# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2196 data_Compound11 _audit_creation_date 00-09-05 _audit_creation_method CRYSTALS_ver_12-03-99 # Local code STR91 _publ_contact_author_name 'Philip Mountford' _publ_contact_author_address ; Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR UK ; _publ_contact_author_phone ' 01865 272679 ' _publ_contact_author_fax ' 01865 272690 ' _publ_contact_author_email 'philip.mountford@chem.ox.ac.uk ' _publ_contact_letter ; These are the CIF format data (1 compound) for the paper New Groups 5 and 6 transition metal imido complexes with mono-deprotonated triazacyclononane ligands J S Fletcher, N A H Male, P J Wilson, L H Rees, P Mountford, and M Schroeder ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 Carruthers, J.R. and Watkin, D.J. (1979), Acta Cryst, A35, 698-699 Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. North, A.C.T., Phillips, D.C. and Mathews, F.S., (1968), Acta Cryst, A24, 351-359 Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; _diffrn_measurement_device_type ; Enraf-nonius DIP2000 ; _diffrn_radiation_monochromator graphite _computing_data_collection ; DIP2000 software 'Xpress' (MAC Science, 1989) ; _computing_data_reduction ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic ; [Mo{(i-Pr)2[9]aneN3}{2,6-C6H3(i-Pr)2}2Cl] ; _chemical_melting_point 'not measured' _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _cell_length_a 13.658(4) _cell_angle_alpha 111.07(2) _cell_length_b 15.846(6) _cell_angle_beta 105.09(2) _cell_length_c 19.138(7) _cell_angle_gamma 96.08(2) _cell_volume 3639.2 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International_Tables_Vol_IV_Table_2.2B' 'Mo ' -1.8250 0.6880 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584 4.3875 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum 'C36 H60 Cl Mo N5' _chemical_formula_moiety 'C36 H60 Cl Mo N5' _chemical_compound_source ; Li[(i-Pr)2[9]aneN3] + [Mo{2,6-C6H3(i-Pr)2}2Cl2(DME)2] ; _chemical_formula_weight 694.31 _cell_measurement_reflns_used 20719 _cell_measurement_theta_min 0 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description 'prism' _exptl_crystal_colour 'red' _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.27 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1473.19 _exptl_absorpt_coefficient_mu 0.46 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 0.91 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 20719 _reflns_number_total 13859 _diffrn_reflns_av_R_equivalents 0.04 _diffrn_measured_fraction_theta_max 0.912 _reflns_number_gt 9214 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 26.57 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -17 _reflns_limit_h_max 16 _reflns_limit_k_min -19 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 23 _refine_diff_density_min -0.89 _refine_diff_density_max 0.860 