# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Ignacio Vargas-Baca' _publ_contact_author_email VARGAS@CHEMISTRY.MCMASTER.CA _publ_section_title ; N-Triphenylboryl- and N, N'-bis(triphenylboryl)- benzo-2,1,3-telluradiazole ; loop_ _publ_author_name 'Ignacio Vargas-Baca' 'Alex D Bain' 'Anthony Cozzolino' 'Stephanie Hanhan' # Attachment 'Crystal_Structures_B904713A.cif' #N-Triphenylboryl- and N,N-bis(triphenylboryl) -benzo-2,1,3-telluradiazole #============================================================================== data_2 _database_code_depnum_ccdc_archive 'CCDC 720234' #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic "N, N'-bis(triphenylboryl)- benzo-2,1,3-telluradiazole" _chemical_name_common "N, N'-bis(triphenylboryl)- benzo-2,1,3-telluradiazole" _chemical_formula_moiety 'C42 H34 B2 N2 Te' _chemical_formula_sum 'C42 H34 B2 N2 Te' _chemical_properties_physical moisture-sensitive _exptl_crystal_recrystallization_method 'crystallized from acetonitrile/bromobenzene solution at 239 K' _chemical_melting_point 430 _chemical_formula_weight 715.93 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' B B 0.0013 0.0007 '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' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_int_tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.0123(7) _cell_length_b 15.2679(6) _cell_length_c 17.828(1) _cell_angle_alpha 90.00 _cell_angle_beta 106.256(4) _cell_angle_gamma 90.00 _cell_volume 3400.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 10745 _cell_measurement_theta_min 1.79 _cell_measurement_theta_max 29.25 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.145 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.054 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.399 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1448 _exptl_absorpt_coefficient_mu 0.908 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'X-RED32 (Stoe & Cie, 2002)' _exptl_absorpt_correction_T_min 0.8690 _exptl_absorpt_correction_T_max 0.9514 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 1 0.0900 0 0 -1 0.0550 -1 1 0 0.0550 -1 -1 0 0.0550 1 1 0 0.0550 1 -1 0 0.0550 1 0 0 0.0270 -1 0 0 0.0270 _exptl_special_details ; ? ; _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_voltage 50 _diffrn_source_current 40 _diffrn_source_power 2.00 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_ambient_temperature 296(2) _diffrn_ambient_pressure 101.3 _diffrn_measurement_method 'rotation method' _diffrn_measurement_details ; 222 frames, detector distance = 100 mm ; _diffrn_reflns_number 41888 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.2407 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 24.69 _reflns_number_total 41888 _reflns_number_gt 15197 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WINGX (Farrugia, 1999)' _computing_publication_material 'WINGX (Farrugia, 1999)' _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. The crystal contained two domains (twinned) for which seperate orientation matricies were determined. The transormation relating the two domains is [0.99902 0.05955 0.00021 -0.07250 0.99805 0.02457 0.00250 -0.05363 0.99952] The structure was refined against unmerged HKLF5 data leading to erroneously high numbers of independent reflections and an apparently low goodness of fit. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 41888 _refine_ls_number_parameters 517 _refine_ls_number_restraints 250 _refine_ls_R_factor_all 0.1428 _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.0712 _refine_ls_wR_factor_gt 0.0504 _refine_ls_goodness_of_fit_ref 0.564 _refine_ls_restrained_S_all 0.563 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Te1 Te 0.250960(12) 0.260465(10) 0.198557(10) 0.04201(5) Uani 1 1 d . . . N1 N 0.14554(12) 0.21065(10) 0.24951(11) 0.0393(5) Uani 1 1 d . . . N2 N 0.33422(12) 0.15390(11) 0.24612(10) 0.0378(5) Uani 1 1 d . . . B1 B 0.03720(18) 0.26793(18) 0.24062(15) 0.0390(7) Uani 1 1 d . A . B2 B 0.4516(2) 0.14307(18) 0.22930(17) 0.0406(7) Uani 1 1 d . . . C1 C 0.17893(15) 0.13675(14) 0.28898(13) 0.0350(5) Uani 1 1 d . . . C2 C 0.12070(17) 0.08872(15) 0.33214(14) 0.0455(6) Uani 1 1 d . . . H2 H 0.0552 0.1093 0.3363 0.055 Uiso 1 1 calc R . . C3 C 0.16151(18) 0.01367(16) 0.36660(14) 0.0508(6) Uani 1 1 d . . . H3 H 0.1233 -0.0178 0.3945 0.061 Uiso 1 1 calc R . . C4 C 0.26098(19) -0.01913(15) 0.36180(15) 0.0551(7) Uani 1 1 d . . . H4 H 0.2863 -0.0717 0.3865 0.066 Uiso 1 1 calc R . . C5 C 0.32012(17) 0.02343(15) 0.32245(14) 0.0498(7) Uani 1 1 d . . . H5 H 0.3849 0.0002 0.3194 0.060 Uiso 1 1 calc R . . C6 C 0.28227(15) 0.10435(14) 0.28553(13) 0.0369(6) Uani 1 1 d . . . C11 C 0.05649(17) 0.34705(15) 0.18362(15) 0.0392(6) Uani 1 1 d . . . C12 C 0.10866(17) 0.42537(16) 0.21357(15) 0.0491(6) Uani 1 1 d . . . H12 H 0.1226 0.4365 0.2668 0.059 Uiso 1 1 calc R . . C13 C 0.13994(18) 0.48622(16) 0.16747(18) 0.0610(7) Uani 1 1 d . . . H13 H 0.1746 0.5372 0.1895 0.073 Uiso 1 1 calc R . . C14 C 0.1195(2) 0.4712(2) 0.08794(19) 0.0696(9) Uani 1 1 d . . . H14 H 0.1422 0.5112 0.0567 0.084 Uiso 1 1 calc R . . C15 C 0.0653(2) 0.39666(19) 0.05548(17) 