# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1728 # CIF-file generated for compound 5a #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Thu Aug 26 09:52:54 1999' _audit_creation_method 'PLATON option' _audit_update_record ; 26-Aug-99 Updated by the Author M.S. 07-Sep-99 Updated by the Author M.S. ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; Reiner Anwander ; _publ_contact_author_address # address of author for correspondence ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; _publ_contact_author_email 'reiner.anwander@ch.tum.de' _publ_contact_author_fax '089 289 13473' _publ_contact_author_phone '089 289 14378' _publ_requested_journal 'Dalton Transactions' _publ_contact_letter # Include date of submission ; Date of submission ? ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; C2-Symmetric Bis(oxazolinato)complexes of Yttrium and Lanthanum ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Anwander R.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'Spiegler M.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'Grlitzer H. W.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; #=============================================================================== # 4. TEXT #=============================================================================== data_5a #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H54 N4 O2 Si4 Y' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C23 H54 N4 O2 Si4 Y' _chemical_formula_weight 619.97 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Y Y -2.7962 3.5667 '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' O O 0.0106 0.0060 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z 1/2+x,1/2-y,-z 1/2-x,1/2+y,-z _cell_length_a 11.0695(4) _cell_length_b 11.4615(6) _cell_length_c 13.8026(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1751.18(14) _cell_formula_units_Z 2 _cell_measurement_temperature 193 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ? ; _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.09 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.176 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 662 _exptl_absorpt_coefficient_mu 1.83 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Program: Scalepack (Nonius)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 193 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'FR591 rotating anode (Nonius)' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Kappa CCD / MACH3 (Nonius)' _diffrn_measurement_method 'phi-scans/omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 3470 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_av_sigmaI/netI 0.0190 