#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/31/75/4317524.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_4317524 loop_ _publ_author_name 'Perumal Sekar' 'Frederick P. Arnold' 'James A. Ibers' _publ_section_title ; Synthesis, Structure, and Theoretical Study of the Nonclassical [CuTe7]3- Anion ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 577 _journal_page_last 581 _journal_volume 41 _journal_year 2002 _chemical_formula_sum 'C56 H60 Cu N P2 Te7' _chemical_formula_weight 1765.73 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 86.32(3) _cell_angle_beta 80.17(3) _cell_angle_gamma 75.63(3) _cell_formula_units_Z 2 _cell_length_a 8.9507(18) _cell_length_b 14.714(3) _cell_length_c 23.277(5) _cell_measurement_temperature 153(2) _cell_volume 2925.3(11) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 153(2) _diffrn_measured_fraction_theta_full 0.902 _diffrn_measured_fraction_theta_max 0.902 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0478 _diffrn_reflns_av_sigmaI/netI 0.0648 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 34755 _diffrn_reflns_theta_full 28.76 _diffrn_reflns_theta_max 28.76 _diffrn_reflns_theta_min 1.43 _exptl_absorpt_coefficient_mu 3.885 _exptl_crystal_density_diffrn 2.005 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1652 _refine_diff_density_max 1.382 _refine_diff_density_min -0.747 _refine_diff_density_rms 0.181 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.978 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 604 _refine_ls_number_reflns 13696 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.978 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0401 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; calc [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] where P = 1.00000Fo^2^ + 0.00000Fc^2^ ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0775 _refine_ls_wR_factor_ref 0.0907 _reflns_number_gt 9425 _reflns_number_total 13696 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic011092b.cif _[local]_cod_data_source_block cute7 _cod_original_cell_volume 2925.3(10) _cod_database_code 4317524 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 Cu Cu 0.49154(7) 0.70841(5) 0.27379(3) 0.02409(15) Uani 1 1 d . . . Te1 Te 0.41011(4) 0.79221(3) 0.369222(15) 0.02642(9) Uani 1 1 d . . . Te2 Te 0.26976(5) 0.97213(3) 0.334712(17) 0.03355(10) Uani 1 1 d . . . Te3 Te 0.42569(4) 0.98854(3) 0.225129(16) 0.02749(9) Uani 1 1 d . . . Te4 Te 0.50658(4) 0.78161(2) 0.172159(15) 0.02343(9) Uani 1 1 d . . . Te5 Te 0.56248(4) 0.60851(3) 0.110720(16) 0.02864(9) Uani 1 1 d . . . Te6 