0.0607(8) Uani 1 1 d . . . H15 H 0.0506 0.3866 0.0021 0.073 Uiso 1 1 calc R . . C16 C 0.03265(16) 0.33674(15) 0.10253(15) 0.0475(6) Uani 1 1 d . . . H16 H -0.0064 0.2880 0.0794 0.057 Uiso 1 1 calc R . . C21 C 0.03663(19) 0.30393(14) 0.32568(15) 0.0447(6) Uani 1 1 d . . . C22 C 0.1411(10) 0.3169(8) 0.3884(8) 0.053(3) Uani 0.441(14) 1 d PU A 1 H22 H 0.2044 0.3022 0.3770 0.063 Uiso 0.441(14) 1 calc PR A 1 C23 C 0.1471(10) 0.3492(10) 0.4608(9) 0.073(3) Uani 0.441(14) 1 d PU A 1 H23 H 0.2138 0.3577 0.4964 0.088 Uiso 0.441(14) 1 calc PR A 1 C24 C 0.0574(12) 0.3693(13) 0.4818(8) 0.066(3) Uani 0.441(14) 1 d PU A 1 H24 H 0.0613 0.3880 0.5322 0.079 Uiso 0.441(14) 1 calc PR A 1 C25 C -0.0381(10) 0.3610(13) 0.4270(8) 0.086(4) Uani 0.441(14) 1 d PU A 1 H25 H -0.1003 0.3808 0.4374 0.103 Uiso 0.441(14) 1 calc PR A 1 C26 C -0.0435(8) 0.3222(10) 0.3541(7) 0.065(3) Uani 0.441(14) 1 d PU A 1 H26 H -0.1115 0.3081 0.3228 0.078 Uiso 0.441(14) 1 calc PR A 1 C22' C 0.1047(9) 0.2878(7) 0.3933(6) 0.060(2) Uani 0.559(14) 1 d PU A 2 H22' H 0.1610 0.2496 0.3951 0.072 Uiso 0.559(14) 1 calc PR A 2 C23' C 0.0970(11) 0.3257(8) 0.4640(7) 0.087(3) Uani 0.559(14) 1 d PU A 2 H23' H 0.1480 0.3126 0.5107 0.104 Uiso 0.559(14) 1 calc PR A 2 C24' C 0.0146(12) 0.3814(13) 0.4635(9) 0.097(4) Uani 0.559(14) 1 d PU A 2 H24' H 0.0077 0.4057 0.5097 0.117 Uiso 0.559(14) 1 calc PR A 2 C25' C -0.0601(7) 0.4011(7) 0.3908(7) 0.085(3) Uani 0.559(14) 1 d PU A 2 H25' H -0.1163 0.4394 0.3887 0.102 Uiso 0.559(14) 1 calc PR A 2 C26' C -0.0498(6) 0.3649(7) 0.3259(6) 0.062(2) Uani 0.559(14) 1 d PU A 2 H26' H -0.0994 0.3787 0.2787 0.075 Uiso 0.559(14) 1 calc PR A 2 C31 C -0.06490(19) 0.20836(18) 0.19375(15) 0.0441(7) Uani 1 1 d . . . C32 C -0.0503(13) 0.1194(12) 0.1622(13) 0.053(3) Uani 0.64(3) 1 d PU A 1 H32 H 0.0180 0.0956 0.1724 0.064 Uiso 0.64(3) 1 calc PR A 1 C33 C -0.1347(13) 0.0739(10) 0.1196(9) 0.068(3) Uani 0.64(3) 1 d PU A 1 H33 H -0.1231 0.0190 0.1008 0.081 Uiso 0.64(3) 1 calc PR A 1 C34 C -0.2383(11) 0.1056(12) 0.1025(8) 0.061(3) Uani 0.64(3) 1 d PU A 1 H34 H -0.2949 0.0733 0.0712 0.073 Uiso 0.64(3) 1 calc PR A 1 C35 C -0.2566(10) 0.1844(12) 0.1318(9) 0.068(4) Uani 0.64(3) 1 d PU A 1 H35 H -0.3255 0.2062 0.1238 0.082 Uiso 0.64(3) 1 calc PR A 1 C36 C -0.1633(12) 0.2329(11) 0.1761(9) 0.059(3) Uani 0.64(3) 1 d PU A 1 H36 H -0.1763 0.2880 0.1937 0.070 Uiso 0.64(3) 1 calc PR A 1 C32' C -0.0714(19) 0.141(2) 0.163(2) 0.054(5) Uani 0.36(3) 1 d PU A 2 H32' H -0.0067 0.1112 0.1706 0.064 Uiso 0.36(3) 1 calc PR A 2 C33' C -0.1667(19) 0.0935(15) 0.1128(15) 0.061(4) Uani 0.36(3) 1 d PU A 2 H33' H -0.1639 0.0405 0.0877 0.073 Uiso 0.36(3) 1 calc PR A 2 C34' C -0.2582(18) 0.1388(16) 0.1090(14) 0.054(5) Uani 0.36(3) 1 d PU A 2 H34' H -0.3235 0.1114 0.0868 0.065 Uiso 0.36(3) 1 calc PR A 2 C35' C -0.2591(17) 0.2209(16) 0.1358(13) 0.051(4) Uani 0.36(3) 1 d PU A 2 H35' H -0.3233 0.2517 0.1217 0.061 Uiso 0.36(3) 1 calc PR A 2 C36' C -0.1759(19) 0.2593(19) 0.1798(14) 0.046(4) Uani 0.36(3) 1 d PU A 2 H36' H -0.1801 0.3137 0.2022 0.056 Uiso 0.36(3) 1 calc PR A 2 C41 C 0.44782(18) 0.22258(17) 0.16759(15) 0.0428(6) Uani 1 1 d . . . C42 C 0.41287(18) 0.21103(17) 0.08630(16) 0.0568(8) Uani 1 1 d . . . H42 H 0.4029 0.1543 0.0665 0.068 Uiso 1 1 calc R . . C43 C 0.3928(2) 0.2800(2) 0.03479(17) 0.0747(10) Uani 1 1 d . . . H43 H 0.3707 0.2692 -0.0187 0.090 Uiso 1 1 calc R . . C44 C 0.4053(2) 0.3650(2) 0.0617(2) 0.0740(9) Uani 1 1 d . . . H44 H 0.3884 0.4116 0.0268 0.089 Uiso 1 1 calc R . . C45 C 0.44306(19) 0.3803(2) 0.1408(2) 0.0649(8) Uani 1 1 d . . . H45 H 0.4532 0.4374 0.1598 0.078 Uiso 1 1 calc R . . C46 C 0.46599(19) 0.30956(18) 0.19221(17) 0.0475(7) Uani 1 1 d . . . H46 H 0.4947 0.3207 0.2453 0.057 Uiso 1 1 calc R . . C51 C 0.45523(18) 0.04895(15) 0.18764(14) 0.0442(6) Uani 1 1 d . . . C52 C 0.36526(19) 0.00209(17) 0.14645(15) 0.0617(7) Uani 1 1 d . . . H52 H 0.2982 0.0221 0.1476 0.074 Uiso 1 1 calc R . . C53 C 0.3707(2) -0.07222(19) 0.10423(17) 0.0753(8) Uani 1 1 d . . . H53 H 0.3083 -0.1023 0.0794 0.090 Uiso 1 1 calc R . . C54 C 0.4669(3) -0.10201(19) 0.09854(19) 0.0755(10) Uani 1 1 d . . . H54 H 0.4706 -0.1507 0.0681 0.091 Uiso 1 1 calc R . . C55 C 0.5582(2) -0.05888(19) 0.13857(19) 0.0718(9) Uani 1 1 d . . . H55 H 0.6247 -0.0791 0.1363 0.086 Uiso 1 1 calc R . . C56 C 0.55171(19) 0.01479(16) 0.18231(15) 0.0568(7) Uani 1 1 d . . . H56 H 0.6148 0.0426 0.2093 0.068 Uiso 1 1 calc R . . C61 C 0.54524(16) 0.15754(14) 0.31109(14) 0.0407(6) Uani 1 1 d . . . C62 C 0.5341(2) 0.15030(16) 0.38562(16) 0.0529(7) Uani 1 1 d . . . H62 H 0.4668 0.1364 0.3908 0.064 Uiso 1 1 calc R . . C63 C 0.6170(2) 0.16250(18) 0.45312(16) 0.0665(8) Uani 1 1 d . . . H63 H 0.6051 0.1573 0.5020 0.080 Uiso 1 1 calc R . . C64 C 0.7169(2) 0.18233(17) 0.44653(19) 0.0682(9) Uani 1 1 d . . . H64 H 0.7738 0.1897 0.4912 0.082 Uiso 1 1 calc R . . C65 C 0.73275(18) 0.19119(16) 0.37533(18) 0.0622(8) Uani 1 1 d . . . H65 H 0.8005 0.2050 0.3711 0.075 Uiso 1 1 calc R . . C66 C 0.64826(18) 0.17972(16) 0.30807(15) 0.0560(7) Uani 1 1 d . . . H66 H 0.6608 0.1870 0.2596 0.067 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te1 0.03484(6) 0.04742(10) 0.04655(8) 