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 4.62 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 3470 # number of observed reflections (> n sig(I)) _reflns_number_gt 3430 _reflns_threshold_expression >2sigma(i) _computing_data_collection 'Collect (Nonius)' _computing_cell_refinement 'Scalepack (HKL)' _computing_data_reduction 'Nprocess (Nonius)' _computing_structure_solution 'SIR97 (Giaccovazza)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (SPEK, 1990)' _computing_publication_material 'PLATON (Spek, 1990)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs 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/is^2^(Fo^2^)+(0.0000P)^2^+7.5050P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.05(2) _refine_ls_number_reflns 3470 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0581 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1441 _refine_ls_wR_factor_gt 0.1439 _refine_ls_goodness_of_fit_ref 1.207 _refine_ls_restrained_S_all 1.207 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.848 _refine_diff_density_min -0.708 _refine_diff_density_rms 0.101 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Y Y Uani 0.50000 1.00000 0.75661(4) 1.000 0.0271(2) Si1 Si Uani 0.27735(17) 1.18868(17) 0.7566(2) 1.000 0.0586(7) Si2 Si Uani 0.3203(2) 1.06420(19) 0.5636(2) 1.000 0.0585(8) O12 O Uani 0.3186(8) 0.8978(6) 1.0319(5) 1.000 0.085(3) N1 N Uani 0.3487(5) 1.0926(5) 0.6840(5) 1.000 0.0463(19) N10 N Uani 0.3902(5) 0.9230(4) 0.8817(4) 1.000 0.0430(17) C1 C Uani 0.1214(8) 1.1473(9) 0.7952(9) 1.000 0.093(5) C2 C Uani 0.2749(11) 1.3413(7) 0.7092(8) 1.000 0.089(4) C3 C Uani 0.3793(11) 1.1804(9) 0.4791(7) 1.000 0.088(4) C4 C Uani 0.1563(9) 1.0416(9) 0.5359(9) 1.000 0.099(5) C11 C Uani 0.4071(8) 0.9421(7) 0.9756(5) 1.000 0.057(3) C13 C Uani 0.2235(11) 0.8562(8) 0.9719(9) 1.000 0.090(4) C14 C Uani 0.2796(7) 0.8531(6) 0.8703(6) 1.000 0.054(3) C15 C Uani 0.3029(7) 0.7321(6) 0.8282(7) 1.000 0.054(3) C16 C Uani 0.3794(9) 0.6570(7) 0.8938(7) 1.000 0.067(3) C17 C Uani 0.1777(8) 0.6739(7) 0.8081(7) 1.000 0.068(3) C18 C Uani 0.3658(6) 0.7457(6) 0.7291(6) 1.000 0.054(3) C19 C Uani 0.50000 1.00000 1.0210(6) 1.000 0.067(4) H1 H Uiso 0.333(8) 1.180(8) 0.842(6) 1.000 0.07(3) H1A H Uiso 0.12190 1.06890 0.81980 1.000 0.1400 H1B H Uiso 0.06780 1.15190 0.74070 1.000 0.1400 H1C H Uiso 0.09430 1.19960 0.84500 1.000 0.1400 H2 H Uiso 0.390(5) 0.965(5) 0.549(4) 1.000 0.023(15) H2A H Uiso 0.35450 1.36300 0.68830 1.000 0.1340 H2B H Uiso 0.24880 1.39340 0.75950 1.000 0.1340 H2C H Uiso 0.22010 1.34610 0.65540 1.000 0.1340 H3A H Uiso 0.46350 1.19320 0.49170 1.000 0.1310 H3B H Uiso 0.33550 1.25160 0.48950 1.000 0.1310 H3C H Uiso 0.36880 1.15540 