Te 0.73904(4) 0.48549(3) 0.179713(17) 0.02968(10) Uani 1 1 d . . . Te7 Te 0.56521(5) 0.53351(3) 0.286636(17) 0.03493(10) Uani 1 1 d . . . P1 P 0.70545(15) 0.21090(9) 0.06386(6) 0.0192(3) Uani 1 1 d . . . P2 P 0.32627(15) 0.29706(9) 0.42934(6) 0.0189(3) Uani 1 1 d . . . N1 N 0.9693(5) 0.7765(3) 0.25335(18) 0.0202(9) Uani 1 1 d . . . C1 C 0.7055(6) 0.1085(3) 0.0262(2) 0.0195(11) Uani 1 1 d . . . C2 C 0.7001(6) 0.0245(3) 0.0566(2) 0.0223(11) Uani 1 1 d . . . H2A H 0.7001 0.0206 0.0975 0.027 Uiso 1 1 calc R . . C3 C 0.6948(6) -0.0536(4) 0.0273(3) 0.0273(13) Uani 1 1 d . . . H3A H 0.6881 -0.1104 0.0482 0.033 Uiso 1 1 calc R . . C4 C 0.6993(6) -0.0480(4) -0.0325(2) 0.0284(13) Uani 1 1 d . . . H4A H 0.6992 -0.1021 -0.0527 0.034 Uiso 1 1 calc R . . C5 C 0.7037(6) 0.0351(4) -0.0635(2) 0.0256(12) Uani 1 1 d . . . H5A H 0.7050 0.0383 -0.1044 0.031 Uiso 1 1 calc R . . C6 C 0.7062(6) 0.1137(4) -0.0341(2) 0.0233(12) Uani 1 1 d . . . H6A H 0.7085 0.1711 -0.0549 0.028 Uiso 1 1 calc R . . C7 C 0.5088(6) 0.2771(4) 0.0864(2) 0.0205(11) Uani 1 1 d . . . C8 C 0.4757(6) 0.3343(4) 0.1338(2) 0.0249(12) Uani 1 1 d . . . H8A H 0.5559 0.3368 0.1553 0.030 Uiso 1 1 calc R . . C9 C 0.3261(7) 0.3880(4) 0.1501(3) 0.0330(14) Uani 1 1 d . . . H9A H 0.3045 0.4287 0.1822 0.040 Uiso 1 1 calc R . . C10 C 0.2086(6) 0.3834(4) 0.1209(3) 0.0332(14) Uani 1 1 d . . . H10A H 0.1053 0.4190 0.1334 0.040 Uiso 1 1 calc R . . C11 C 0.2405(7) 0.3263(4) 0.0725(3) 0.0345(14) Uani 1 1 d . . . H11A H 0.1591 0.3236 0.0518 0.041 Uiso 1 1 calc R . . C12 C 0.3916(6) 0.2733(4) 0.0547(2) 0.0271(13) Uani 1 1 d . . . H12A H 0.4147 0.2350 0.0215 0.032 Uiso 1 1 calc R . . C13 C 0.7969(6) 0.1770(3) 0.1274(2) 0.0204(11) Uani 1 1 d . . . C14 C 0.7123(6) 0.1499(4) 0.1783(2) 0.0236(12) Uani 1 1 d . . . H14A H 0.6042 0.1529 0.1805 0.028 Uiso 1 1 calc R . . C15 C 0.7864(7) 0.1184(4) 0.2261(2) 0.0341(14) Uani 1 1 d . . . H15A H 0.7289 0.1000 0.2612 0.041 Uiso 1 1 calc R . . C16 C 0.9431(7) 0.1138(4) 0.2228(2) 0.0318(14) Uani 1 1 d . . . H16A H 0.9938 0.0912 0.2554 0.038 Uiso 1 1 calc R . . C17 C 1.0264(6) 0.1417(4) 0.1725(3) 0.0315(14) Uani 1 1 d . . . H17A H 1.1342 0.1391 0.1709 0.038 Uiso 1 1 calc R . . C18 C 0.9557(6) 0.1736(4) 0.1242(2) 0.0267(12) Uani 1 1 d . . . H18A H 1.0138 0.1929 0.0896 0.032 Uiso 1 1 calc R . . C19 C 0.8124(6) 0.2826(4) 0.0162(2) 0.0215(11) Uani 1 1 d . . . C20 C 0.7579(6) 0.3799(4) 0.0186(2) 0.0259(12) Uani 1 1 d . . . H20A H 0.6615 0.4073 0.0422 0.031 Uiso 1 1 calc R . . C21 C 0.8461(7) 0.4359(4) -0.0138(2) 0.0319(14) Uani 1 1 d . . . H21A H 0.8101 0.5023 -0.0124 0.038 Uiso 1 1 calc R . . C22 