0.01368(11) 0.01600(5) 0.00435(10) N1 0.0297(9) 0.0349(12) 0.0489(13) 0.0032(9) 0.0040(9) 0.0037(7) N2 0.0274(10) 0.0428(12) 0.0419(13) 0.0053(9) 0.0073(9) 0.0037(8) B1 0.0361(13) 0.0397(18) 0.0435(16) 0.0077(15) 0.0148(11) 0.0062(13) B2 0.0342(16) 0.0511(19) 0.0394(19) 0.0009(14) 0.0148(14) 0.0003(13) C1 0.0295(12) 0.0438(16) 0.0324(14) 0.0034(11) 0.0096(10) 0.0009(10) C2 0.0420(14) 0.0478(17) 0.0487(17) 0.0072(13) 0.0163(12) 0.0016(12) C3 0.0508(16) 0.0512(18) 0.0506(18) 0.0099(14) 0.0144(13) -0.0059(13) C4 0.0585(17) 0.0440(17) 0.0556(19) 0.0154(13) 0.0038(14) 0.0036(13) C5 0.0381(14) 0.0494(17) 0.0592(19) 0.0090(14) 0.0092(13) 0.0109(12) C6 0.0330(13) 0.0386(15) 0.0382(15) 0.0044(11) 0.0083(11) 0.0004(10) C11 0.0325(13) 0.0414(16) 0.0465(18) 0.0075(12) 0.0155(12) 0.0057(11) C12 0.0438(15) 0.0500(18) 0.0550(18) 0.0070(14) 0.0163(13) 0.0027(12) C13 0.0511(16) 0.0492(18) 0.081(2) 0.0135(16) 0.0154(16) -0.0041(12) C14 0.0593(18) 0.075(2) 0.075(2) 0.0415(19) 0.0197(17) 0.0038(15) C15 0.0654(18) 0.074(2) 0.0455(19) 0.0196(16) 0.0191(15) 0.0084(15) C16 0.0378(14) 0.0515(17) 0.0513(19) 0.0115(13) 0.0094(12) 0.0061(11) C21 0.0505(15) 0.0469(16) 0.0423(18) 0.0059(12) 0.0224(14) -0.0051(11) C22 0.057(6) 0.047(7) 0.050(5) -0.005(5) 0.007(4) 0.008(4) C23 0.078(6) 0.074(8) 0.056(5) -0.002(5) 0.001(5) 0.010(5) C24 0.098(8) 0.068(9) 0.036(6) -0.012(6) 0.025(5) -0.004(7) C25 0.073(6) 0.147(12) 0.052(8) -0.030(7) 0.043(6) -0.006(7) C26 0.051(4) 0.086(8) 0.062(6) -0.015(5) 0.019(4) -0.014(5) C22' 0.097(7) 0.040(5) 0.042(4) -0.005(4) 0.019(4) 0.002(4) C23' 0.149(9) 0.063(7) 0.041(4) 0.006(4) 0.013(7) 0.021(6) C24' 0.139(13) 0.102(9) 0.060(7) -0.010(6) 0.042(7) 0.015(8) C25' 0.088(5) 0.091(6) 0.087(7) -0.003(5) 0.044(5) 0.015(4) C26' 0.056(3) 0.072(6) 0.067(5) -0.008(4) 0.031(4) 0.012(4) C31 0.0418(16) 0.052(2) 0.0407(16) 0.0101(13) 0.0152(12) -0.0010(13) C32 0.050(6) 0.034(6) 0.063(4) -0.004(4) -0.005(5) 0.011(4) C33 0.071(7) 0.057(6) 0.051(4) 0.005(4) -0.023(5) 0.002(4) C34 0.054(5) 0.068(8) 0.057(4) 0.004(5) 0.009(5) -0.023(6) C35 0.041(3) 0.087(11) 0.075(6) 0.000(7) 0.012(3) -0.003(6) C36 0.043(5) 0.060(8) 0.073(5) -0.016(4) 0.016(3) 0.018(4) C32' 0.025(6) 0.046(14) 0.076(9) 0.010(10) -0.008(6) 0.021(6) C33' 0.044(10) 0.047(8) 0.071(8) 0.017(6) -0.017(9) -0.001(7) C34' 0.041(6) 0.060(12) 0.049(11) 0.022(9) -0.006(7) -0.003(8) C35' 0.037(5) 0.064(10) 0.045(6) 0.018(7) -0.001(4) -0.006(6) C36' 0.024(5) 0.071(11) 0.040(6) -0.002(7) 0.001(4) 0.027(6) C41 0.0353(13) 0.0566(19) 0.0377(16) -0.0016(13) 0.0120(11) -0.0042(12) C42 0.0522(16) 0.067(2) 0.054(2) 0.0056(15) 0.0200(15) -0.0012(12) C43 0.087(2) 0.096(3) 0.0416(19) 0.0156(19) 0.0194(16) -0.0098(18) C44 0.072(2) 0.074(3) 0.079(3) 0.029(2) 0.0264(18) -0.0086(17) C45 0.0487(17) 0.071(2) 0.077(3) 0.006(2) 0.0215(17) -0.0163(15) C46 0.0334(15) 0.066(2) 0.0446(19) 0.0049(16) 0.0144(14) -0.0050(13) C51 0.0416(14) 0.0526(17) 0.0396(16) 0.0032(12) 0.0132(12) 0.0014(12) C52 0.0525(17) 0.073(2) 0.057(2) -0.0164(16) 0.0108(14) -0.0013(14) C53 0.080(2) 0.077(2) 0.064(2) -0.0191(17) 0.0129(17) -0.0176(17) C54 0.100(3) 0.058(2) 0.072(3) -0.0107(17) 0.030(2) 0.0009(19) C55 0.069(2) 0.064(2) 0.089(3) -0.0004(18) 0.0335(19) 0.0144(17) C56 0.0578(17) 0.0545(18) 0.0600(19) -0.0058(14) 0.0195(14) 0.0027(13) C61 0.0350(13) 0.0479(15) 0.0399(16) -0.0017(12) 0.0119(11) 0.0048(10) C62 0.0444(16) 0.0630(19) 0.048(2) 0.0037(15) 0.0082(14) 0.0013(13) C63 0.066(2) 0.092(2) 0.0344(18) 0.0069(15) 0.0038(15) 0.0092(16) C64 0.053(2) 0.078(2) 0.058(2) -0.0066(17) -0.0104(17) 0.0132(14) C65 0.0379(15) 0.077(2) 0.067(2) -0.0091(15) 0.0082(15) 0.0053(12) C66 0.0409(14) 0.0757(19) 0.0519(18) -0.0097(14) 0.0139(13) 0.0012(12) _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 Te1 N1 1.9958(16) . ? Te1 N2 2.0064(16) . ? N1 C1 1.336(2) . ? N1 B1 1.629(3) . ? N2 C6 1.338(2) . ? N2 B2 1.646(3) . ? B1 C21 1.615(3) . ? B1 C31 1.634(3) . ? B1 C11 1.642(3) . ? B2 C51 1.624(3) . ? B2 C41 1.630(4) . ? B2 C61 1.632(4) . ? C1 C2 1.425(3) . ? C1 C6 1.450(2) . ? C2 C3 1.338(3) . ? C2 H2 0.9300 . ? C3 C4 1.413(3) . ? C3 H3 0.9300 . ? C4 C5 1.345(3) . ? C4 H4 0.9300 . ? C5 C6 1.421(3) . ? C5 H5 0.9300 . ? C11 C16 1.400(3) . ? C11 C12 1.405(3) . ? C12 C13 1.375(3) . ? C12 H12 0.9300 . ? C13 C14 1.386(4) . ? C13 H13 0.9300 . ? C14 C15 1.378(4) . ? C14 H14 0.9300 . ? C15 C16 1.385(3) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C21 C22' 1.303(11) . ? C21 C26 1.311(10) . ? C21 C26' 1.460(8) . ? C21 C22 1.512(13) . ? C22 C23 1.363(18) . ? C22 H22 0.9300 . ? C23 C24 1.357(17) . ? C23 H23 0.9300 . ? C24 C25 1.355(17) . ? C24 H24 0.9300 . ? C25 C26 1.411(15) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C22' C23' 1.415(14) . ? C22' H22' 0.9300 . ? C23' C24' 1.367(16) . ? C23' H23' 0.9300 . ? C24' C25' 1.418(13) . ? C24' H24' 0.9300 . ? C25' C26' 1.323(11) . ? C25' H25' 0.9300 . ? C26' H26' 0.9300 . ? C31 C32' 1.16(3) . ? C31 C36 1.286(15) . ? C31 C32 1.503(17) . ? C31 C36' 1.60(2) . ? C32 C33 1.34(2) . ? C32 H32 0.9300 . ? C33 C34 1.384(10) . ? C33 H33 0.9300 . ? C34 C35 1.359(10) . ? C34 H34 0.9300 . ? C35 C36 1.452(18) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C32' C33' 