0.41330 1.000 0.1310 H4A H Uiso 0.12430 0.98210 0.57760 1.000 0.1480 H4B H Uiso 0.14740 1.01800 0.46950 1.000 0.1480 H4C H Uiso 0.11320 1.11320 0.54630 1.000 0.1480 H13A H Uiso 0.15460 0.90850 0.97390 1.000 0.1080 H13B H Uiso 0.19770 0.77900 0.99190 1.000 0.1080 H14 H Uiso 0.22540 0.89490 0.82610 1.000 0.0660 H16A H Uiso 0.39140 0.58200 0.86430 1.000 0.1000 H16B H Uiso 0.33930 0.64730 0.95500 1.000 0.1000 H16C H Uiso 0.45630 0.69380 0.90400 1.000 0.1000 H17A H Uiso 0.18990 0.59690 0.78250 1.000 0.1020 H17B H Uiso 0.13370 0.72000 0.76200 1.000 0.1020 H17C H Uiso 0.13280 0.66910 0.86750 1.000 0.1020 H18A H Uiso 0.38210 0.66990 0.70250 1.000 0.0800 H18B H Uiso 0.44030 0.78740 0.73730 1.000 0.0800 H18C H Uiso 0.31400 0.78810 0.68590 1.000 0.0800 H19A H Uiso 0.46200 1.05690 1.06320 0.500 0.0800 H19B H Uiso 0.53800 0.94310 1.06320 0.500 0.0800 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 Y 0.0299(3) 0.0287(3) 0.0227(3) 0.0000 0.0000 0.0030(3) Si1 0.0397(10) 0.0389(9) 0.0973(18) 0.0052(13) -0.0080(13) 0.0067(8) Si2 0.0465(12) 0.0438(11) 0.0851(17) 0.0025(11) -0.0231(12) 0.0069(10) O12 0.117(6) 0.069(4) 0.069(4) 0.029(3) 0.053(4) 0.038(4) N1 0.032(3) 0.037(3) 0.070(4) 0.007(3) -0.006(3) 0.000(2) N10 0.049(3) 0.025(3) 0.055(3) 0.007(2) 0.016(3) 0.008(2) C1 0.038(5) 0.073(6) 0.169(12) -0.015(7) 0.017(6) 0.010(4) C2 0.102(8) 0.045(5) 0.121(9) -0.003(5) -0.012(7) 0.019(5) C3 0.111(9) 0.087(7) 0.065(6) 0.025(5) -0.025(6) 0.007(7) C4 0.066(6) 0.081(7) 0.150(10) -0.026(7) -0.058(7) 0.000(5) C11 0.081(6) 0.046(4) 0.044(4) 0.020(3) 0.026(4) 0.031(4) C13 0.081(7) 0.055(5) 0.134(10) 0.017(6) 0.069(8) 0.008(5) C14 0.044(4) 0.030(3) 0.089(6) 0.012(4) 0.023(4) 0.003(3) C15 0.041(4) 0.034(4) 0.086(6) 0.003(4) 0.014(4) 0.000(3) C16 0.080(6) 0.034(4) 0.086(6) 0.013(4) 0.012(5) 0.014(4) C17 0.044(4) 0.053(5) 0.107(7) 0.010(5) 0.015(4) -0.012(4) C18 0.038(3) 0.044(4) 0.079(6) -0.002(4) 0.006(4) -0.008(3) C19 0.098(9) 0.066(7) 0.036(4) 0.0000 0.0000 0.058(8) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 Y Si1 3.2789(19) . . yes Y N1 2.222(6) . . yes Y N10 2.288(5) . . yes Si1 N1 1.685(7) . . yes Si1 C1 1.868(10) . . yes Si1 C2 1.868(9) . . yes Si2 N1 1.722(7) . . yes Si2 C3 1.887(11) . . yes Si2 C4 1.873(10) . . yes Si1 H1 1.33(8) . . no Si2 H2 1.39(6) . . no O12 C11 1.350(11) . . yes O12 C13 1.422(14) . . yes N10 C11 1.328(9) . . yes N10 C14 1.472(9) . . yes C11 C19 1.375(9) . . no C13 C14 1.534(15) . . no C14 C15 1.526(10) . . no C15 C18 1.543(12) . . no C15 C16 1.509(12) . . no C15 C17 1.563(12) . . no C1 H1A 0.9606 . . no C1 H1B 0.9595 . . no C1 H1C 0.9601 . . no C2 H2A 0.9599 . . no C2 H2B 0.9602 . . no C2 H2C 0.9604 . . no C3 H3A 