C2 122.5(3) . . ? N1 C1 C2 122.7(3) . . ? N2 C1 Cr1 57.49(16) . . ? N1 C1 Cr1 57.33(16) . . ? C2 C1 Cr1 178.9(2) . . ? C3 C2 C7 119.4(3) . . ? C3 C2 C1 120.4(3) . . ? C7 C2 C1 120.2(3) . . ? C2 C3 C4 120.6(3) . . ? C5 C4 C3 119.5(3) . . ? C6 C5 C4 120.0(3) . . ? C6 C5 C26 120.5(3) . . ? C4 C5 C26 119.4(3) . . ? C5 C6 C7 120.0(4) . . ? C2 C7 C6 120.4(3) . . ? C15 C14 C18 108.2(5) . . ? C15 C14 Cr1 73.0(3) . . ? C18 C14 Cr1 72.7(3) . . ? C14 C15 C16 108.3(6) . . ? C14 C15 Cr1 72.2(3) . . ? C16 C15 Cr1 71.7(3) . . ? C15 C16 C17 109.1(6) . . ? C15 C16 Cr1 73.3(3) . . ? C17 C16 Cr1 73.0(3) . . ? C18 C17 C16 106.2(5) . . ? C18 C17 Cr1 72.3(3) . . ? C16 C17 Cr1 71.3(3) . . ? C17 C18 C14 108.2(5) . . ? C17 C18 Cr1 72.3(3) . . ? C14 C18 Cr1 71.8(3) . . ? C20 C19A Cr1 115.3(12) . . ? C21A C20 C25A 120.0 . . ? C21A C20 C21B 17.7(12) . . ? C25A C20 C21B 128.5(11) . . ? C21A C20 C25B 107.5(12) . . ? C25A C20 C25B 16.3(12) . . ? C21B C20 C25B 119.5(3) . . ? C21A C20 C19B 131.8(11) . . ? C25A C20 C19B 108.0(11) . . ? C21B C20 C19B 121.8(13) . . ? C25B C20 C19B 118.7(13) . . ? C21A C20 C19A 119.2(10) . . ? C25A C20 C19A 120.8(10) . . ? C21B C20 C19A 108.5(10) . . ? C25B C20 C19A 132.1(10) . . ? C19B C20 C19A 13.3(16) . . ? C22A C21A C20 120.0 . . ? C21A C22A C23A 120.0 . . ? C24A C23A C22A 120.0 . . ? C23A C24A C25A 120.0 . . ? C24A C25A C20 120.0 . . ? F1A C26 F3A 107.9(3) . . ? F1A C26 F2B 117.1(10) . . ? F3A C26 F2B 69.4(9) . . ? F1A C26 F1C 56.9(11) . . ? F3A C26 F1C 118.6(12) . . ? F2B C26 F1C 69.9(11) . . ? F1A C26 F2C 126.6(10) . . ? F3A C26 F2C 32.9(8) . . ? F2B C26 F2C 38.9(11) . . ? F1C C26 F2C 103.6(8) . . ? F1A C26 F1B 24.7(6) . . ? F3A C26 F1B 126.4(8) . . ? F2B C26 F1B 105.6(5) . . ? F1C C26 F1B 36.8(10) . . ? F2C C26 F1B 131.8(12) . . ? F1A C26 F3B 79.8(7) . . ? F3A C26 F3B 38.4(8) . . ? F2B C26 F3B 105.2(5) . . ? F1C C26 F3B 122.0(14) . . ? F2C C26 F3B 71.2(11) . . ? F1B C26 F3B 104.1(5) . . ? F1A C26 F3C 49.3(10) . . ? F3A C26 F3C 70.6(9) . . ? F2B C26 F3C 127.9(16) . . ? F1C C26 F3C 102.9(8) . . ? F2C C26 F3C 102.3(8) . . ? F1B C26 F3C 74.0(10) . . ? F3B C26 F3C 33.6(11) . . ? F1A C26 F2A 104.2(3) . . ? F3A C26 F2A 103.6(3) . . ? F2B C26 F2A 34.3(9) . . ? F1C C26 F2A 47.3(11) . . ? F2C C26 F2A 72.8(9) . . ? F1B C26 F2A 83.2(7) . . ? F3B C26 F2A 137.0(10) . . ? F3C C26 F2A 144.1(11) . . ? F1A C26 C5 114.6(4) . . ? F3A C26 C5 114.8(4) . . ? F2B C26 C5 123.0(10) . . ? F1C C26 C5 