1.50(4) . ? C32' H32' 0.9300 . ? C33' C34' 1.36(2) . ? C33' H33' 0.9300 . ? C34' C35' 1.34(2) . ? C34' H34' 0.9300 . ? C35' C36' 1.29(3) . ? C35' H35' 0.9300 . ? C36' H36' 0.9300 . ? C41 C46 1.398(3) . ? C41 C42 1.403(3) . ? C42 C43 1.373(3) . ? C42 H42 0.9300 . ? C43 C44 1.378(4) . ? C43 H43 0.9300 . ? C44 C45 1.378(4) . ? C44 H44 0.9300 . ? C45 C46 1.394(4) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C51 C56 1.387(3) . ? C51 C52 1.393(3) . ? C52 C53 1.374(3) . ? C52 H52 0.9300 . ? C53 C54 1.363(3) . ? C53 H53 0.9300 . ? C54 C55 1.371(4) . ? C54 H54 0.9300 . ? C55 C56 1.385(3) . ? C55 H55 0.9300 . ? C56 H56 0.9300 . ? C61 C62 1.381(3) . ? C61 C66 1.398(3) . ? C62 C63 1.386(3) . ? C62 H62 0.9300 . ? C63 C64 1.372(3) . ? C63 H63 0.9300 . ? C64 C65 1.348(3) . ? C64 H64 0.9300 . ? C65 C66 1.393(3) . ? C65 H65 0.9300 . ? C66 H66 0.9300 . ? 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 Te1 N2 81.79(7) . . ? C1 N1 B1 130.52(16) . . ? C1 N1 Te1 113.44(12) . . ? B1 N1 Te1 115.95(13) . . ? C6 N2 B2 132.10(18) . . ? C6 N2 Te1 112.84(13) . . ? B2 N2 Te1 115.06(13) . . ? C21 B1 N1 108.82(17) . . ? C21 B1 C31 116.93(18) . . ? N1 B1 C31 108.0(2) . . ? C21 B1 C11 111.9(2) . . ? N1 B1 C11 100.20(15) . . ? C31 B1 C11 109.65(19) . . ? C51 B2 C41 110.5(2) . . ? C51 B2 C61 114.7(2) . . ? C41 B2 C61 112.1(2) . . ? C51 B2 N2 108.62(17) . . ? C41 B2 N2 101.17(18) . . ? C61 B2 N2 108.81(19) . . ? N1 C1 C2 125.11(18) . . ? N1 C1 C6 115.74(18) . . ? C2 C1 C6 119.1(2) . . ? C3 C2 C1 119.1(2) . . ? C3 C2 H2 120.5 . . ? C1 C2 H2 120.5 . . ? C2 C3 C4 121.9(2) . . ? C2 C3 H3 119.0 . . ? C4 C3 H3 119.0 . . ? C5 C4 C3 121.9(2) . . ? C5 C4 H4 119.1 . . ? C3 C4 H4 119.1 . . ? C4 C5 C6 119.1(2) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? N2 C6 C5 125.05(19) . . ? N2 C6 C1 116.13(19) . . ? C5 C6 C1 118.82(19) . . ? C16 C11 C12 115.6(2) . . ? C16 C11 B1 121.9(2) . . ? C12 C11 B1 122.2(2) . . ? C13 C12 C11 122.7(3) . . ? C13 C12 H12 118.6 . . ? C11 C12 H12 118.6 . . ? C12 C13 C14 119.7(3) . . ? C12 C13 H13 120.2 . . ? C14 C13 H13 120.2 . . ? C15 C14 C13 119.7(2) . . ? C15 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C14 C15 C16 119.9(3) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C15 C16 C11 122.3(2) . . ? C15 C16 H16 118.9 . . ? C11 C16 H16 118.9 . . ? C22' C21 C26' 116.3(6) . . ? C26 C21 C22 109.5(7) . . ? C22' C21 B1 128.6(5) . . ? C26 C21 B1 130.5(5) . . ? C26' C21 B1 115.1(4) . . ? C22 C21 B1 120.0(6) . . ? C23 C22 C21 123.3(10) . . ? C23 C22 H22 118.3 . . ? C21 C22 H22 118.3 . . ? C24 C23 C22 121.2(11) . . ? C24 C23 H23 119.4 . . ? C22 C23 H23 119.4 . . ? C25 C24 C23 117.7(12) . . ? C25 C24 H24 121.2 . . ? C23 C24 H24 121.2 . . ? C24 C25 C26 120.2(11) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C21 C26 C25 127.2(9) . . ? C21 C26 H26 116.4 . . ? C25 C26 H26 116.4 . . ? C21 C22' C23' 123.2(9) . . ? C21 C22' H22' 118.4 . . ? C23' C22' H22' 118.4 . . ? C24' C23' C22' 119.9(10) . . ? C24' C23' H23' 120.0 . . ? C22' C23' H23' 120.0 . . ? C23' C24' C25' 118.2(11) . . ? C23' C24' H24' 120.9 . . ? C25' C24' H24' 120.9 . . ? C26' C25' C24' 120.0(9) . . ? C26' C25' H25' 120.0 . . ? C24' C25' H25' 120.0 . . ? C25' C26' C21 122.3(7) . . ? C25' C26' H26' 118.8 . . ? C21 C26' H26' 118.8 . . ? C36 C31 C32 113.1(8) . . ? C32' C31 C36' 114.6(14) . . ? C32' C31 B1 132.7(12) . . ? C36 C31 B1 125.1(7) . . ? C32 C31 B1 121.7(7) . . ? C36' C31 B1 112.3(10) . . ? C33 C32 C31 120.8(9) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 122.4(10) . . ? C32 C33 H33 118.8 . . ? C34 C33 H33 118.8 . . ? C35 C34 C33 119.3(10) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C34 C35 C36 116.8(10) . . ? C34 C35 H35 121.6 . . ? C36 C35 H35 121.6 . . ? C31 C36 C35 127.5(8) . . ? C31 C36 H36 116.3 . . ? C35 C36 H36 116.3 . . ? C31 C32' C33' 130.5(14) . . ? C31 C32' H32' 114.7 . . ? C33' C32' H32' 114.7 . . ? C34' C33' C32' 110.6(17) . . ? C34' C33' H33' 124.7 . . ? C32' C33' H33' 124.7 . . ? C35' C34' C33' 123.4(18) . . ? C35' C34' H34' 118.3 . . ? C33' C34' H34' 118.3 . . ? C36' C35' C34' 123.5(18) . . ? C36' C35' H35' 118.2 . . ? C34' C35' H35' 118.2 . . ? C35' C36' C31 116.3(15) . . ? C35' C36' H36' 121.8 . . ? C31 C36' H36' 121.8 . . ? C46 C41 C42 114.9(2) . . ? C46 C41 B2 121.7(2) . . ? C42 C41 B2 122.9(2) . . ? C43 C42 C41 122.7(2) . . ? C43 C42 H42 118.7 . . ? C41 C42 H42 118.7 . . ? C42 C43 C44 120.5(3) . . ? C42 C43 H43 119.7 . . ? C44 C43 H43 119.7 . . ? C43 C44 C45 119.3(3) . . ? C43 C44 H44 120.3 . . ? C45 C44 H44 120.3 . . ? C44 C45 C46 119.4(3) . . ? C44 C45 H45 120.3 . . ? C46 C45 H45 120.3 . . ? C45 C46 C41 123.0(3) . . ? C45 C46 H46 118.5 . . ? C41 C46 H46 118.5 . . ? C56 C51 C52 114.5(2) . . ? C56 C51 B2 120.4(2) . . ? C52 C51 B2 124.6(2) . . ? C53 C52 C51 123.3(2) . . ? C53 C52 H52 118.4 . . ? C51 C52 H52 118.4 . . ? C54 C53 C52 120.4(3) . . ? C54 C53 H53 119.8 . . ? C52 C53 H53 119.8 . . ? C53 C54 C55 118.8(3) . . ? C53 C54 H54 120.6 . . ? C55 C54 H54 120.6 . . ? C54 C55 C56 120.2(3) . . ? C54 C55 H55 119.9 . . ? C56 C55 H55 119.9 . . ? C55 C56 C51 122.9(2) . . ? C55 C56 H56 118.5 . . ? C51 C56 H56 