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 9214 _refine_ls_number_parameters 775 _refine_ls_R_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.0564 _refine_ls_goodness_of_fit_ref 0.8528 _refine_ls_shift/su_max 0.001121 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_extinction_method 'None' _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 1.91 1.71 1.41 0.608 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method \w 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 Mo1 0.74896(3) 0.18063(2) -0.05291(2) 0.0139 1.0000 Uani Mo2 0.70818(3) -0.22007(2) -0.45273(2) 0.0118 1.0000 Uani Cl1 0.68434(8) 0.11272(8) -0.19611(6) 0.0224 1.0000 Uani Cl2 0.75835(8) -0.14255(7) -0.31122(6) 0.0194 1.0000 Uani N11 0.8353(3) 0.1762(3) 0.0473(2) 0.0189 1.0000 Uani N14 0.9166(3) 0.1421(3) -0.0748(2) 0.0240 1.0000 Uani N17 0.7389(3) 0.0060(2) -0.0733(2) 0.0179 1.0000 Uani N21 0.6063(3) -0.2440(3) -0.5575(2) 0.0199 1.0000 Uani N24 0.6672(3) -0.0656(2) -0.4427(2) 0.0175 1.0000 Uani N27 0.5202(3) -0.2231(3) -0.4392(2) 0.0186 1.0000 Uani N110 0.7908(3) 0.2999(3) -0.0317(2) 0.0205 1.0000 Uani N123 0.6257(3) 0.1761(3) -0.0394(2) 0.0181 1.0000 Uani N210 0.8280(3) -0.1905(2) -0.4678(2) 0.0182 1.0000 Uani N223 0.7072(3) -0.3328(2) -0.4539(2) 0.0160 1.0000 Uani C12 0.9486(4) 0.1944(3) 0.0694(3) 0.0226 1.0000 Uani C13 0.9890(3) 0.2065(3) 0.0054(3) 0.0260 1.0000 Uani C15 0.9165(4) 0.0441(3) -0.0853(3) 0.0235 1.0000 Uani C16 0.8103(4) -0.0202(3) -0.1201(3) 0.0225 1.0000 Uani C18 0.7814(4) 0.0076(3) 0.0073(3) 0.0222 1.0000 Uani C19 0.7901(4) 0.1048(3) 0.0680(3) 0.0244 1.0000 Uani C22 0.5985(3) -0.1697(3) -0.5861(2) 0.0197 1.0000 Uani C23 0.6658(4) -0.0758(3) -0.5230(3) 0.0211 1.0000 Uani C25 0.5618(4) -0.0631(3) -0.4354(3) 0.0224 1.0000 Uani C26 0.5238(4) -0.1236(3) -0.3978(3) 0.0221 1.0000 Uani C28 0.4467(4) -0.2620(3) -0.5214(3) 0.0263 1.0000 Uani C29 0.5078(4) -0.3060(3) -0.5779(3) 0.0244 1.0000 Uani C111 0.7839(4) 0.3932(3) -0.0056(3) 0.0185 1.0000 Uani C112 0.8577(4) 0.4589(3) 0.0642(3) 0.0269 1.0000 Uani C113 0.9470(4) 0.4324(3) 0.1125(3) 0.0254 1.0000 Uani C114 1.0514(5) 0.4702(5) 0.1062(4) 0.0511 1.0000 Uani C115 0.9525(5) 0.4629(5) 0.1983(3) 0.0469 1.0000 Uani C116 0.8487(4) 0.5512(3) 0.0912(3) 0.0308 1.0000 Uani C117 0.7694(5) 0.5781(4) 0.0502(4) 0.0432 1.0000 Uani C118 0.6972(5) 0.5138(4) -0.0197(4) 0.0433 1.0000 Uani C119 0.7013(4) 0.4200(3) -0.0491(3) 0.0311 1.0000 Uani C120 0.6209(5) 0.3521(4) -0.1256(4) 0.0410 1.0000 Uani C121 0.6562(7) 0.3471(6) -0.1955(4) 0.0719 1.0000 Uani C122 0.5127(6) 0.3724(5) -0.1355(7) 0.0870 1.0000 Uani C124 0.5348(3) 0.2009(3) -0.0283(3) 0.0197 1.0000 Uani C125 0.5400(4) 0.2734(3) 0.0440(3) 0.0231 1.0000 Uani C126 0.6424(4) 0.3266(3) 0.1102(3) 0.0249 1.0000 Uani C127 0.6499(5) 0.4304(4) 0.1410(3) 0.0360 1.0000 Uani C128 0.6571(4) 0.2935(4) 0.1766(3) 0.0319 1.0000 Uani C129 0.4466(4) 