data_1100776 _chemical_name_common J*N(Me)Tl _chemical_formula_moiety 'C51.50 H60 N2 O0.50 Tl2' _chemical_formula_sum 'C51.50 H60 N2 O0.50 Tl2' _chemical_formula_weight 1123.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Tl' 'Tl' -2.8358 9.6688 '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_space_group_name_Hall '-P 2ybc' 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 14.0469(8) _cell_length_b 23.9451(13) _cell_length_c 14.2106(8) _cell_angle_alpha 90.00 _cell_angle_beta 110.8800(10) _cell_angle_gamma 90.00 _cell_volume 4465.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 13010 _cell_measurement_theta_min 2.301 _cell_measurement_theta_max 31.354 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.671 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2196 _exptl_absorpt_coefficient_mu 7.245 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1386 _exptl_absorpt_correction_T_max 0.3182 _exptl_absorpt_process_details 'SADABS 2.10 (Sheldrick, 2003) ' _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000' _diffrn_measurement_method '\w and \f' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number '50 frames remeasured' _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57024 _diffrn_reflns_av_R_equivalents 0.0523 _diffrn_reflns_av_sigmaI/netI 0.0458 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 30.00 _reflns_number_total 13010 _reflns_number_gt 9882 _reflns_threshold_expression >2sigma(I) _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^)+(0.0344P)^2^+0.7610P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef 0.00001 _refine_ls_number_reflns 13010 _refine_ls_number_parameters 528 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0566 _refine_ls_R_factor_gt 0.0301 _refine_ls_wR_factor_ref 0.0728 _refine_ls_wR_factor_gt 0.0663 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.005 _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 Tl1 Tl 0.141281(11) 0.722416(6) 0.517335(10) 0.01816(4) Uani 1 1 d . . . Tl2 Tl 0.680816(12) 0.793696(6) 0.103287(11) 0.01983(4) Uani 1 1 d . . . N1 N 0.0693(3) 0.78415(12) 0.3822(2) 0.0174(6) Uani 1 1 d . . . C1 C 0.0378(3) 0.77764(14) 0.2807(3) 0.0142(7) Uani 1 1 d . . . N2 N 0.6017(2) 0.72351(12) 0.1687(2) 0.0158(6) Uani 1 1 d . . . C2 C 0.0212(3) 0.82232(14) 0.2084(3) 0.0154(7) Uani 1 1 d . . . C3 C -0.0318(3) 0.81090(16) 0.1062(3) 0.0187(7) Uani 1 1 d . . . H3 H -0.0484 0.8411 0.0597 0.022 Uiso 1 1 calc R . . C4 C -0.0610(3) 0.75731(17) 0.0702(3) 0.0218(8) Uani 1 1 d . . . H4 H -0.0997 0.7511 0.0011 0.026 Uiso 1 1 calc R . . C5 C -0.0320(3) 0.71280(15) 0.1380(3) 0.0196(8) Uani 1 1 d . . . H5 H -0.0464 0.6756 0.1140 0.024 Uiso 1 1 calc R . . C6 C 0.0176(3) 0.72250(14) 0.2399(3) 0.0140(7) Uani 1 1 d . . . C7 C 0.0672(3) 0.87958(15) 0.2352(3) 0.0167(7) Uani 1 1 d . . . C8 C 0.1737(3) 0.88565(15) 0.2793(3) 0.0166(7) Uani 1 1 d . . . C9 C 0.2152(3) 0.93886(16) 0.3042(3) 0.0212(8) Uani 1 1 d . . . H9 H 0.2872 0.9427 0.3327 0.025 Uiso 1 1 calc R . . C10 C 0.1557(3) 0.98626(15) 0.2892(3) 0.0219(8) Uani 1 1 d . . . C11 C 0.0507(3) 0.97977(15) 0.2443(3) 0.0208(8) Uani 1 1 d . . . H11 H 0.0085 1.0120 0.2318 0.025 Uiso 1 1 calc R . . C12 C 0.0054(3) 0.92745(15) 0.2170(3) 0.0187(7) Uani 1 1 d . . . CNT1 C 0.07480(12) 0.62731(6) 0.37474(11) 0.000 Uiso 0.00 1 d P . . C13 C 0.0474(3) 0.67339(14) 0.3091(3) 0.0149(7) Uani 1 1 d . . . C14 C 0.1436(3) 0.64827(15) 0.3319(3) 0.0189(7) Uani 1 1 d . . . C15 C 0.1698(3) 0.60303(15) 0.3990(3) 0.0204(8) Uani 1 1 d . . . H15 H 0.2351 0.5864 0.4152 0.024 Uiso 1 1 calc R . . C16 C 0.1029(3) 0.58200(15) 0.4422(3) 0.0207(8) Uani 1 1 d . . . C17 C 0.0072(3) 0.60587(15) 0.4157(3) 0.0199(8) Uani 1 1 d . . . H17 H -0.0400 0.5908 0.4429 0.024 Uiso 1 1 calc R . . C18 C -0.0221(3) 0.65128(14) 0.3506(3) 0.0159(7) Uani 1 1 d . . . C19 C 0.2442(3) 0.83613(15) 0.3019(3) 0.0188(8) Uani 1 1 d . . . H19A H 0.3143 0.8490 0.3168 0.028 Uiso 1 1 calc R . . H19B H 0.2244 0.8112 0.2435 0.028 Uiso 1 1 calc R . . H19C H 0.2398 0.8160 0.3603 0.028 Uiso 1 1 calc R . . C20 C 0.2022(4) 1.04350(17) 0.3190(3) 0.0315(10) Uani 1 1 d . . . H20A H 0.2741 1.0396 0.3617 0.047 Uiso 1 1 calc R . . H20B H 0.1657 1.0633 0.3561 0.047 Uiso 1 1 calc R . . H20C H 0.1970 1.0647 0.2583 0.047 Uiso 1 1 calc R . . C21 C -0.1090(3) 0.92339(16) 0.1730(3) 0.0246(9) Uani 1 1 d . . . H21A H -0.1389 0.9593 0.1807 0.037 Uiso 1 1 calc R . . H21B H -0.1321 0.8943 0.2084 0.037 Uiso 1 1 calc R . . H21C H -0.1304 0.9139 0.1014 0.037 Uiso 1 1 calc R . . C22 C 0.2188(3) 0.66950(18) 0.2862(3) 0.0292(9) Uani 1 1 d . . . H22A H 0.2433 0.7065 0.3136 0.044 Uiso 1 1 calc R . . H22B H 0.1853 0.6721 0.2129 0.044 Uiso 1 1 calc R . . H22C H 0.2765 0.6437 0.3024 0.044 Uiso 1 1 calc R . . C23 C 0.1347(4) 0.53435(17) 0.5171(3) 0.0308(10) Uani 1 1 d . . . H23A H 0.1261 0.5456 0.5800 0.046 Uiso 1 1 calc R . . H23B H 0.2063 0.5251 0.5307 0.046 Uiso 1 1 calc R . . H23C H 0.0921 0.5016 0.4892 0.046 Uiso 1 1 calc R . . C24 C -0.1259(3) 0.67812(15) 0.3241(3) 0.0198(8) Uani 1 1 d . . . H24A H -0.1667 0.6702 0.2535 0.030 Uiso 1 1 calc R . . H24B H -0.1179 0.7186 0.3340 0.030 Uiso 1 1 calc R . . H24C H -0.1603 0.6629 0.3675 0.030 Uiso 1 1 calc R . . C25 C 0.0618(3) 0.83868(15) 0.4236(3) 0.0206(8) Uani 1 1 d . . . H25A H 