C 0.9856(7) 0.3964(4) -0.0480(2) 0.0324(14) Uani 1 1 d . . . H22A H 1.0459 0.4355 -0.0698 0.039 Uiso 1 1 calc R . . C23 C 1.0387(6) 0.2991(4) -0.0510(2) 0.0273(13) Uani 1 1 d . . . H23A H 1.1344 0.2719 -0.0750 0.033 Uiso 1 1 calc R . . C24 C 0.9515(6) 0.2425(4) -0.0188(2) 0.0234(12) Uani 1 1 d . . . H24A H 0.9871 0.1762 -0.0206 0.028 Uiso 1 1 calc R . . C25 C 0.5329(6) 0.2546(3) 0.4091(2) 0.0217(11) Uani 1 1 d . . . C26 C 0.6220(6) 0.2080(4) 0.4507(2) 0.0267(12) Uani 1 1 d . . . H26A H 0.5720 0.1936 0.4883 0.032 Uiso 1 1 calc R . . C27 C 0.7821(7) 0.1829(4) 0.4370(3) 0.0389(15) Uani 1 1 d . . . H27A H 0.8425 0.1499 0.4650 0.047 Uiso 1 1 calc R . . C28 C 0.8557(6) 0.2054(4) 0.3826(3) 0.0378(16) Uani 1 1 d . . . H28A H 0.9664 0.1879 0.3733 0.045 Uiso 1 1 calc R . . C29 C 0.7679(7) 0.2534(4) 0.3420(3) 0.0349(14) Uani 1 1 d . . . H29A H 0.8185 0.2694 0.3048 0.042 Uiso 1 1 calc R . . C30 C 0.6075(6) 0.2781(4) 0.3550(2) 0.0269(12) Uani 1 1 d . . . H30A H 0.5477 0.3114 0.3269 0.032 Uiso 1 1 calc R . . C31 C 0.2478(6) 0.2087(4) 0.4731(2) 0.0225(11) Uani 1 1 d . . . C32 C 0.1030(6) 0.2363(4) 0.5092(2) 0.0268(12) Uani 1 1 d . . . H32A H 0.0510 0.3008 0.5127 0.032 Uiso 1 1 calc R . . C33 C 0.0362(7) 0.1684(4) 0.5399(2) 0.0328(14) Uani 1 1 d . . . H33A H -0.0609 0.1865 0.5651 0.039 Uiso 1 1 calc R . . C34 C 0.1096(7) 0.0756(4) 0.5339(2) 0.0324(14) Uani 1 1 d . . . H34A H 0.0648 0.0296 0.5559 0.039 Uiso 1 1 calc R . . C35 C 0.2488(7) 0.0482(4) 0.4960(3) 0.0339(14) Uani 1 1 d . . . H35A H 0.2959 -0.0167 0.4904 0.041 Uiso 1 1 calc R . . C36 C 0.3197(6) 0.1146(4) 0.4662(2) 0.0291(13) Uani 1 1 d . . . H36A H 0.4171 0.0958 0.4412 0.035 Uiso 1 1 calc R . . C37 C 0.2948(6) 0.4011(4) 0.4702(2) 0.0204(11) Uani 1 1 d . . . C38 C 0.2886(6) 0.3933(4) 0.5306(2) 0.0267(12) Uani 1 1 d . . . H38A H 0.2881 0.3349 0.5505 0.032 Uiso 1 1 calc R . . C39 C 0.2833(6) 0.4729(4) 0.5614(2) 0.0301(13) Uani 1 1 d . . . H39A H 0.2793 0.4684 0.6025 0.036 Uiso 1 1 calc R . . C40 C 0.2837(7) 0.5568(4) 0.5331(3) 0.0342(14) Uani 1 1 d . . . H40A H 0.2775 0.6105 0.5548 0.041 Uiso 1 1 calc R . . C41 C 0.2932(6) 0.5644(4) 0.4730(3) 0.0313(14) Uani 1 1 d . . . H41A H 0.2944 0.6231 0.4537 0.038 Uiso 1 1 calc R . . C42 C 0.3009(6) 0.4868(4) 0.4410(3) 0.0276(13) Uani 1 1 d . . . H42A H 0.3102 0.4915 0.3997 0.033 Uiso 1 1 calc R . . C43 C 0.2348(6) 0.3185(4) 0.3656(2) 0.0206(11) Uani 1 1 d . . . C44 C 0.2802(6) 0.2512(4) 0.3221(2) 0.0237(12) Uani 1 1 d . . . H44A H 0.3643 0.1981 0.3252 0.028 Uiso 1 1 calc R . . C45 C 0.2030(6) 0.2619(4) 0.2750(2) 0.0269(12) Uani 1 1 d . . . H45A H 0.2348 0.2165 0.2453 0.032 