0.9594 . . no C3 H3B 0.9600 . . no C3 H3C 0.9594 . . no C4 H4A 0.9601 . . no C4 H4B 0.9606 . . no C4 H4C 0.9600 . . no C13 H13A 0.9705 . . no C13 H13B 0.9699 . . no C14 H14 0.9807 . . no C16 H16A 0.9604 . . no C16 H16B 0.9607 . . no C16 H16C 0.9604 . . no C17 H17A 0.9602 . . no C17 H17B 0.9598 . . no C17 H17C 0.9603 . . no C18 H18A 0.9603 . . no C18 H18B 0.9599 . . no C18 H18C 0.9594 . . no C19 H19A 0.9703 . . no C19 H19B 0.9703 . . 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 Si1 Y N1 28.15(18) . . . yes Si1 Y N10 81.67(13) . . . yes Si1 Y Si1 180.00 . . 2_675 yes Si1 Y N1 151.85(18) . . 2_675 yes Si1 Y N10 98.33(13) . . 2_675 yes N1 Y N10 97.1(2) . . . yes Si1 Y N1 151.85(18) 2_675 . . yes N1 Y N1 126.4(2) . . 2_675 yes N1 Y N10 123.8(2) . . 2_675 yes Si1 Y N10 98.33(13) 2_675 . . yes N1 Y N10 123.8(2) 2_675 . . yes N10 Y N10 82.04(19) . . 2_675 yes Si1 Y N1 28.15(18) 2_675 . 2_675 yes Si1 Y N10 81.67(13) 2_675 . 2_675 yes N1 Y N10 97.1(2) 2_675 . 2_675 yes Y Si1 N1 38.5(2) . . . yes Y Si1 C1 121.8(3) . . . yes Y Si1 C2 128.9(4) . . . yes N1 Si1 C1 115.9(4) . . . yes N1 Si1 C2 114.2(4) . . . yes C1 Si1 C2 108.9(5) . . . yes N1 Si2 C3 113.6(4) . . . yes N1 Si2 C4 113.6(4) . . . yes C3 Si2 C4 107.9(5) . . . yes N1 Si1 H1 105(4) . . . no C1 Si1 H1 99(4) . . . no C2 Si1 H1 113(4) . . . no Y Si1 H1 67(4) . . . no C3 Si2 H2 107(2) . . . no C4 Si2 H2 113(2) . . . no N1 Si2 H2 101(2) . . . no C11 O12 C13 109.2(7) . . . yes Y N1 Si1 113.4(3) . . . yes Y N1 Si2 118.9(3) . . . yes Si1 N1 Si2 127.7(4) . . . yes Y N10 C11 126.7(5) . . . yes Y N10 C14 124.8(5) . . . yes C11 N10 C14 108.1(6) . . . yes O12 C11 C19 117.5(7) . . . yes O12 C11 N10 113.4(7) . . . yes N10 C11 C19 129.0(7) . . . yes O12 C13 C14 103.9(8) . . . yes C13 C14 C15 116.0(7) . . . no N10 C14 C13 103.1(7) . . . yes N10 C14 C15 113.3(6) . . . yes C14 C15 C16 112.6(7) . . . no C14 C15 C17 107.8(6) . . . no C14 C15 C18 108.8(6) . . . no C16 C15 C17 111.1(7) . . . no C16 C15 C18 109.7(7) . . . no C17 C15 C18 106.6(7) . . . no C11 C19 C11 125.8(8) . . 2_675 no Si1 C1 H1A 109.45 . . . no Si1 C1 H1B 109.51 . . . no Si1 C1 H1C 109.54 . . . no H1A C1 H1B 109.39 . . . no H1A C1 H1C 109.44 . . . no H1B C1 H1C 109.50 . . . no Si1 C2 H2A 109.55 . . . no Si1 C2 H2B 109.48 . . . no Si1 C2 H2C 109.49 . . . no H2A C2 H2B 109.41 . . . no H2A C2 H2C 109.42 . . . no H2B C2 H2C 109.47 . . . no Si2 C3 H3A 109.40 . . . no Si2 C3 H3B 109.44 . . . no Si2 C3 H3C 109.41 . . . no H3A C3 H3B 109.48 . . . no H3A C3 H3C 109.57 . . . no H3B C3 H3C 109.53 . . . no Si2 C4 H4A 109.48 . . . no Si2 C4 H4B 109.45 . . . no Si2 C4 H4C 109.44 . . . no H4A C4 H4B 109.52 . . . no H4A C4 H4C 109.52 . . . no