#------------------------------------------------------------------------------ #$Date: 2019-11-28 15:43:41 +0200 (Thu, 28 Nov 2019) $ #$Revision: 244055 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125573.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7125573 loop_ _publ_author_name 'Gallant, Amanda J.' 'Smith, Kevin M.' 'Patrick, Brian O.' _publ_section_title ; Cyclopentadienyl benzamidinato chromium complexes as models for alkyl halide activation by chromium reagents. ; _journal_issue 23 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 2914 _journal_page_last 2915 _journal_paper_doi 10.1039/b207710h _journal_year 2002 _chemical_formula_moiety 'C25 H35 Cr N2 Si2 ' _chemical_formula_sum 'C25 H35 Cr N2 Si2' _chemical_formula_weight 471.73 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_date 2002-07-30 _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; _cell_angle_alpha 90 _cell_angle_beta 113.493(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.3146(4) _cell_length_b 21.3320(7) _cell_length_c 11.9997(6) _cell_measurement_reflns_used 11974 _cell_measurement_temperature 173.2 _cell_measurement_theta_max 29.13 _cell_measurement_theta_min 1.96 _cell_volume 2656.21(19) _computing_cell_refinement 'd*TREK (MSC, 1996-1998)' _computing_data_collection 'd*TREK (MSC, 1996-1998)' _computing_data_reduction 'd*TREK (MSC, 1996-1998)' _computing_publication_material 'teXsan (MSC, 1992-1997)' _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; SIR97 (Altomare, et. al. 1998) ; _diffrn_ambient_temperature 173.2 _diffrn_detector_area_resol_mean 11.76 _diffrn_measurement_device_type 'Rigaku/ADSC CCD' _diffrn_measurement_method 'area detector' _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 _diffrn_radiation_detector CCD _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.04946 _diffrn_reflns_av_sigmaI/netI 0.110 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 22678 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 29.13 _diffrn_reflns_theta_min 1.96 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.534 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.7616 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour violet _exptl_crystal_density_diffrn 1.180 _exptl_crystal_density_meas ? _exptl_crystal_description chip _exptl_crystal_F_000 1004.00 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.54 _refine_diff_density_min -0.44 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.153 _refine_ls_goodness_of_fit_ref 1.153 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 271 _refine_ls_number_reflns 6101 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.035 _refine_ls_shift/su_max 0.0050 _refine_ls_shift/su_mean 0.0970 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w == 1/[\s^2^(Fo^2^)]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.1009 _refine_ls_wR_factor_ref 0.1009 _reflns_number_gt 4106 _reflns_number_total 6271 _reflns_threshold_expression I>3.00\s(I) _cod_data_source_file b207710h.txt _cod_data_source_block ks004/AG-21 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_cell_volume 2656.2(2) _cod_original_sg_symbol_H-M 'P 21/n ' _cod_original_formula_sum 'C25 H35 Cr N2 Si2 ' _cod_database_code 7125573 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 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_adp_type _atom_site_calc_flag 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) 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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _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_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _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_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_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