0.2943(4) 0.0543(3) 0.0295 1.0000 Uani C130 0.3524(4) 0.2494(4) -0.0038(3) 0.0293 1.0000 Uani C131 0.3483(4) 0.1814(4) -0.0743(3) 0.0278 1.0000 Uani C132 0.4385(4) 0.1543(3) -0.0887(3) 0.0219 1.0000 Uani C133 0.4301(4) 0.0796(3) -0.1679(3) 0.0233 1.0000 Uani C134 0.4195(4) 0.1169(4) -0.2321(3) 0.0385 1.0000 Uani C135 0.3393(4) -0.0032(4) -0.1954(4) 0.0391 1.0000 Uani C141 0.9465(4) 0.1573(4) -0.1407(3) 0.0292 1.0000 Uani C142 0.9286(4) 0.2489(4) -0.1457(3) 0.0332 1.0000 Uani C143 1.0588(4) 0.1503(4) -0.1371(4) 0.0382 1.0000 Uani C171 0.6335(4) -0.0586(3) -0.1200(3) 0.0222 1.0000 Uani C172 0.6367(4) -0.1606(3) -0.1550(3) 0.0293 1.0000 Uani C173 0.5601(4) -0.0442(3) -0.0706(3) 0.0272 1.0000 Uani C211 0.9245(3) -0.1960(3) -0.4780(3) 0.0180 1.0000 Uani C212 0.9399(4) -0.1919(3) -0.5477(3) 0.0231 1.0000 Uani C213 0.8531(4) -0.1836(4) -0.6114(3) 0.0301 1.0000 Uani C214 0.8365(5) -0.2567(5) -0.6935(4) 0.0493 1.0000 Uani C215 0.8742(4) -0.0859(4) -0.6114(4) 0.0397 1.0000 Uani C216 1.0379(4) -0.1944(4) -0.5556(3) 0.0305 1.0000 Uani C217 1.1197(4) -0.1998(4) -0.4974(4) 0.0350 1.0000 Uani C218 1.1023(4) -0.2071(4) -0.4319(4) 0.0327 1.0000 Uani C219 1.0052(3) -0.2067(3) -0.4205(3) 0.0229 1.0000 Uani C220 0.9904(4) -0.2156(4) -0.3477(3) 0.0269 1.0000 Uani C221 1.0349(5) -0.1238(4) -0.2753(3) 0.0427 1.0000 Uani C222 1.0358(5) -0.2936(4) -0.3318(4) 0.0406 1.0000 Uani C224 0.7497(3) -0.4067(3) -0.4480(3) 0.0181 1.0000 Uani C225 0.7881(3) -0.4589(3) -0.5083(3) 0.0226 1.0000 Uani C226 0.7861(4) -0.4324(3) -0.5775(3) 0.0263 1.0000 Uani C227 0.6803(5) -0.4734(4) -0.6410(3) 0.0385 1.0000 Uani C228 0.8727(6) -0.4594(5) -0.6124(4) 0.0530 1.0000 Uani C229 0.8285(4) -0.5343(3) -0.5024(3) 0.0313 1.0000 Uani C230 0.8312(4) -0.5582(3) -0.4386(3) 0.0337 1.0000 Uani C231 0.7944(4) -0.5064(3) -0.3799(3) 0.0296 1.0000 Uani C232 0.7528(3) -0.4307(3) -0.3831(3) 0.0209 1.0000 Uani C233 0.7199(4) -0.3729(3) -0.3136(3) 0.0220 1.0000 Uani C234 0.6487(4) -0.4327(4) -0.2915(3) 0.0352 1.0000 Uani C235 0.8155(4) -0.3144(3) -0.2417(3) 0.0271 1.0000 Uani C241 0.7431(4) 0.0226(3) -0.3784(3) 0.0203 1.0000 Uani C242 0.8563(3) 0.0207(3) -0.3717(3) 0.0235 1.0000 Uani C243 0.7205(4) 0.1112(3) -0.3874(3) 0.0307 1.0000 Uani C271 0.4915(4) -0.2752(3) -0.3922(3) 0.0222 1.0000 Uani C272 0.3948(4) -0.2544(4) -0.3678(4) 0.0354 1.0000 Uani C273 0.4769(4) -0.3799(3) -0.4361(3) 0.0243 1.0000 Uani H121 0.9772 0.2542 0.1184 0.0600 1.0000 Uiso H122 0.9741 0.1443 0.0819 0.0600 1.0000 Uiso H131 1.0591 0.1912 0.0111 0.0600 1.0000 Uiso H132 0.9957 0.2715 0.0100 0.0600 1.0000 Uiso H151 0.9589 0.0198 -0.1205 0.0600 1.0000 Uiso H152 0.9508 0.0439 -0.0329 0.0600 1.0000 Uiso H161 0.8200 -0.0839 -0.1262 0.0600 1.0000 Uiso H162 0.7778 -0.0226 -0.1743 0.0600 1.0000 Uiso H181 0.8504 -0.0089 0.0140 0.0600 1.0000 Uiso H182 0.7339 -0.0378 0.0151 0.0600 1.0000 Uiso H191 0.8383 0.1116 0.1199 0.0600 