118.5 . . ? C62 C61 C66 114.6(2) . . ? C62 C61 B2 126.5(2) . . ? C66 C61 B2 118.8(2) . . ? C61 C62 C63 124.0(2) . . ? C61 C62 H62 118.0 . . ? C63 C62 H62 118.0 . . ? C64 C63 C62 118.8(3) . . ? C64 C63 H63 120.6 . . ? C62 C63 H63 120.6 . . ? C65 C64 C63 120.1(3) . . ? C65 C64 H64 120.0 . . ? C63 C64 H64 120.0 . . ? C64 C65 C66 120.4(2) . . ? C64 C65 H65 119.8 . . ? C66 C65 H65 119.8 . . ? C65 C66 C61 122.1(2) . . ? C65 C66 H66 118.9 . . ? C61 C66 H66 118.9 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.69 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.813 _refine_diff_density_min -1.465 _refine_diff_density_rms 0.119 #===END #============================================================================== data_3 _database_code_depnum_ccdc_archive 'CCDC 720235' #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic N-Triphenylboryl-benzo-2,1,3-telluradiazole _chemical_name_common N-Triphenylboryl-benzo-2,1,3-telluradiazole _chemical_formula_moiety 'C24 H19 B1 N2 Te1' _chemical_formula_sum 'C24 H19 B1 N2 Te1' _chemical_properties_physical moisture-sensitive _exptl_crystal_recrystallization_method 'from toluene at room temperature' _chemical_melting_point 458 _exptl_crystal_description prism _exptl_crystal_colour orange _diffrn_ambient_temperature 295(2) _diffrn_ambient_pressure 101.3 _chemical_formula_weight 473.82 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' B B 0.0013 0.0007 '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' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_int_tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.0389(6) _cell_length_b 32.245(3) _cell_length_c 15.754(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.755(1) _cell_angle_gamma 90.00 _cell_volume 4083.2(6) _cell_formula_units_Z 8 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 6909 _cell_measurement_theta_min 2.294 _cell_measurement_theta_max 23.749 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1872 _exptl_absorpt_coefficient_mu 1.468 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.838 _exptl_absorpt_correction_T_max 0.863 _exptl_absorpt_process_details '(Blessing, 1995) & SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source rotating-anode _diffrn_source_type 'Bruker Mo rotating-anode generator ' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1K CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33986 _diffrn_reflns_av_R_equivalents 0.1341 _diffrn_reflns_av_sigmaI/netI 0.1647 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_theta_max 26.47 _reflns_number_total 8396 _reflns_number_gt 4271 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT and SADABS (Sheldrick, 1996)' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WINGX (Farrugia, 1999)' _computing_publication_material 'WINGX (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+18.9895P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8396 _refine_ls_number_parameters 506 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1731 _refine_ls_R_factor_gt 0.0710 _refine_ls_wR_factor_ref 0.1836 _refine_ls_wR_factor_gt 0.1487 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Te1 Te 0.63885(8) 0.15978(2) 0.94099(4) 0.0325(2) Uani 1 1 d . . . N1 N 0.8312(10) 0.1524(2) 0.8656(5) 0.036(2) Uani 1 1 d . . . N2 N 0.7529(9) 0.2157(2) 0.9651(5) 0.0293(19) Uani 1 1 d . . . C1 C 0.9327(11) 0.1852(3) 0.8651(6) 0.026(2) Uani 1 1 d . . . C2 C 1.0745(13) 0.1875(3) 0.8156(7) 0.041(3) Uani 1 1 d . . . H2 H 1.1008 0.1655 0.7800 0.049 Uiso 1 1 calc R . . C3 C 1.1715(16) 0.2201(4) 0.8185(7) 0.058(4) Uani 1 1 d . . . H3 H 1.2678 0.2208 0.7864 0.070 Uiso 1 1 calc R . . C4 C 1.1296(13) 0.2547(4) 0.8705(7) 0.047(3) Uani 1 1 d . . . H4 H 1.1986 0.2778 0.8698 0.056 Uiso 1 1 calc R . . C5 C 0.9953(11) 0.2555(3) 0.9207(6) 0.035(3) Uani 1 1 d . . . H5 H 0.9727 0.2783 0.9546 0.042 Uiso 1 1 calc R . . C6 C 0.8880(11) 0.2199(3) 0.9199(6) 0.028(2) Uani 1 1 d . . . B1 B 0.6684(13) 0.2467(3) 1.0355(7) 0.028(3) Uani 1 1 d . . . C7 C 0.5631(12) 0.2821(3) 0.9855(6) 0.031(2) Uani 1 1 d . . . C8 C 0.4441(12) 0.3044(3) 1.0304(7) 0.042(3) Uani 1 1 d . . . H8 H 0.4222 0.2975 1.0864 0.050 Uiso 1 1 calc R . . C9 C 0.3596(14) 0.3363(3) 0.9929(8) 0.051(3) Uani 1 1 d . . . H9 H 0.2812 0.3505 1.0246 0.061 Uiso 1 1 calc R . . C10 C 0.3843(14) 0.3483(4) 0.9116(8) 0.050(3) Uani 1 1 d . . . H10 H 0.3265 0.3705 0.8881 0.060 Uiso 1 1 calc R . . C11 C 0.4988(14) 0.3261(4) 0.8648(8) 0.056(3) Uani 1 1 d . . . H11 H 0.5161 0.3330 0.8083 0.067 Uiso 1 1 calc R . . C12 C 0.5863(12) 0.2944(3) 0.9010(7) 0.035(3) Uani 1 1 d . . . H12 H 0.6640 0.2804 0.8686 0.042 Uiso 1 1 calc R . . C13 C 0.8178(11) 0.2661(3) 1.0941(6) 0.030(2) Uani 1 1 d . . . C14 C 0.8296(14) 0.3083(4) 1.1113(7) 0.049(3) Uani 1 1 d . . . H14 H 0.7471 0.3258 1.0902 0.059 Uiso 1 1 calc R . . C15 C 0.9589(16) 0.3254(4) 1.1587(8) 0.061(4) Uani 1 1 d . . . H15 H 0.9632 0.3537 1.1694 0.074 Uiso 1 1 calc R . . C16 C 1.0845(14) 0.2984(5) 1.1904(7) 0.062(4) Uani 1 1 d . . . H16 H 1.1741 0.3091 1.2212 0.075 Uiso 1 1 calc R . . C17 C 1.0747(13) 0.2573(4) 1.1761(8) 0.050(3) Uani 1 1 d . . . H17 H 1.1552 0.2397 1.1988 0.060 Uiso 1 1 