Uiso 1 1 calc R . . C46 C 0.0794(7) 0.3385(4) 0.2705(2) 0.0317(14) Uani 1 1 d . . . H46A H 0.0277 0.3458 0.2375 0.038 Uiso 1 1 calc R . . C47 C 0.0307(6) 0.4043(4) 0.3135(2) 0.0293(13) Uani 1 1 d . . . H47A H -0.0551 0.4564 0.3103 0.035 Uiso 1 1 calc R . . C48 C 0.1067(6) 0.3948(4) 0.3617(2) 0.0265(12) Uani 1 1 d . . . H48A H 0.0722 0.4395 0.3918 0.032 Uiso 1 1 calc R . . C49 C 1.0790(6) 0.7436(4) 0.2968(3) 0.0325(14) Uani 1 1 d . . . H49A H 1.0802 0.7983 0.3193 0.039 Uiso 1 1 calc R . . H49B H 1.1857 0.7201 0.2752 0.039 Uiso 1 1 calc R . . C50 C 1.0402(8) 0.6678(4) 0.3392(3) 0.0448(17) Uani 1 1 d . . . H50A H 1.1177 0.6510 0.3656 0.067 Uiso 1 1 calc R . . H50B H 1.0416 0.6124 0.3177 0.067 Uiso 1 1 calc R . . H50C H 0.9361 0.6908 0.3620 0.067 Uiso 1 1 calc R . . C51 C 1.0353(6) 0.8482(4) 0.2138(2) 0.0291(13) Uani 1 1 d . . . H51A H 1.0396 0.9003 0.2380 0.035 Uiso 1 1 calc R . . H51B H 1.1438 0.8183 0.1962 0.035 Uiso 1 1 calc R . . C52 C 0.9440(8) 0.8887(4) 0.1656(2) 0.0402(16) Uani 1 1 d . . . H52A H 0.9936 0.9345 0.1425 0.060 Uiso 1 1 calc R . . H52B H 0.8368 0.9198 0.1824 0.060 Uiso 1 1 calc R . . H52C H 0.9422 0.8382 0.1404 0.060 Uiso 1 1 calc R . . C53 C 0.8052(6) 0.8189(4) 0.2826(3) 0.0304(13) Uani 1 1 d . . . H53A H 0.7637 0.7690 0.3055 0.037 Uiso 1 1 calc R . . H53B H 0.7394 0.8417 0.2520 0.037 Uiso 1 1 calc R . . C54 C 0.7887(7) 0.8996(4) 0.3227(3) 0.0364(15) Uani 1 1 d . . . H54A H 0.6787 0.9224 0.3398 0.055 Uiso 1 1 calc R . . H54B H 0.8258 0.9506 0.3003 0.055 Uiso 1 1 calc R . . H54C H 0.8510 0.8777 0.3539 0.055 Uiso 1 1 calc R . . C55 C 0.9578(6) 0.6945(4) 0.2186(2) 0.0295(13) Uani 1 1 d . . . H55A H 0.9088 0.6513 0.2453 0.035 Uiso 1 1 calc R . . H55B H 0.8887 0.7191 0.1892 0.035 Uiso 1 1 calc R . . C56 C 1.1137(7) 0.6401(5) 0.1878(3) 0.0441(17) Uani 1 1 d . . . H56A H 1.0983 0.5886 0.1665 0.066 Uiso 1 1 calc R . . H56B H 1.1822 0.6144 0.2165 0.066 Uiso 1 1 calc R . . H56C H 1.1618 0.6819 0.1603 0.066 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 Cu 0.0218(3) 0.0266(4) 0.0221(3) 0.0010(3) -0.0020(3) -0.0039(3) Te1 0.02418(19) 0.0345(2) 0.01971(19) 0.00180(15) -0.00137(15) -0.00759(16) Te2 0.0360(2) 0.0288(2) 0.0301(2) -0.00674(17) 0.00273(17) -0.00102(17) Te3 0.0269(2) 0.0249(2) 0.0292(2) 0.00198(16) -0.00450(16) -0.00392(15) Te4 0.01905(18) 0.0287(2) 0.02141(18) 0.00393(15) -0.00320(14) -0.00472(15) Te5 0.0285(2) 0.0316(2) 0.0244(2) -0.00562(16) -0.00346(16) -0.00378(16) Te6 0.02274(19) 0.0275(2) 0.0358(2) -0.00475(17) -0.00341(16) -0.00047(15) Te7 0.0415(2) 0.0296(2) 0.0275(2) 0.00750(17) -0.00174(17) -0.00166(18) P1 0.0188(7) 0.0179(7) 