125.6(12) . . ? F2C C26 C5 115.9(10) . . ? F1B C26 C5 111.5(8) . . ? F3B C26 C5 105.8(10) . . ? F3C C26 C5 103.4(11) . . ? F2A C26 C5 110.7(3) . . ? C20 C19B Cr1 121.8(17) . . ? C22B C21B C20 120.4(3) . . ? C21B C22B C23B 120.0(3) . . ? C24B C23B C22B 119.8(3) . . ? C25B C24B C23B 120.3(3) . . ? C24B C25B C20 120.0(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 Si1 N1 C1 -72.2(4) . . . . ? C10 Si1 N1 C1 50.4(4) . . . . ? C8 Si1 N1 C1 170.2(4) . . . . ? C9 Si1 N1 Cr1 96.5(3) . . . . ? C10 Si1 N1 Cr1 -141.0(3) . . . . ? C8 Si1 N1 Cr1 -21.2(4) . . . . ? N2 Cr1 N1 C1 -0.81(18) . . . . ? C19A Cr1 N1 C1 -99.5(8) . . . . ? C19B Cr1 N1 C1 -89.4(8) . . . . ? C16 Cr1 N1 C1 86.9(4) . . . . ? C14 Cr1 N1 C1 154.3(2) . . . . ? C15 Cr1 N1 C1 163.2(3) . . . . ? C18 Cr1 N1 C1 120.2(3) . . . . ? C17 Cr1 N1 C1 87.7(3) . . . . ? N2 Cr1 N1 Si1 -172.4(3) . . . . ? C19A Cr1 N1 Si1 88.9(8) . . . . ? C19B Cr1 N1 Si1 98.9(8) . . . . ? C16 Cr1 N1 Si1 -84.7(5) . . . . ? C14 Cr1 N1 Si1 -17.3(3) . . . . ? C15 Cr1 N1 Si1 -8.4(5) . . . . ? C18 Cr1 N1 Si1 -51.4(3) . . . . ? C17 Cr1 N1 Si1 -83.9(3) . . . . ? C1 Cr1 N1 Si1 -171.6(4) . . . . ? C11 Si2 N2 C1 80.3(4) . . . . ? C13 Si2 N2 C1 -162.7(4) . . . . ? C12 Si2 N2 C1 -40.2(4) . . . . ? C11 Si2 N2 Cr1 -88.4(3) . . . . ? C13 Si2 N2 Cr1 28.6(3) . . . . ? C12 Si2 N2 Cr1 151.1(3) . . . . ? N1 Cr1 N2 C1 0.82(18) . . . . ? C19A Cr1 N2 C1 94.5(7) . . . . ? C19B Cr1 N2 C1 99.0(8) . . . . ? C16 Cr1 N2 C1 -151.1(3) . . . . ? C14 Cr1 N2 C1 -97.5(5) . . . . ? C15 Cr1 N2 C1 -165.4(3) . . . . ? C18 Cr1 N2 C1 -86.5(3) . . . . ? C17 Cr1 N2 C1 -115.6(3) . . . . ? N1 Cr1 N2 Si2 172.6(3) . . . . ? C19A Cr1 N2 Si2 -93.7(7) . . . . ? C19B Cr1 N2 Si2 -89.2(8) . . . . ? C16 Cr1 N2 Si2 20.7(3) . . . . ? C14 Cr1 N2 Si2 74.3(6) . . . . ? C15 Cr1 N2 Si2 6.4(4) . . . . ? C18 Cr1 N2 Si2 85.3(3) . . . . ? C17 Cr1 N2 Si2 56.2(3) . . . . ? C1 Cr1 N2 Si2 171.8(4) . . . . ? Si2 N2 C1 N1 -173.6(2) . . . . ? Cr1 N2 C1 N1 -1.3(3) . . . . ? Si2 N2 C1 C2 6.3(5) . . . . ? Cr1 N2 C1 C2 178.7(3) . . . . ? Si2 N2 C1 Cr1 -172.3(3) . . . . ? Si1 N1 C1 N2 173.7(2) . . . . ? Cr1 N1 C1 N2 1.3(3) . . . . ? Si1 N1 C1 C2 -6.2(5) . . . . ? Cr1 N1 C1 C2 -178.7(3) . . . . ? Si1 N1 C1 Cr1 172.4(3) . . . . ? N1 Cr1 C1 N2 -178.6(3) . . . . ? C19A Cr1 C1 N2 -92.3(8) . . . . ? C19B Cr1 C1 N2 -83.5(8) . . . . ? C16 Cr1 C1 N2 42.1(3) . . . . ? C14 Cr1 C1 N2 140.5(3) . . . . ? C15 Cr1 C1 N2 71.3(14) . . . . ? C18 Cr1 