calc R . . C18 C 0.9455(12) 0.2414(4) 1.1278(6) 0.039(3) Uani 1 1 d . . . H18 H 0.9432 0.2130 1.1172 0.046 Uiso 1 1 calc R . . C19 C 0.5432(11) 0.2159(3) 1.0843(6) 0.029(2) Uani 1 1 d . . . C20 C 0.3907(11) 0.2043(3) 1.0480(7) 0.038(3) Uani 1 1 d . . . H20 H 0.3563 0.2175 0.9984 0.046 Uiso 1 1 calc R . . C21 C 0.2876(13) 0.1742(3) 1.0816(8) 0.049(3) Uani 1 1 d . . . H21 H 0.1896 0.1669 1.0534 0.059 Uiso 1 1 calc R . . C22 C 0.3304(14) 0.1552(4) 1.1564(10) 0.065(4) Uani 1 1 d . . . H22 H 0.2631 0.1346 1.1788 0.078 Uiso 1 1 calc R . . C23 C 0.4743(15) 0.1670(4) 1.1981(8) 0.061(4) Uani 1 1 d . . . H23 H 0.5015 0.1554 1.2504 0.073 Uiso 1 1 calc R . . C24 C 0.5782(13) 0.1961(3) 1.1624(7) 0.040(3) Uani 1 1 d . . . H24 H 0.6761 0.2030 1.1912 0.048 Uiso 1 1 calc R . . C25 C 0.5421(13) 0.0534(4) 0.8784(7) 0.040(3) Uani 1 1 d . . . C26 C 0.3951(14) 0.0504(4) 0.9266(7) 0.053(3) Uani 1 1 d . . . H26 H 0.3553 0.0735 0.9554 0.063 Uiso 1 1 calc R . . C27 C 0.3134(14) 0.0140(5) 0.9303(8) 0.063(4) Uani 1 1 d . . . H27 H 0.2168 0.0124 0.9619 0.076 Uiso 1 1 calc R . . C28 C 0.3701(15) -0.0216(4) 0.8877(8) 0.056(3) Uani 1 1 d . . . H28 H 0.3103 -0.0462 0.8926 0.067 Uiso 1 1 calc R . . C29 C 0.5057(14) -0.0213(4) 0.8409(7) 0.051(3) Uani 1 1 d . . . H29 H 0.5393 -0.0452 0.8131 0.061 Uiso 1 1 calc R . . C30 C 0.6007(13) 0.0163(3) 0.8331(7) 0.038(3) Uani 1 1 d . . . C31 C 0.9322(13) -0.0449(3) 0.7886(7) 0.037(3) Uani 1 1 d . . . C32 C 0.9059(15) -0.0513(4) 0.8747(8) 0.052(3) Uani 1 1 d . . . H32 H 0.8332 -0.0341 0.9036 0.063 Uiso 1 1 calc R . . C33 C 0.988(2) -0.0838(5) 0.9189(10) 0.079(5) Uani 1 1 d . . . H33 H 0.9674 -0.0885 0.9760 0.095 Uiso 1 1 calc R . . C34 C 1.0996(17) -0.1082(4) 0.8766(12) 0.071(5) Uani 1 1 d . . . H34 H 1.1539 -0.1296 0.9052 0.086 Uiso 1 1 calc R . . C35 C 1.1305(17) -0.1016(4) 0.7953(10) 0.071(5) Uani 1 1 d . . . H35 H 1.2067 -0.1181 0.7669 0.085 Uiso 1 1 calc R . . C36 C 1.0489(16) -0.0702(3) 0.7535(8) 0.053(3) Uani 1 1 d . . . H36 H 1.0749 -0.0657 0.6968 0.063 Uiso 1 1 calc R . . C37 C 0.6958(12) -0.0349(3) 0.6687(7) 0.038(3) Uani 1 1 d . . . C38 C 0.6998(14) -0.0761(3) 0.6468(7) 0.046(3) Uani 1 1 d . . . H38 H 0.7858 -0.0924 0.6682 0.056 Uiso 1 1 calc R . . C39 C 0.5797(17) -0.0947(4) 0.5934(8) 0.065(4) Uani 1 1 d . . . H39 H 0.5884 -0.1226 0.5793 0.078 Uiso 1 1 calc R . . C40 C 0.4515(16) -0.0718(4) 0.5627(9) 0.066(4) Uani 1 1 d . . . H40 H 0.3714 -0.0839 0.5276 0.079 Uiso 1 1 calc R . . C41 C 0.4399(15) -0.0312(5) 0.5833(7) 0.065(4) Uani 1 1 d . . . H41 H 0.3506 -0.0156 0.5628 0.078 Uiso 1 1 calc R . . C42 C 0.5597(13) -0.0125(4) 0.6346(7) 0.053(3) Uani 1 1 d . . . H42 H 0.5501 0.0156 0.6469 0.064 Uiso 1 1 calc R . . C43 C 0.9645(12) 0.0163(3) 0.6777(6) 0.031(2) Uani 1 1 d . . . C44 C 1.1097(13) 0.0309(3) 0.7157(7) 0.041(3) Uani 1 1 d . . . H44 H 1.1369 0.0209 0.7695 0.049 Uiso 1 1 calc R . . C45 C 1.2169(15) 0.0591(4) 0.6795(9) 0.059(4) Uani 1 1 d . . . H45 H 1.3111 0.0681 0.7091 0.071 Uiso 1 1 calc R . . C46 C 1.1820(17) 0.0737(4) 0.5984(10) 0.069(4) Uani 1 1 d . . . H46 H 1.2508 0.0930 0.5723 0.083 Uiso 1 1 calc R . . C47 C 1.0412(17) 0.0587(4) 0.5578(9) 0.065(4) Uani 1 1 d . . . H47 H 1.0171 0.0675 0.5028 0.078 Uiso 1 1 calc R . . C48 C 0.9351(14) 0.0310(4) 0.5961(8) 0.051(3) Uani 1 1 d . . . H48 H 0.8411 0.0219 0.5665 0.062 Uiso 1 1 calc R . . B2 B 0.8329(14) -0.0125(4) 0.7282(7) 0.031(3) Uani 1 1 d . . . N3 N 0.6299(11) 0.0869(3) 0.8715(6) 0.041(2) Uani 1 1 d . . . N4 N 0.7373(9) 0.0205(2) 0.7874(5) 0.0287(19) Uani 1 1 d . . . Te2 Te 0.82786(9) 0.07971(2) 0.79749(5) 0.0388(2) Uani 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te1 0.0341(3) 0.0284(4) 0.0349(4) -0.0026(3) 0.0022(3) 0.0001(3) N1 0.041(5) 0.032(5) 0.035(5) -0.003(4) 0.012(4) 0.010(4) N2 0.027(4) 0.029(5) 0.032(5) -0.011(4) 0.000(4) -0.001(4) C1 0.030(5) 0.025(6) 0.025(6) -0.006(5) 0.006(4) 0.004(4) C2 0.049(6) 0.034(7) 0.041(7) -0.011(5) 0.014(6) -0.008(6) C3 0.064(8) 0.083(10) 0.029(7) -0.001(7) 0.022(6) 0.011(8) C4 0.044(6) 0.060(8) 0.036(7) 0.012(6) 0.010(6) -0.011(6) C5 0.029(5) 0.044(7) 0.032(6) -0.007(5) 0.000(5) 0.001(5) C6 0.028(5) 0.028(6) 0.028(6) -0.002(5) 0.004(4) 0.001(4) B1 0.024(5) 0.030(7) 0.030(7) -0.006(5) 0.003(5) 0.003(5) C7 0.041(6) 0.024(6) 0.028(6) -0.001(5) -0.007(5) -0.008(5) C8 0.047(6) 0.032(6) 0.046(7) -0.006(6) 0.014(6) 0.016(5) C9 0.053(7) 0.040(7) 0.061(9) 0.002(7) 0.017(6) 0.015(6) C10 0.047(7) 0.042(8) 0.059(9) 0.005(6) -0.008(6) 0.014(6) C11 0.051(7) 0.067(9) 0.048(8) 0.028(7) -0.007(6) -0.007(7) C12 0.036(5) 0.033(6) 0.035(7) 0.007(5) 0.002(5) 0.011(5) C13 0.036(5) 0.025(6) 0.030(6) 0.007(5) 0.008(5) 0.003(4) C14 0.060(7) 0.053(8) 0.034(7) -0.013(6) -0.015(6) -0.008(6) C15 0.073(9) 0.054(8) 0.057(9) -0.018(7) 0.013(7) -0.022(7) C16 0.039(7) 0.114(13) 0.034(8) -0.033(8) -0.001(6) -0.012(8) C17 0.040(6) 0.060(9) 0.050(8) -0.006(7) -0.003(6) 0.004(6) C18 0.042(6) 0.057(8) 0.017(6) -0.009(5) 0.005(5) 0.016(5) C19 0.040(5) 0.017(5) 0.030(6) -0.005(5) 0.008(5) 0.007(4) C20 0.029(5) 0.027(6) 0.059(8) 0.001(5) 0.007(5) 0.001(5) C21 0.036(6) 0.039(7) 0.072(10) 0.004(7) 0.006(6) -0.010(5) C22 0.047(7) 0.043(8) 0.106(12) 0.021(8) 