0.0204(7) -0.0010(5) -0.0024(5) -0.0040(5) P2 0.0200(7) 0.0185(7) 0.0176(7) -0.0004(5) -0.0029(5) -0.0036(5) N1 0.017(2) 0.024(2) 0.020(2) 0.0003(19) -0.0064(18) -0.0024(18) C1 0.018(3) 0.020(3) 0.019(3) -0.001(2) -0.006(2) -0.001(2) C2 0.020(3) 0.019(3) 0.025(3) 0.002(2) -0.001(2) -0.003(2) C3 0.019(3) 0.019(3) 0.042(4) 0.001(2) -0.001(2) -0.004(2) C4 0.024(3) 0.024(3) 0.037(3) -0.013(3) -0.001(2) -0.004(2) C5 0.025(3) 0.027(3) 0.025(3) -0.004(2) -0.004(2) -0.007(2) C6 0.023(3) 0.019(3) 0.030(3) 0.002(2) -0.008(2) -0.006(2) C7 0.017(3) 0.024(3) 0.022(3) 0.003(2) -0.002(2) -0.008(2) C8 0.022(3) 0.024(3) 0.030(3) -0.004(2) -0.003(2) -0.008(2) C9 0.030(3) 0.027(3) 0.035(3) 0.003(3) 0.008(3) -0.004(3) C10 0.019(3) 0.030(3) 0.042(4) 0.005(3) 0.000(3) 0.004(2) C11 0.028(3) 0.035(4) 0.043(4) 0.011(3) -0.015(3) -0.012(3) C12 0.030(3) 0.020(3) 0.033(3) 0.009(2) -0.008(3) -0.010(2) C13 0.021(3) 0.017(3) 0.023(3) -0.002(2) -0.004(2) -0.005(2) C14 0.027(3) 0.022(3) 0.023(3) -0.001(2) -0.006(2) -0.007(2) C15 0.047(4) 0.034(3) 0.021(3) 0.002(3) -0.003(3) -0.011(3) C16 0.042(4) 0.026(3) 0.027(3) -0.003(3) -0.015(3) -0.001(3) C17 0.022(3) 0.034(3) 0.038(4) -0.011(3) -0.011(3) 0.001(2) C18 0.023(3) 0.028(3) 0.026(3) -0.004(2) -0.002(2) -0.002(2) C19 0.025(3) 0.024(3) 0.017(3) -0.002(2) -0.001(2) -0.011(2) C20 0.026(3) 0.027(3) 0.022(3) -0.006(2) -0.001(2) -0.001(2) C21 0.041(4) 0.026(3) 0.029(3) -0.001(3) 0.002(3) -0.012(3) C22 0.036(3) 0.038(4) 0.029(3) 0.009(3) -0.007(3) -0.021(3) C23 0.023(3) 0.037(3) 0.022(3) 0.000(2) -0.001(2) -0.009(3) C24 0.023(3) 0.023(3) 0.023(3) -0.001(2) -0.006(2) -0.001(2) C25 0.018(3) 0.017(3) 0.030(3) -0.003(2) -0.004(2) -0.003(2) C26 0.028(3) 0.020(3) 0.034(3) 0.006(2) -0.011(3) -0.008(2) C27 0.033(3) 0.030(3) 0.059(4) -0.001(3) -0.018(3) -0.009(3) C28 0.016(3) 0.029(3) 0.070(5) -0.015(3) -0.005(3) -0.008(3) C29 0.029(3) 0.038(4) 0.042(4) -0.014(3) 0.005(3) -0.018(3) C30 0.032(3) 0.025(3) 0.027(3) -0.003(2) -0.004(2) -0.013(2) C31 0.022(3) 0.030(3) 0.017(3) 0.001(2) -0.005(2) -0.007(2) C32 0.026(3) 0.030(3) 0.023(3) 0.003(2) -0.003(2) -0.007(2) C33 0.031(3) 0.049(4) 0.020(3) -0.001(3) 0.000(2) -0.016(3) C34 0.036(3) 0.037(4) 0.029(3) 0.008(3) -0.005(3) -0.021(3) C35 0.044(4) 0.021(3) 0.039(4) -0.001(3) -0.009(3) -0.011(3) C36 0.030(3) 0.025(3) 0.029(3) -0.005(2) 0.002(2) -0.003(2) C37 0.020(3) 0.025(3) 0.017(3) -0.001(2) -0.003(2) -0.006(2) C38 0.024(3) 0.029(3) 0.027(3) -0.004(2) -0.004(2) -0.006(2) C39 0.027(3) 0.043(4) 0.023(3) -0.007(3) -0.004(2) -0.011(3) C40 0.035(3) 0.031(3) 0.039(4) -0.017(3) -0.003(3) -0.010(3) C41 0.029(3) 