H4B C4 H4C 109.41 . . . no O12 C13 H13A 110.99 . . . no O12 C13 H13B 110.99 . . . no C14 C13 H13A 111.00 . . . no C14 C13 H13B 110.99 . . . no H13A C13 H13B 108.90 . . . no N10 C14 H14 108.03 . . . no C13 C14 H14 108.04 . . . no C15 C14 H14 108.09 . . . no C15 C16 H16A 109.49 . . . no C15 C16 H16B 109.53 . . . no C15 C16 H16C 109.56 . . . no H16A C16 H16B 109.46 . . . no H16A C16 H16C 109.43 . . . no H16B C16 H16C 109.36 . . . no C15 C17 H17A 109.44 . . . no C15 C17 H17B 109.43 . . . no C15 C17 H17C 109.38 . . . no H17A C17 H17B 109.47 . . . no H17A C17 H17C 109.53 . . . no H17B C17 H17C 109.56 . . . no C15 C18 H18A 109.41 . . . no C15 C18 H18B 109.48 . . . no C15 C18 H18C 109.42 . . . no H18A C18 H18B 109.52 . . . no H18A C18 H18C 109.45 . . . no H18B C18 H18C 109.55 . . . no C11 C19 H19A 105.89 . . . no C11 C19 H19B 105.87 . . . no H19A C19 H19B 106.22 . . . no C11 C19 H19A 105.87 2_675 . . no C11 C19 H19B 105.89 2_675 . . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Y Si1 C1 92.6(6) . . . . no N1 Y Si1 C2 -80.3(6) . . . . no N10 Y Si1 N1 -122.7(3) . . . . no N10 Y Si1 C1 -30.1(5) . . . . no N10 Y Si1 C2 157.1(5) . . . . no N1 Y Si1 N1 34.0(5) 2_675 . . . no N1 Y Si1 C1 126.6(5) 2_675 . . . no N1 Y Si1 C2 -46.2(6) 2_675 . . . no N10 Y Si1 N1 156.7(3) 2_675 . . . no N10 Y Si1 C1 -110.7(5) 2_675 . . . no N10 Y Si1 C2 76.5(5) 2_675 . . . no Si1 Y N1 Si2 177.9(6) . . . . no N10 Y N1 Si1 57.1(3) . . . . no N10 Y N1 Si2 -125.0(3) . . . . no Si1 Y N1 Si1 -180.00(11) 2_675 . . . no Si1 Y N1 Si2 -2.1(6) 2_675 . . . no N1 Y N1 Si1 -160.8(3) 2_675 . . . no N1 Y N1 Si2 17.1(4) 2_675 . . . no N10 Y N1 Si1 -28.1(4) 2_675 . . . no N10 Y N1 Si2 149.8(3) 2_675 . . . no Si1 Y N10 C11 -96.1(6) . . . . no Si1 Y N10 C14 76.9(5) . . . . no N1 Y N10 C11 -119.7(6) . . . . no N1 Y N10 C14 53.3(5) . . . . no Si1 Y N10 C11 83.9(6) 2_675 . . . no Si1 Y N10 C14 -103.1(5) 2_675 . . . no N1 Y N10 C11 96.9(6) 2_675 . . . no N1 Y N10 C14 -90.1(5) 2_675 . . . no N10 Y N10 C11 3.6(6) 2_675 . . . no N10 Y N10 C14 176.6(5) 2_675 . . . no N10 Y Si1 H1 56(4) . . . . no N1 Y Si1 H1 -147(4) 2_675 . . . no N10 Y Si1 H1 -25(4) 2_675 . . . no N1 Y Si1 H1 179(4) . . . . no C2 Si1 N1 Y 122.8(5) . . . . no C2 Si1 N1 Si2 -54.9(6) . . . . no Y Si1 N1 Si2 -177.7(7) . . . . no C1 Si1 N1 Y -109.3(5) . . . . no C1 Si1 N1 Si2 73.0(6) . . . . no C3 Si2 N1 Si1 76.0(6) . . . . no C4 Si2 N1 Y 134.6(4) . . . . no C3 Si2 N1 Y -101.7(5) . . . . no C4 Si2 N1 Si1 -47.8(6) . . . . no C13 O12 C11 N10 -7.7(10) . . . . no C13 O12 C11 C19 171.9(7) . . . . no C11 O12 C13 C14 13.8(9) . . . . no Y N10 C11 O12 171.4(5) . . . . no C11 N10 C14 C15 -115.4(7) . . . . no C11 N10 C14 C13 10.7(8) . . . . no C14 N10 C11 O12 -2.5(9) . . . . no C14 N10 C11 C19 177.9(7) . . . . no Y N10 C11 C19 -8.1(11) . . . . no Y N10 C14 C15 70.5(7) . . . . no Y N10 C14 C13 -163.4(5) . . . . no O12 C11 C19 C11 -175.0(6) . . . 