0.028(8) -0.008(6) C23 0.063(8) 0.072(10) 0.048(8) 0.032(7) 0.011(7) -0.002(7) C24 0.044(6) 0.038(7) 0.039(7) 0.003(6) 0.007(5) 0.003(5) C25 0.042(6) 0.054(8) 0.026(7) 0.006(6) 0.003(5) 0.005(6) C26 0.047(7) 0.072(9) 0.040(8) -0.018(7) 0.006(6) -0.007(7) C27 0.040(6) 0.104(12) 0.045(8) -0.011(8) 0.005(6) -0.021(8) C28 0.054(7) 0.076(10) 0.038(8) -0.001(7) 0.004(6) -0.025(7) C29 0.057(7) 0.055(8) 0.041(8) -0.009(6) 0.002(6) -0.023(6) C30 0.052(7) 0.035(7) 0.026(6) -0.003(5) -0.011(5) -0.012(5) C31 0.048(6) 0.025(6) 0.039(7) -0.001(5) -0.003(5) -0.007(5) C32 0.066(8) 0.048(8) 0.044(8) 0.017(6) 0.000(6) -0.008(6) C33 0.091(11) 0.089(12) 0.057(10) 0.034(9) -0.030(9) -0.042(10) C34 0.064(9) 0.042(9) 0.107(14) 0.012(9) -0.051(10) -0.007(7) C35 0.095(10) 0.036(8) 0.082(12) -0.021(8) -0.049(9) 0.035(7) C36 0.092(9) 0.033(7) 0.033(7) -0.012(5) -0.021(7) 0.011(6) C37 0.045(6) 0.038(7) 0.032(7) 0.006(5) 0.005(5) 0.000(5) C38 0.064(7) 0.029(6) 0.046(8) 0.010(6) -0.010(6) -0.010(6) C39 0.078(9) 0.056(9) 0.062(10) -0.012(7) 0.001(8) -0.025(8) C40 0.053(8) 0.061(10) 0.084(11) 0.010(9) -0.007(8) -0.033(7) C41 0.059(8) 0.109(13) 0.027(7) 0.006(8) -0.022(6) -0.006(8) C42 0.054(7) 0.058(8) 0.047(8) 0.004(6) -0.014(6) 0.000(6) C43 0.043(6) 0.025(6) 0.025(6) -0.003(5) 0.014(5) 0.018(5) C44 0.048(6) 0.034(6) 0.041(7) 0.001(6) 0.004(6) 0.008(5) C45 0.050(7) 0.060(9) 0.067(10) -0.011(8) 0.018(7) -0.011(7) C46 0.071(9) 0.055(9) 0.083(12) -0.004(8) 0.014(8) -0.007(7) C47 0.085(10) 0.064(10) 0.047(9) 0.006(7) 0.020(8) 0.001(8) C48 0.045(7) 0.054(8) 0.055(9) 0.009(7) -0.002(6) -0.007(6) B2 0.042(6) 0.028(7) 0.024(7) 0.003(5) 0.006(5) 0.003(5) N3 0.045(5) 0.039(6) 0.040(6) -0.003(5) 0.004(4) 0.009(5) N4 0.032(4) 0.024(5) 0.031(5) 0.001(4) -0.002(4) 0.003(4) Te2 0.0451(4) 0.0293(4) 0.0422(5) -0.0043(4) 0.0084(3) 0.0003(3) 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 Te1 N1 1.977(8) . ? Te1 N2 2.056(7) . ? N1 C1 1.335(12) . ? N2 C6 1.313(12) . ? N2 B1 1.648(13) . ? C1 C2 1.391(13) . ? C1 C6 1.461(13) . ? C2 C3 1.311(15) . ? C2 H2 0.9300 . ? C3 C4 1.426(16) . ? C3 H3 0.9300 . ? C4 C5 1.347(14) . ? C4 H4 0.9300 . ? C5 C6 1.436(13) . ? C5 H5 0.9300 . ? B1 C19 1.617(15) . ? B1 C7 1.619(14) . ? B1 C13 1.629(14) . ? C7 C8 1.396(13) . ? C7 C12 1.404(14) . ? C8 C9 1.362(14) . ? C8 H8 0.9300 . ? C9 C10 1.355(16) . ? C9 H9 0.9300 . ? C10 C11 1.385(16) . ? C10 H10 0.9300 . ? C11 C12 1.362(14) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.389(14) . ? C13 C18 1.400(13) . ? C14 C15 1.386(15) . ? C14 H14 0.9300 . ? C15 C16 1.419(17) . ? C15 H15 0.9300 . ? C16 C17 1.345(16) . ? C16 H16 0.9300 . ? C17 C18 1.378(14) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.397(13) . ? C19 C24 1.411(14) . ? C20 C21 1.385(14) . ? C20 H20 0.9300 . ? C21 C22 1.366(17) . ? C21 H21 0.9300 . ? C22 C23 1.376(17) . ? C22 H22 0.9300 . ? C23 C24 1.380(15) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 N3 1.299(13) . ? C25 C26 1.416(15) . ? C25 C30 1.473(15) . ? C26 C27 1.347(16) . ? C26 H26 0.9300 . ? C27 C28 1.410(17) . ? C27 H27 0.9300 . ? C28 C29 1.324(15) . ? C28 H28 0.9300 . ? C29 C30 1.438(14) . ? C29 H29 0.9300 . ? C30 N4 1.329(13) . ? C31 C36 1.366(15) . ? C31 C32 1.390(15) . ? C31 B2 1.616(15) . ? C32 C33 1.419(18) . ? C32 H32 0.9300 . ? C33 C34 1.37(2) . ? C33 H33 0.9300 . ? C34 C35 1.33(2) . ? C34 H34 0.9300 . ? C35 C36 1.371(16) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C38 1.373(14) . ? C37 C42 1.411(14) . ? C37 B2 1.609(15) . ? C38 C39 1.406(15) . ? C38 H38 0.9300 . ? C39 C40 1.353(17) . ? C39 H39 0.9300 . ? C40 C41 1.351(17) . ? C40 H40 0.9300 . ? C41 C42 1.388(15) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C48 1.386(15) . ? C43 C44 1.387(14) . ? C43 B2 1.626(15) . ? C44 C45 1.380(15) . ? C44 H44 0.9300 . ? C45 C46 1.388(18) . ? C45 H45 0.9300 . ? C46 C47 1.381(18) . ? C46 H46 0.9300 . ? C47 C48 1.379(16) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? B2 N4 1.616(14) . ? N3 Te2 1.998(9) . ? N4 Te2 2.048(8) . ? 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 Te1 N2 82.3(3) . . ? C1 N1 Te1 113.0(6) . . ? C6 N2 B1 130.8(8) . . ? C6 N2 Te1 111.1(6) . . ? B1 N2 Te1 118.1(6) . . ? N1 C1 C2 123.3(9) . . ? N1 C1 C6 116.6(8) . . ? C2 C1 C6 120.1(9) . . ? C3 C2 C1 120.9(11) . . ? C3 C2 H2 119.5 . . ? C1 C2 H2 119.5 . . ? C2 C3 C4 120.2(11) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 123.3(11) . . ? C5 C4 H4 118.3 . . ? C3 C4 H4 118.3 . . ? C4 C5 C6 117.8(10) . . ? C4 C5 H5 121.1 . . ? C6 C5 H5 121.1 . . ? N2 C6 C5 125.4(9) . . ? N2 C6 C1 117.0(8) . . ? C5 C6 C1 117.6(9) . . ? C19 B1 C7 109.9(7) . . ? C19 B1 C13 115.2(9) . . ? C7 B1 C13 112.4(8) . . ? C19 B1 N2 102.1(7) . . ? C7 B1 N2 108.6(8) . . ? C13 B1 N2 107.9(7) . . ? C8 C7 C12 115.8(9) . . ? C8 C7 B1 118.3(9) . . ? C12 C7 B1 125.8(9) . . ? C9 C8 C7 120.7(11) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C10 C9 C8 123.1(11) . . ? C10 C9 H9 118.4 . . ? C8 C9 H9 118.4 . . ? C9 C10 C11 117.6(11) . . ? C9 C10 H10 121.2 . . ? C11 C10 H10 121.2 . . ? C12 C11 C10 120.5(12) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? C11 C12 C7 122.3(10) . . ? C11 C12 H12 118.9 . . ? C7 C12 