0.016(3) 0.046(4) -0.001(3) -0.001(3) -0.003(2) C42 0.020(3) 0.028(3) 0.032(3) 0.000(3) -0.002(2) -0.003(2) C43 0.019(3) 0.022(3) 0.022(3) 0.004(2) -0.004(2) -0.008(2) C44 0.025(3) 0.021(3) 0.026(3) 0.003(2) -0.005(2) -0.005(2) C45 0.032(3) 0.029(3) 0.022(3) -0.007(2) -0.004(2) -0.010(3) C46 0.034(3) 0.041(4) 0.024(3) 0.013(3) -0.011(3) -0.016(3) C47 0.028(3) 0.027(3) 0.030(3) 0.006(3) -0.007(3) -0.003(2) C48 0.028(3) 0.018(3) 0.030(3) -0.001(2) -0.002(2) -0.001(2) C49 0.029(3) 0.032(3) 0.037(3) 0.000(3) -0.014(3) -0.001(3) C50 0.057(4) 0.041(4) 0.039(4) 0.002(3) -0.017(3) -0.011(3) C51 0.025(3) 0.025(3) 0.034(3) -0.001(3) 0.003(2) -0.004(2) C52 0.061(4) 0.036(4) 0.023(3) 0.004(3) -0.004(3) -0.014(3) C53 0.015(3) 0.037(3) 0.037(3) -0.004(3) -0.001(2) -0.003(2) C54 0.031(3) 0.039(4) 0.035(4) -0.005(3) -0.004(3) -0.001(3) C55 0.027(3) 0.033(3) 0.031(3) -0.007(3) -0.008(3) -0.007(3) C56 0.035(4) 0.048(4) 0.045(4) -0.018(3) -0.009(3) 0.003(3) 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' 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 Te7 Cu Te1 112.89(4) . . ? Te7 Cu Te4 119.77(4) . . ? Te1 Cu Te4 127.34(3) . . ? Cu Te1 Te2 102.18(3) . . ? Te3 Te2 Te1 102.97(4) . . ? Te2 Te3 Te4 105.07(3) . . ? Cu Te4 Te5 96.34(3) . . ? Cu Te4 Te3 90.82(3) . . ? Te5 Te4 Te3 172.160(16) . . ? Te6 Te5 Te4 101.23(3) . . ? Te5 Te6 Te7 99.77(3) . . ? Cu Te7 Te6 99.99(4) . . ? C1 P1 C7 110.2(2) . . ? C1 P1 C13 109.8(2) . . ? C7 P1 C13 108.7(2) . . ? C1 P1 C19 109.3(2) . . ? C7 P1 C19 109.6(2) . . ? C13 P1 C19 109.2(2) . . ? C25 P2 C43 110.0(2) . . ? C25 P2 C37 107.1(2) . . ? C43 P2 C37 112.4(2) . . ? C25 P2 C31 109.5(2) . . ? C43 P2 C31 107.3(2) . . ? C37 P2 C31 110.6(2) . . ? C49 N1 C53 112.0(4) . . ? C49 N1 C51 106.0(4) . . ? C53 N1 C51 111.0(4) . . ? C49 N1 C55 111.1(4) . . ? C53 N1 C55 105.7(4) . . ? C51 N1 C55 111.3(4) . . ? C2 C1 C6 119.7(5) . . ? C2 C1 P1 120.5(4) . . ? C6 C1 P1 119.7(4) . . ? C3 C2 C1 120.1(5) . . ? C4 C3 C2 119.5(5) . . ? C5 C4 C3 121.1(5) . . ? C4 C5 C6 119.4(5) . . ? C5 C6 C1 120.1(5) . . ? C8 C7 C12 120.3(5) . . ? C8 C7 P1 119.5(4) . . ? C12 C7 P1 120.1(4) . . ? C7 C8 C9 119.9(5) . . ? C10 C9 C8 120.9(6) . . ? C9 C10 C11 119.9(5) . . ? C12 C11 C10 119.9(5) . . ? C11 C12 C7 119.1(5) . . ? C14 C13 C18 120.3(5) . . ? C14 C13 P1 120.0(4) . . ? C18 C13 P1 119.6(4) . . ? C13 C14 C15 119.6(5) . . ? C16 C15 C14 120.2(5) . . ? C17 C16 C15 120.2(5) . . ? C16 C17 C18 121.0(5) . . ? C17 C18 C13 118.7(5) . . ? C24 C19 C20 120.6(5) . . ? C24 C19 P1 120.8(4) . . ? C20 C19 P1 118.5(4) . . ? C21 C20 C19 119.1(5) . . ? C22 C21 C20 120.5(5) . . ? C21 C22 