0.1187 0.8621 0.4229 0.031 Uiso 1 1 calc R . . H25B H 0.0644 0.8344 0.4931 0.031 Uiso 1 1 calc R . . H25C H -0.0027 0.8563 0.3829 0.031 Uiso 1 1 calc R . . C26 C 0.5620(3) 0.72409(14) 0.2430(3) 0.0130(6) Uani 1 1 d . . . C27 C 0.5530(3) 0.77759(14) 0.2861(3) 0.0132(7) Uani 1 1 d . . . C28 C 0.5197(3) 0.78234(14) 0.3663(3) 0.0167(7) Uani 1 1 d . . . H28 H 0.5162 0.8183 0.3932 0.020 Uiso 1 1 calc R . . C29 C 0.4913(3) 0.73601(15) 0.4087(3) 0.0188(7) Uani 1 1 d . . . H29 H 0.4710 0.7395 0.4655 0.023 Uiso 1 1 calc R . . C30 C 0.4936(3) 0.68412(15) 0.3651(3) 0.0163(7) Uani 1 1 d . . . H30 H 0.4726 0.6522 0.3924 0.020 Uiso 1 1 calc R . . C31 C 0.5249(3) 0.67674(14) 0.2840(3) 0.0147(7) Uani 1 1 d . . . CNT2 C 0.59595(12) 0.88314(6) 0.20822(11) 0.000 Uiso 0.00 1 d P . . C32 C 0.5784(3) 0.83049(14) 0.2438(3) 0.0146(7) Uiso 1 1 d . . . C33 C 0.6695(3) 0.85890(14) 0.2921(3) 0.0157(7) Uiso 1 1 d . . . C34 C 0.6857(3) 0.91127(15) 0.2576(3) 0.0187(7) Uiso 1 1 d . . . H34 H 0.7475 0.9305 0.2922 0.022 Uiso 1 1 calc R . . C35 C 0.6133(3) 0.93613(15) 0.1735(3) 0.0189(8) Uani 1 1 d . . . C36 C 0.5243(3) 0.90675(15) 0.1243(3) 0.0181(7) Uani 1 1 d . . . H36 H 0.4753 0.9224 0.0655 0.022 Uiso 1 1 calc R . . C37 C 0.5045(3) 0.85534(14) 0.1580(3) 0.0165(7) Uani 1 1 d . . . C38 C 0.5097(3) 0.61936(14) 0.2382(3) 0.0150(7) Uani 1 1 d . . . C39 C 0.5718(3) 0.57493(15) 0.2871(3) 0.0177(7) Uani 1 1 d . . . C40 C 0.5558(3) 0.52199(15) 0.2427(3) 0.0227(8) Uani 1 1 d . . . H40 H 0.5997 0.4922 0.2757 0.027 Uiso 1 1 calc R . . C41 C 0.4775(3) 0.51170(15) 0.1519(3) 0.0243(9) Uani 1 1 d . . . C42 C 0.4136(3) 0.55602(16) 0.1059(3) 0.0203(8) Uani 1 1 d . . . H42 H 0.3584 0.5496 0.0446 0.024 Uiso 1 1 calc R . . C43 C 0.4285(3) 0.60948(15) 0.1472(3) 0.0169(7) Uani 1 1 d . . . C44 C 0.7505(3) 0.83398(17) 0.3847(3) 0.0245(8) Uani 1 1 d . . . H44A H 0.8170 0.8501 0.3926 0.037 Uiso 1 1 calc R . . H44B H 0.7528 0.7934 0.3766 0.037 Uiso 1 1 calc R . . H44C H 0.7338 0.8424 0.4445 0.037 Uiso 1 1 calc R . . C45 C 0.6305(3) 0.99380(15) 0.1383(3) 0.0250(9) Uani 1 1 d . . . H45A H 0.6209 0.9924 0.0666 0.037 Uiso 1 1 calc R . . H45B H 0.7000 1.0061 0.1770 0.037 Uiso 1 1 calc R . . H45C H 0.5817 1.0201 0.1487 0.037 Uiso 1 1 calc R . . C46 C 0.4026(3) 0.82737(15) 0.1070(3) 0.0191(8) Uani 1 1 d . . . H46A H 0.3592 0.8336 0.1468 0.029 Uiso 1 1 calc R . . H46B H 0.4128 0.7872 0.1017 0.029 Uiso 1 1 calc R . . H46C H 0.3698 0.8432 0.0395 0.029 Uiso 1 1 calc R . . C47 C 0.6588(3) 0.58387(17) 0.3862(3) 0.0267(9) Uani 1 1 d . . . H47A H 0.6876 0.6212 0.3871 0.040 Uiso 1 1 calc R . . H47B H 0.7117 0.5557 0.3938 0.040 Uiso 1 1 calc R . . H47C H 