2_675 no N10 C11 C19 C11 4.6(11) . . . 2_675 no O12 C13 C14 C15 109.8(8) . . . . no O12 C13 C14 N10 -14.5(8) . . . . no N10 C14 C15 C17 -173.1(7) . . . . no N10 C14 C15 C18 -57.8(8) . . . . no N10 C14 C15 C16 63.9(9) . . . . no C13 C14 C15 C17 68.0(10) . . . . no C13 C14 C15 C18 -176.7(7) . . . . no C13 C14 C15 C16 -55.0(10) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Y C18 3.293(7) . . no Y C18 3.293(7) . 2_675 no Y H18B 2.5388 . . no Y H18C 3.3302 . . no Y H18B 2.5388 . 2_675 no Y H18C 3.3302 . 2_675 no Si2 Si2 4.242(3) . 2_675 no Si1 H18B 3.1488 . 2_675 no Si2 H2 3.23(6) . 2_675 no N1 H18B 2.8086 . 2_675 no N10 H16C 2.7443 . . no N10 H18B 2.5876 . . no C4 C4 3.589(14) . 2_575 no C11 C16 3.471(11) . . no C16 C11 3.471(11) . . no C18 Y 3.293(7) . . no C18 Y 3.293(7) . . no C11 H16C 3.0614 . . no C13 H16B 2.7258 . . no C13 H17C 2.7718 . . no C16 H13B 2.7989 . . no C17 H19A 2.7102 . 4_547 no C17 H13B 2.8171 . . no C17 H19B 2.7102 . 3_467 no C19 H17C 2.8785 . 3_567 no C19 H17C 2.8785 . 4_557 no H1 H13B 2.5805 . 4_557 no H1A H14 2.3016 . . no H2 Si2 3.23(6) . 2_675 no H2 H2 2.56(8) . 2_675 no H2 H3A 2.5579 . 2_675 no H2B H17A 2.4425 . 1_565 no H3A H2 2.5579 . 2_675 no H3C H17B 2.5305 . 4_556 no H13B C16 2.7989 . . no H13B C17 2.8171 . . no H13B H16B 2.2349 . . no H13B H17C 2.2474 . . no H13B H1 2.5805 . 4_547 no H14 H1A 2.3016 . . no H14 H17B 2.4149 . . no H14 H18C 2.4910 . . no H16A H17A 2.5058 . . no H16A H18A 2.4522 . . no H16B C13 2.7258 . . no H16B H13B 2.2349 . . no H16B H17C 2.5973 . . no H16C N10 2.7443 . . no H16C C11 3.0614 . . no H16C H18B 2.5449 . . no H17A H2B 2.4425 . 1_545 no H17A H16A 2.5058 . . no H17A H18A 2.5389 . . no H17B H14 2.4149 . . no H17B H18C 2.3866 . . no H17B H3C 2.5305 . 4_546 no H17C C13 2.7718 . . no H17C H13B 2.2474 . . no H17C H16B 2.5973 . . no H17C C19 2.8785 . 3_467 no H17C H19B 1.9157 . 3_467 no H17C C19 2.8785 . 4_547 no H17C H19A 1.9157 . 4_547 no H18A H16A 2.4522 . . no H18A H17A 2.5389 . . no H18B Y 2.5388 . . no H18B N10 2.5876 . . no H18B H16C 2.5449 . . no H18B Y 2.5388 . . no H18B Si1 3.1488 . 2_675 no H18B N1 2.8086 . 2_675 no H18C Y 3.3302 . . no H18C H14 2.4910 . . no H18C H17B 2.3866 . . no H18C Y 3.3302 . . no H19A C17 2.7102 . 4_557 no H19A H17C 1.9157 . 4_557 no H19B C17 2.7102 . 3_567 no H19B H17C 1.9157 . 3_567 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C18 H18B N10 0.9599 2.5876 2.939(9) 101.87 . yes # End of Crystallographic Information File