C23 120.3(5) . . ? C24 C23 C22 119.7(5) . . ? C23 C24 C19 119.8(5) . . ? C30 C25 C26 119.5(5) . . ? C30 C25 P2 120.4(4) . . ? C26 C25 P2 119.5(4) . . ? C27 C26 C25 119.8(5) . . ? C26 C27 C28 120.3(6) . . ? C29 C28 C27 119.9(5) . . ? C30 C29 C28 120.3(6) . . ? C29 C30 C25 120.1(5) . . ? C36 C31 C32 120.2(5) . . ? C36 C31 P2 120.6(4) . . ? C32 C31 P2 118.8(4) . . ? C33 C32 C31 119.3(5) . . ? C34 C33 C32 120.2(5) . . ? C33 C34 C35 120.4(5) . . ? C36 C35 C34 120.3(5) . . ? C31 C36 C35 119.4(5) . . ? C38 C37 C42 120.1(5) . . ? C38 C37 P2 119.2(4) . . ? C42 C37 P2 119.9(4) . . ? C37 C38 C39 118.9(5) . . ? C40 C39 C38 120.8(5) . . ? C39 C40 C41 120.5(5) . . ? C42 C41 C40 120.3(5) . . ? C41 C42 C37 119.3(5) . . ? C44 C43 C48 119.6(5) . . ? C44 C43 P2 118.7(4) . . ? C48 C43 P2 121.3(4) . . ? C45 C44 C43 120.0(5) . . ? C44 C45 C46 120.3(5) . . ? C47 C46 C45 120.5(5) . . ? C46 C47 C48 120.2(5) . . ? C47 C48 C43 119.4(5) . . ? N1 C49 C50 115.3(5) . . ? C52 C51 N1 114.7(5) . . ? N1 C53 C54 115.2(4) . . ? C56 C55 N1 113.6(4) . . ? 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 Cu Te7 2.5047(10) . ? Cu Te1 2.5176(11) . ? Cu Te4 2.5321(10) . ? Te1 Te2 2.7664(10) . ? Te2 Te3 2.7175(10) . ? Te3 Te4 3.2246(10) . ? Te4 Te5 2.8936(10) . ? Te5 Te6 2.7253(11) . ? Te6 Te7 2.7334(11) . ? P1 C1 1.791(5) . ? P1 C7 1.795(5) . ? P1 C13 1.795(5) . ? P1 C19 1.802(5) . ? P2 C25 1.789(5) . ? P2 C43 1.789(5) . ? P2 C37 1.791(5) . ? P2 C31 1.805(5) . ? N1 C49 1.504(6) . ? N1 C53 1.506(6) . ? N1 C51 1.520(6) . ? N1 C55 1.528(7) . ? C1 C2 1.392(7) . ? C1 C6 1.398(7) . ? C2 C3 1.388(7) . ? C3 C4 1.385(8) . ? C4 C5 1.384(7) . ? C5 C6 1.388(7) . ? C7 C8 1.379(7) . ? C7 C12 1.394(7) . ? C8 C9 1.379(7) . ? C9 C10 1.363(8) . ? C10 C11 1.395(8) . ? C11 C12 1.391(8) . ? C13 C14 1.386(7) . ? C13 C18 1.399(7) . ? C14 C15 1.388(7) . ? C15 C16 1.376(8) . ? C16 C17 1.374(8) . ? C17 C18 1.382(7) . ? C19 C24 1.383(7) . ? C19 C20 1.395(7) . ? C20 C21 1.382(7) . ? C21 C22 1.375(8) . ? C22 C23 1.393(8) . ? C23 C24 1.382(7) . ? C25 C30 1.386(7) . ? C25 C26 1.397(7) . ? C26 C27 1.374(8) . ? C27 C28 1.384(9) . ? C28 C29 1.380(8) . ? C29 C30 1.376(7) . ? C31 C36 1.382(7) . ? C31 C32 1.400(7) . ? C32 C33 1.387(7) . ? C33 C34 1.365(8) . ? C34 C35 1.383(8) . ? C35 C36 1.383(7) . ? C37 C38 1.396(7) . ? C37 C42 1.402(7) . ? C38 C39 1.397(7) . ? C39 C40 1.362(8) . ? C40 C41 1.386(8) . ? C41 C42 1.384(8) . ? C43 C44 1.399(7) . ? C43 C48 1.402(7) . ? C44 C45 1.375(7) . ? C45 C46 1.382(8) . ? C46 C47 1.377(8) . ? C47 C48 1.391(7) . ? C49 C50 1.508(8) . ? C51 C52 1.507(8) . ? C53 C54 1.521(8) . ? C55 C56 1.510(8) . ?