C1 N2 111.8(3) . . . . ? C17 Cr1 C1 N2 73.3(3) . . . . ? N2 Cr1 C1 N1 178.6(3) . . . . ? C19A Cr1 C1 N1 86.3(8) . . . . ? C19B Cr1 C1 N1 95.1(8) . . . . ? C16 Cr1 C1 N1 -139.2(3) . . . . ? C14 Cr1 C1 N1 -40.8(3) . . . . ? C15 Cr1 C1 N1 -110.1(14) . . . . ? C18 Cr1 C1 N1 -69.6(3) . . . . ? C17 Cr1 C1 N1 -108.0(3) . . . . ? N1 Cr1 C1 C2 92(12) . . . . ? N2 Cr1 C1 C2 -89(12) . . . . ? C19A Cr1 C1 C2 178(100) . . . . ? C19B Cr1 C1 C2 -173(100) . . . . ? C16 Cr1 C1 C2 -47(12) . . . . ? C14 Cr1 C1 C2 51(12) . . . . ? C15 Cr1 C1 C2 -18(13) . . . . ? C18 Cr1 C1 C2 23(12) . . . . ? C17 Cr1 C1 C2 -16(12) . . . . ? N2 C1 C2 C3 -89.4(4) . . . . ? N1 C1 C2 C3 90.5(4) . . . . ? Cr1 C1 C2 C3 -1(12) . . . . ? N2 C1 C2 C7 88.3(4) . . . . ? N1 C1 C2 C7 -91.8(4) . . . . ? Cr1 C1 C2 C7 177(100) . . . . ? C7 C2 C3 C4 0.3(6) . . . . ? C1 C2 C3 C4 178.0(3) . . . . ? C2 C3 C4 C5 -1.4(6) . . . . ? C3 C4 C5 C6 1.4(6) . . . . ? C3 C4 C5 C26 -176.2(4) . . . . ? C4 C5 C6 C7 -0.4(7) . . . . ? C26 C5 C6 C7 177.2(4) . . . . ? C3 C2 C7 C6 0.8(7) . . . . ? C1 C2 C7 C6 -176.9(4) . . . . ? C5 C6 C7 C2 -0.7(8) . . . . ? N1 Cr1 C14 C15 171.9(3) . . . . ? N2 Cr1 C14 C15 -99.9(7) . . . . ? C19A Cr1 C14 C15 68.1(8) . . . . ? C19B Cr1 C14 C15 62.5(9) . . . . ? C16 Cr1 C14 C15 -36.9(4) . . . . ? C18 Cr1 C14 C15 -115.9(5) . . . . ? C17 Cr1 C14 C15 -79.0(4) . . . . ? C1 Cr1 C14 C15 -164.7(3) . . . . ? N1 Cr1 C14 C18 -72.1(4) . . . . ? N2 Cr1 C14 C18 16.0(8) . . . . ? C19A Cr1 C14 C18 -176.0(8) . . . . ? C19B Cr1 C14 C18 178.4(9) . . . . ? C16 Cr1 C14 C18 79.0(4) . . . . ? C15 Cr1 C14 C18 115.9(5) . . . . ? C17 Cr1 C14 C18 37.0(4) . . . . ? C1 Cr1 C14 C18 -48.8(5) . . . . ? C18 C14 C15 C16 -1.6(6) . . . . ? Cr1 C14 C15 C16 63.1(4) . . . . ? C18 C14 C15 Cr1 -64.7(3) . . . . ? N1 Cr1 C15 C14 -14.2(6) . . . . ? N2 Cr1 C15 C14 141.0(4) . . . . ? C19A Cr1 C15 C14 -114.4(8) . . . . ? C19B Cr1 C15 C14 -123.4(8) . . . . ? C16 Cr1 C15 C14 116.9(6) . . . . ? C18 Cr1 C15 C14 37.8(4) . . . . ? C17 Cr1 C15 C14 79.4(4) . . . . ? C1 Cr1 C15 C14 81.7(15) . . . . ? N1 Cr1 C15 C16 -131.1(5) . . . . ? N2 Cr1 C15 C16 24.1(6) . . . . ? C19A Cr1 C15 C16 128.6(9) . . . . ? C19B Cr1 C15 C16 119.7(9) . . . . ? C14 Cr1 C15 C16 -116.9(6) . . . . ? C18 Cr1 C15 C16 -79.1(4) . . . . ? C17 Cr1 C15 C16 -37.5(4) . . . . ? C1 Cr1 C15 C16 -35.2(16) . . . . ? C14 C15 C16 C17 1.3(6) . . . . ? Cr1 C15 C16 C17 64.7(4) . . . . ? C14 C15 C16 Cr1 -63.4(4) . . . . ? N1 