H12 118.9 . . ? C14 C13 C18 115.8(9) . . ? C14 C13 B1 122.3(9) . . ? C18 C13 B1 121.8(9) . . ? C15 C14 C13 122.9(11) . . ? C15 C14 H14 118.5 . . ? C13 C14 H14 118.5 . . ? C14 C15 C16 118.1(12) . . ? C14 C15 H15 121.0 . . ? C16 C15 H15 121.0 . . ? C17 C16 C15 120.3(11) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C18 120.2(11) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C17 C18 C13 122.7(11) . . ? C17 C18 H18 118.7 . . ? C13 C18 H18 118.7 . . ? C20 C19 C24 113.5(9) . . ? C20 C19 B1 121.3(9) . . ? C24 C19 B1 125.1(9) . . ? C21 C20 C19 123.9(11) . . ? C21 C20 H20 118.1 . . ? C19 C20 H20 118.1 . . ? C22 C21 C20 119.8(11) . . ? C22 C21 H21 120.1 . . ? C20 C21 H21 120.1 . . ? C21 C22 C23 119.2(11) . . ? C21 C22 H22 120.4 . . ? C23 C22 H22 120.4 . . ? C22 C23 C24 120.2(11) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C23 C24 C19 123.2(10) . . ? C23 C24 H24 118.4 . . ? C19 C24 H24 118.4 . . ? N3 C25 C26 124.0(11) . . ? N3 C25 C30 117.3(10) . . ? C26 C25 C30 118.7(11) . . ? C27 C26 C25 119.5(12) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C26 C27 C28 122.0(12) . . ? C26 C27 H27 119.0 . . ? C28 C27 H27 119.0 . . ? C29 C28 C27 122.1(12) . . ? C29 C28 H28 119.0 . . ? C27 C28 H28 119.0 . . ? C28 C29 C30 119.8(12) . . ? C28 C29 H29 120.1 . . ? C30 C29 H29 120.1 . . ? N4 C30 C29 125.2(10) . . ? N4 C30 C25 116.8(9) . . ? C29 C30 C25 117.9(11) . . ? C36 C31 C32 114.8(10) . . ? C36 C31 B2 118.9(10) . . ? C32 C31 B2 126.2(10) . . ? C31 C32 C33 120.9(13) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C34 C33 C32 119.3(14) . . ? C34 C33 H33 120.4 . . ? C32 C33 H33 120.4 . . ? C35 C34 C33 120.6(13) . . ? C35 C34 H34 119.7 . . ? C33 C34 H34 119.7 . . ? C34 C35 C36 119.3(14) . . ? C34 C35 H35 120.4 . . ? C36 C35 H35 120.4 . . ? C31 C36 C35 125.0(13) . . ? C31 C36 H36 117.5 . . ? C35 C36 H36 117.5 . . ? C38 C37 C42 114.9(10) . . ? C38 C37 B2 124.2(9) . . ? C42 C37 B2 120.9(10) . . ? C37 C38 C39 123.1(11) . . ? C37 C38 H38 118.5 . . ? C39 C38 H38 118.5 . . ? C40 C39 C38 119.6(12) . . ? C40 C39 H39 120.2 . . ? C38 C39 H39 120.2 . . ? C41 C40 C39 119.9(12) . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C42 120.8(12) . . ? C40 C41 H41 119.6 . . ? C42 C41 H41 119.6 . . ? C41 C42 C37 121.8(12) . . ? C41 C42 H42 119.1 . . ? C37 C42 H42 119.1 . . ? C48 C43 C44 114.6(10) . . ? C48 C43 B2 123.1(9) . . ? C44 C43 B2 122.1(9) . . ? C45 C44 C43 124.8(11) . . ? C45 C44 H44 117.6 . . ? C43 C44 H44 117.6 . . ? C44 C45 C46 119.0(12) . . ? C44 C45 H45 120.5 . . ? C46 C45 H45 120.5 . . ? C47 C46 C45 117.5(13) . . ? C47 C46 H46 121.3 . . ? C45 C46 H46 121.3 . . ? C48 C47 C46 122.2(13) . . ? C48 C47 H47 118.9 . . ? C46 C47 H47 118.9 . . ? C47 C48 C43 121.9(11) . . ? C47 C48 H48 119.1 . . ? C43 C48 H48 119.1 . . ? C37 B2 C31 112.6(9) . . ? C37 B2 N4 107.8(8) . . ? C31 B2 N4 108.7(8) . . ? C37 B2 C43 114.6(9) . . ? C31 B2 C43 109.8(8) . . ? N4 B2 C43 102.8(8) . . ? C25 N3 Te2 112.9(7) . . ? C30 N4 B2 130.3(8) . . ? C30 N4 Te2 110.4(6) . . ? B2 N4 Te2 119.2(6) . . ? N3 Te2 N4 82.5(3) . . ? _geom_special_details ; Short N1..N3 and Te1..Te2 contacts result from strong Te..N secondary bonding interactions, see Cozzolino, A.F.; et al., J. Am. Chem. Soc., 2005, 40, 4966-4971 and Cozzolino, A.F.; et al. Cryst. Growth Des., 2006, 6, 181-186 ; _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.47 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.187 _refine_diff_density_min -1.034 _refine_diff_density_rms 0.154 #===END # start Validation Reply Form _vrf_REFLT03_2 ; PROBLEM: Reflection count > 15% excess reflns - sys abs data present? RESPONSE: The use of an unmerged hklf5 file to treat the multiple crystal leads to an apparently large number of independent reflections ; _vrf_PLAT021_2 ; PROBLEM: Ratio Unique / Expected Reflections too High ... 7.23 RESPONSE: As above, the unmerged data (HKLF5) results in an apparently large number of unique reflections ; _vrf_GOODF01_2 ; PROBLEM: The least squares goodness of fit parameter lies outside the range 0.60 <> 4.00, Goodness of fit given = 0.564 RESPONSE: The calculation of the Goodness of fit incorporates the number of independent reflections which is erronously high due to the use of unmerged data ; _vrf_PLAT026_2 ; PROBLEM: Ratio Observed / Unique Reflections too Low .... 36 Perc. RESPONSE: The number of unique relections is erronously high as the data that is used for refinement is unmerged (HKLF5) ; _vrf_PLAT230_2 ; PROBLEM: Hirshfeld Test Diff for Te1 -- N1 .. 12.96 su Hirshfeld Test Diff for C41 -- C42 .. 7.31 su RESPONSE: Some less than ideal thermal parameters result from the multiple crystal ('twinning'), the atoms in questions have been checked to ensure that they make chemical sense and are not candidates for substitutional disorder ; _vrf_PLAT432_3 ; PROBLEM: Short Inter X...Y Contact Te1 .. N3 .. 2.59 Ang. RESPONSE: The Te and N atoms are involved in strong secondary bonding interactions. ; _vrf_PLAT430_3 ; PROBLEM: Short Inter D...A Contact N1 .. N3 .. 2.66 Ang. RESPONSE: The strong Te-N secondary bonding interactions bring the two N atoms to close proximity. ; # end Validation Reply Form