0.6334 0.5804 0.4419 0.040 Uiso 1 1 calc R . . C48 C 0.4655(4) 0.45471(17) 0.1042(3) 0.0313(10) Uani 1 1 d . . . H48A H 0.3929 0.4463 0.0709 0.047 Uiso 1 1 calc R . . H48B H 0.4968 0.4266 0.1563 0.047 Uiso 1 1 calc R . . H48C H 0.4991 0.4541 0.0545 0.047 Uiso 1 1 calc R . . C49 C 0.3589(3) 0.65634(16) 0.0927(3) 0.0233(8) Uani 1 1 d . . . H49A H 0.3381 0.6779 0.1408 0.035 Uiso 1 1 calc R . . H49B H 0.2984 0.6408 0.0406 0.035 Uiso 1 1 calc R . . H49C H 0.3950 0.6808 0.0613 0.035 Uiso 1 1 calc R . . C50 C 0.6231(3) 0.67041(15) 0.1279(3) 0.0187(8) Uani 1 1 d . . . H50A H 0.6537 0.6440 0.1832 0.028 Uiso 1 1 calc R . . H50B H 0.6704 0.6771 0.0924 0.028 Uiso 1 1 calc R . . H50C H 0.5594 0.6548 0.0809 0.028 Uiso 1 1 calc R . . C61 C 0.8674(8) 0.4841(6) -0.0419(11) 0.077(5) Uani 0.50 1 d P . . H61A H 0.8826 0.4624 -0.0933 0.115 Uiso 0.50 1 calc PR . . H61B H 0.8023 0.5036 -0.0728 0.115 Uiso 0.50 1 calc PR . . H61C H 0.8631 0.4590 0.0109 0.115 Uiso 0.50 1 calc PR . . O62 O 0.9529(6) 0.5273(3) 0.0049(6) 0.0463(18) Uani 0.50 1 d P . . C63 C 1.0481(10) 0.5037(5) 0.0466(8) 0.049(3) Uani 0.50 1 d P . . H63A H 1.0706 0.4909 -0.0084 0.059 Uiso 0.50 1 calc PR . . H63B H 1.0433 0.4705 0.0861 0.059 Uiso 0.50 1 calc PR . . C64 C 1.1319(5) 0.5448(3) 0.1176(5) 0.0121(13) Uani 0.50 1 d P . . H64A H 1.1259 0.5814 0.0850 0.018 Uiso 0.50 1 calc PR . . H64B H 1.1999 0.5294 0.1298 0.018 Uiso 0.50 1 calc PR . . H64C H 1.1215 0.5490 0.1819 0.018 Uiso 0.50 1 calc PR . . 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 Tl1 0.01788(7) 0.01880(7) 0.01529(7) 0.00021(5) 0.00284(5) 0.00111(5) Tl2 0.02150(8) 0.01785(7) 0.02547(8) 0.00078(5) 0.01491(6) -0.00248(5) N1 0.0222(17) 0.0162(15) 0.0139(15) -0.0008(11) 0.0065(13) -0.0002(12) C1 0.0114(17) 0.0168(17) 0.0149(17) -0.0016(13) 0.0054(14) -0.0010(13) N2 0.0189(16) 0.0150(14) 0.0161(15) -0.0002(12) 0.0093(13) 0.0008(12) C2 0.0136(18) 0.0164(17) 0.0179(17) 0.0021(13) 0.0078(15) 0.0010(13) C3 0.0131(18) 0.0250(19) 0.0172(18) 0.0051(15) 0.0043(15) -0.0027(14) C4 0.022(2) 0.028(2) 0.0131(17) -0.0001(15) 0.0030(16) -0.0049(16) C5 0.0167(19) 0.0218(19) 0.0209(19) -0.0040(15) 0.0073(16) -0.0078(14) C6 0.0124(17) 0.0149(16) 0.0150(16) -0.0003(13) 0.0053(14) -0.0022(13) C7 0.0183(19) 0.0186(18) 0.0139(17) 0.0013(13) 0.0065(15) -0.0014(14) C8 0.0156(18) 0.0206(18) 0.0136(17) 0.0015(13) 0.0054(15) -0.0016(14) C9 0.018(2) 0.026(2) 0.0181(18) 0.0000(15) 0.0042(16) -0.0049(15) C10 0.027(2) 0.0172(18) 0.0196(19) -0.0017(14) 0.0063(17) -0.0073(15) C11 0.025(2) 0.0146(17) 0.024(2) 0.0020(14) 0.0099(17) -0.0003(15) C12 0.019(2) 0.0197(18) 0.0178(18) 0.0023(14) 0.0071(16) -0.0002(15) C13 