Cr1 C16 C15 117.9(6) . . . . ? N2 Cr1 C16 C15 -164.8(4) . . . . ? C19A Cr1 C16 C15 -55.4(9) . . . . ? C19B Cr1 C16 C15 -65.9(9) . . . . ? C14 Cr1 C16 C15 36.7(4) . . . . ? C18 Cr1 C16 C15 78.6(4) . . . . ? C17 Cr1 C16 C15 116.7(6) . . . . ? C1 Cr1 C16 C15 172.2(3) . . . . ? N1 Cr1 C16 C17 1.2(7) . . . . ? N2 Cr1 C16 C17 78.6(4) . . . . ? C19A Cr1 C16 C17 -172.1(9) . . . . ? C19B Cr1 C16 C17 177.5(8) . . . . ? C14 Cr1 C16 C17 -80.0(4) . . . . ? C15 Cr1 C16 C17 -116.7(6) . . . . ? C18 Cr1 C16 C17 -38.0(3) . . . . ? C1 Cr1 C16 C17 55.5(5) . . . . ? C15 C16 C17 C18 -0.5(6) . . . . ? Cr1 C16 C17 C18 64.4(3) . . . . ? C15 C16 C17 Cr1 -64.9(4) . . . . ? N1 Cr1 C17 C18 66.0(4) . . . . ? N2 Cr1 C17 C18 134.8(3) . . . . ? C19A Cr1 C17 C18 -101.8(14) . . . . ? C19B Cr1 C17 C18 -118.7(13) . . . . ? C16 Cr1 C17 C18 -114.6(5) . . . . ? C14 Cr1 C17 C18 -37.1(3) . . . . ? C15 Cr1 C17 C18 -77.9(4) . . . . ? C1 Cr1 C17 C18 102.5(3) . . . . ? N1 Cr1 C17 C16 -179.4(3) . . . . ? N2 Cr1 C17 C16 -110.6(4) . . . . ? C19A Cr1 C17 C16 12.8(14) . . . . ? C19B Cr1 C17 C16 -4.1(14) . . . . ? C14 Cr1 C17 C16 77.5(4) . . . . ? C15 Cr1 C17 C16 36.7(4) . . . . ? C18 Cr1 C17 C16 114.6(5) . . . . ? C1 Cr1 C17 C16 -142.9(3) . . . . ? C16 C17 C18 C14 -0.4(5) . . . . ? Cr1 C17 C18 C14 63.2(3) . . . . ? C16 C17 C18 Cr1 -63.7(3) . . . . ? C15 C14 C18 C17 1.3(5) . . . . ? Cr1 C14 C18 C17 -63.6(3) . . . . ? C15 C14 C18 Cr1 64.9(4) . . . . ? N1 Cr1 C18 C17 -124.9(4) . . . . ? N2 Cr1 C18 C17 -56.0(4) . . . . ? C19A Cr1 C18 C17 122.5(10) . . . . ? C19B Cr1 C18 C17 114.2(15) . . . . ? C16 Cr1 C18 C17 38.5(3) . . . . ? C14 Cr1 C18 C17 116.8(5) . . . . ? C15 Cr1 C18 C17 79.8(4) . . . . ? C1 Cr1 C18 C17 -93.2(4) . . . . ? N1 Cr1 C18 C14 118.3(4) . . . . ? N2 Cr1 C18 C14 -172.8(3) . . . . ? C19A Cr1 C18 C14 5.7(11) . . . . ? C19B Cr1 C18 C14 -2.6(15) . . . . ? C16 Cr1 C18 C14 -78.3(4) . . . . ? C15 Cr1 C18 C14 -37.0(3) . . . . ? C17 Cr1 C18 C14 -116.8(5) . . . . ? C1 Cr1 C18 C14 150.0(3) . . . . ? N1 Cr1 C19A C20 37.7(16) . . . . ? N2 Cr1 C19A C20 -30.2(16) . . . . ? C19B Cr1 C19A C20 -57(7) . . . . ? C16 Cr1 C19A C20 -145.3(13) . . . . ? C14 Cr1 C19A C20 154.5(14) . . . . ? C15 Cr1 C19A C20 -173.5(15) . . . . ? C18 Cr1 C19A C20 151.1(9) . . . . ? C17 Cr1 C19A C20 -153.2(7) . . . . ? C1 Cr1 C19A C20 3.8(16) . . . . ? Cr1 C19A C20 C21A -92.1(12) . . . . ? Cr1 C19A C20 C25A 88.3(13) . . . . ? Cr1 C19A C20 C21B -107.4(11) . . . . ? Cr1 C19A C20 C25B 73.7(19) . . . . ? Cr1 C19A C20 C19B 70(8) . . . . ? C25A C20 C21A C22A 0.0 . . . . ? C21B C20 C21A C22A -124(3) . . . . ? C25B C20 C21A C22A 11.4(11) . . . . ? C19B C20 C21A C22A 174.9(16) . . . . ? C19A C20 C21A C22A -179.6(10) . . . . ? C20 C21A C22A C23A 0.0 . . . . ? C21A C22A C23A C24A 0.0 . . . . ? C22A C23A C24A C25A 0.0 . . . . ? C23A C24A C25A C20 0.0 . . . . ? C21A C20 C25A C24A 0.0 . . . . ? C21B C20 C25A C24A 18.8(14) . . . . ? C25B C20 C25A C24A -42(4) . . . . ? C19B C20 C25A C24A -176.0(13) . . . . ? C19A C20 C25A C24A 179.6(10) . . . . ? C6 C5 C26 F1A 35.3(7) . . . . ? C4 C5 C26 F1A -147.1(5) . . . . ? C6 C5 C26 F3A 161.0(5) . . . . ? C4 C5 C26 F3A -21.4(6) . . . . ? C6 C5 C26 F2B -118.3(13) . . . . ? C4 C5 C26 F2B 59.3(13) . . . . ? C6 C5 C26 F1C -30.5(15) . . . . ? C4 C5 C26 F1C 147.1(14) . . . . ? C6 C5 C26 F2C -162.5(11) . . . . ? C4 C5 C26 F2C 15.1(11) . . . . ? C6 C5 C26 F1B 8.6(9) . . . . ? C4 C5 C26 F1B -173.8(8) . . . . ? C6 C5 C26 F3B 121.1(10) . . . . ? C4 C5 C26 F3B -61.3(10) . . . . ? C6 C5 C26 F3C 86.4(11) . . . . ? C4 C5 C26 F3C -96.0(11) . . . . ? C6 C5 C26 F2A -82.2(6) . . . . ? C4 C5 C26 F2A 95.5(5) . . . . ? C21A C20 C19B Cr1 -71(2) . . . . ? C25A C20 C19B Cr1 104.2(14) . . . . ? C21B C20 C19B Cr1 -89.4(18) . . . . ? C25B C20 C19B Cr1 90.9(19) . . . . ? C19A C20 C19B Cr1 -92(8) . . . . ? N1 Cr1 C19B C20 16.2(19) . . . . ? N2 Cr1 C19B C20 -50.8(18) . . . . ? C19A Cr1 C19B C20 103(8) . . . . ? C16 Cr1 C19B C20 -162.1(15) . . . . ? C14 Cr1 C19B C20 135.9(16) . . . . ? C15 Cr1 C19B C20 166.3(17) . . . . ? C18 Cr1 C19B C20 137.5(13) . . . . ? C17 Cr1 C19B C20 -159.6(10) . . . . ? C1 Cr1 C19B C20 -17.6(18) . . . . ? C21A C20 C21B C22B 48(3) . . . . ? C25A C20 C21B C22B -19.2(17) . . . . ? C25B C20 C21B C22B -2.8(14) . . . . ? C19B C20 C21B C22B 177.4(16) . . . . ? C19A C20 C21B C22B 178.2(13) . . . . ? C20 C21B C22B C23B 0.1(18) . . . . ? C21B C22B C23B C24B 2(3) . . . . ? C22B C23B C24B C25B -2(3) . . . . ? C23B C24B C25B C20 -1(3) . . . . ? C21A C20 C25B C24B -11.0(18) . . . . ? C25A C20 C25B C24B 131(4) . . . . ? C21B C20 C25B C24B 3(2) . . . . ? C19B C20 C25B C24B -177.0(18) . . . . ? C19A C20 C25B C24B -178.0(16) . . . . ? _diffrn_measured_fraction_theta_max 0.377 _diffrn_reflns_theta_full 27.96 _diffrn_measured_fraction_theta_full 0.377 _refine_diff_density_max 0.575 _refine_diff_density_min -0.444 _refine_diff_density_rms 0.058