0.0177(18) 0.0124(16) 0.0130(16) -0.0022(13) 0.0035(14) 0.0003(13) C14 0.020(2) 0.0159(17) 0.0207(18) -0.0061(14) 0.0063(16) -0.0023(14) C15 0.020(2) 0.0169(18) 0.0223(19) -0.0018(14) 0.0046(16) 0.0048(15) C16 0.024(2) 0.0178(18) 0.0190(18) -0.0032(14) 0.0066(17) 0.0013(15) C17 0.026(2) 0.0132(17) 0.0207(19) -0.0022(14) 0.0085(17) -0.0031(15) C18 0.0160(18) 0.0129(16) 0.0176(17) -0.0054(13) 0.0046(15) -0.0042(13) C19 0.0122(18) 0.0241(19) 0.0194(18) -0.0041(15) 0.0046(15) -0.0019(14) C20 0.034(3) 0.019(2) 0.038(3) -0.0015(18) 0.009(2) -0.0048(18) C21 0.017(2) 0.0211(19) 0.037(2) 0.0043(17) 0.0116(18) 0.0011(15) C22 0.024(2) 0.029(2) 0.038(2) 0.0020(18) 0.016(2) 0.0023(17) C23 0.043(3) 0.020(2) 0.031(2) 0.0065(17) 0.014(2) 0.0087(18) C24 0.0170(19) 0.0202(19) 0.0231(19) -0.0006(15) 0.0083(16) -0.0023(15) C25 0.028(2) 0.0162(18) 0.0189(18) 0.0007(14) 0.0099(17) -0.0019(15) C26 0.0111(16) 0.0140(16) 0.0123(16) 0.0018(13) 0.0023(13) 0.0023(13) C27 0.0141(17) 0.0109(15) 0.0138(16) 0.0021(12) 0.0040(14) -0.0003(13) C28 0.0189(19) 0.0143(17) 0.0183(17) -0.0008(13) 0.0085(15) 0.0025(14) C29 0.022(2) 0.0207(18) 0.0170(18) 0.0023(14) 0.0106(16) 0.0018(15) C30 0.0153(18) 0.0194(17) 0.0147(17) 0.0060(14) 0.0059(15) -0.0012(14) C31 0.0127(17) 0.0149(17) 0.0144(16) 0.0022(13) 0.0021(14) 0.0010(13) C35 0.020(2) 0.0148(17) 0.026(2) 0.0009(14) 0.0142(17) -0.0002(14) C36 0.022(2) 0.0185(18) 0.0167(17) 0.0039(14) 0.0101(16) 0.0062(15) C37 0.0171(19) 0.0156(17) 0.0190(18) -0.0013(14) 0.0090(15) 0.0010(14) C38 0.0173(18) 0.0116(16) 0.0183(17) 0.0040(13) 0.0090(15) -0.0021(13) C39 0.021(2) 0.0160(17) 0.0178(18) 0.0060(14) 0.0094(16) 0.0017(14) C40 0.030(2) 0.0166(18) 0.027(2) 0.0047(15) 0.0162(18) -0.0003(16) C41 0.036(2) 0.0169(18) 0.030(2) -0.0070(16) 0.024(2) -0.0103(16) C42 0.021(2) 0.024(2) 0.0181(18) -0.0032(15) 0.0093(16) -0.0084(15) C43 0.0159(19) 0.0202(18) 0.0145(17) 0.0011(14) 0.0053(15) -0.0035(14) C44 0.016(2) 0.029(2) 0.025(2) 0.0042(16) 0.0039(17) -0.0003(16) C45 0.028(2) 0.0166(18) 0.035(2) 0.0056(16) 0.0169(19) 0.0008(16) C46 0.0174(19) 0.0210(18) 0.0175(18) 0.0013(14) 0.0046(15) 0.0002(14) C47 0.030(2) 0.023(2) 0.024(2) 0.0046(16) 0.0053(18) 0.0045(17) C48 0.048(3) 0.020(2) 0.037(2) -0.0080(17) 0.028(2) -0.0106(19) C49 0.016(2) 0.029(2) 0.0207(19) 0.0006(16) 0.0014(16) -0.0030(16) C50 0.0180(19) 0.0188(18) 0.0239(19) 0.0000(14) 0.0129(16) -0.0036(14) C61 0.026(6) 0.093(10) 0.099(10) 0.092(9) 0.009(6) 0.001(6) O62 0.048(5) 0.035(4) 0.057(5) 0.023(4) 0.021(4) 0.001(3) C63 0.076(10) 0.035(6) 0.038(6) 0.011(5) 0.022(6) 0.016(6) C64 0.020(4) 0.009(3) 0.010(3) 0.009(2) 0.009(3) 0.006(3)