1.0000 Uiso H192 0.7228 0.1130 0.0712 0.0600 1.0000 Uiso H221 0.6223 -0.1866 -0.6339 0.0600 1.0000 Uiso H222 0.5248 -0.1652 -0.6026 0.0600 1.0000 Uiso H231 0.7379 -0.0718 -0.5246 0.0600 1.0000 Uiso H232 0.6377 -0.0259 -0.5341 0.0600 1.0000 Uiso H251 0.5122 -0.0824 -0.4895 0.0600 1.0000 Uiso H252 0.5627 0.0026 -0.4037 0.0600 1.0000 Uiso H261 0.5701 -0.0994 -0.3428 0.0600 1.0000 Uiso H262 0.4523 -0.1150 -0.3982 0.0600 1.0000 Uiso H281 0.4171 -0.2125 -0.5327 0.0600 1.0000 Uiso H282 0.3891 -0.3105 -0.5260 0.0600 1.0000 Uiso H291 0.4677 -0.3189 -0.6332 0.0600 1.0000 Uiso H292 0.5230 -0.3648 -0.5747 0.0600 1.0000 Uiso H1131 0.9307 0.3627 0.0878 0.0600 1.0000 Uiso H1141 1.1089 0.4512 0.1377 0.0600 1.0000 Uiso H1142 1.0660 0.5393 0.1287 0.0600 1.0000 Uiso H1143 1.0503 0.4467 0.0509 0.0600 1.0000 Uiso H1151 1.0122 0.4439 0.2268 0.0600 1.0000 Uiso H1152 0.9654 0.5321 0.2227 0.0600 1.0000 Uiso H1153 0.8880 0.4361 0.2029 0.0600 1.0000 Uiso H1161 0.9009 0.5986 0.1411 0.0600 1.0000 Uiso H1171 0.7626 0.6434 0.0708 0.0600 1.0000 Uiso H1181 0.6418 0.5332 -0.0519 0.0600 1.0000 Uiso H1201 0.6132 0.2899 -0.1236 0.0600 1.0000 Uiso H1211 0.6031 0.3020 -0.2451 0.0600 1.0000 Uiso H1212 0.6662 0.4088 -0.1971 0.0600 1.0000 Uiso H1213 0.7228 0.3263 -0.1900 0.0600 1.0000 Uiso H1221 0.4607 0.3287 -0.1846 0.0600 1.0000 Uiso H1222 0.5144 0.4376 -0.1341 0.0600 1.0000 Uiso H1223 0.4886 0.3729 -0.0895 0.0600 1.0000 Uiso H1261 0.6973 0.3127 0.0866 0.0600 1.0000 Uiso H1271 0.7188 0.4609 0.1850 0.0600 1.0000 Uiso H1272 0.6476 0.4510 0.0992 0.0600 1.0000 Uiso H1273 0.5939 0.4453 0.1638 0.0600 1.0000 Uiso H1281 0.7251 0.3287 0.2182 0.0600 1.0000 Uiso H1282 0.6590 0.2263 0.1555 0.0600 1.0000 Uiso H1283 0.6007 0.3023 0.1993 0.0600 1.0000 Uiso H1291 0.4456 0.3416 0.1051 0.0600 1.0000 Uiso H1301 0.2868 0.2651 0.0055 0.0600 1.0000 Uiso H1311 0.2784 0.1523 -0.1161 0.0600 1.0000 Uiso H1331 0.4951 0.0565 -0.1595 0.0600 1.0000 Uiso H1341 0.4123 0.0661 -0.2829 0.0600 1.0000 Uiso H1342 0.4809 0.1661 -0.2169 0.0600 1.0000 Uiso H1343 0.3559 0.1431 -0.2378 0.0600 1.0000 Uiso H1351 0.3355 -0.0488 -0.2472 0.0600 1.0000 Uiso H1352 0.3478 -0.0300 -0.1562 0.0600 1.0000 Uiso H1353 0.2733 0.0206 -0.2006 0.0600 1.0000 Uiso H1411 0.8985 0.1071 -0.1907 0.0600 1.0000 Uiso H1421 0.9486 0.2547 -0.1901 0.0600 1.0000 Uiso H1422 0.9701 0.3006 -0.0957 0.0600 1.0000 Uiso H1423 0.8534 0.2495 -0.1552 0.0600 1.0000 Uiso H1431 1.0749 0.1610 -0.1813 0.0600 1.0000 Uiso H1432 1.1074 0.1979 -0.0861 0.0600 1.0000 Uiso H1433 1.0678 0.0880 -0.1407 0.0600 1.0000 Uiso H1711 0.6063 -0.0440 -0.1669 0.0600 1.0000 Uiso H1721 0.5645 -0.1977 -0.1852 0.0600 1.0000 Uiso H1722 0.6783 -0.1697 -0.1914 0.0600 1.0000 Uiso H1723 0.6677 -0.1793 -0.1122 0.0600 1.0000 Uiso H1731 0.4912 -0.0862 -0.1015 0.0600 1.0000 Uiso H1732 0.5899 -0.0546 -0.0223 0.0600 1.0000 Uiso H1733 0.5511 0.0217 -0.0543 0.0600 1.0000 Uiso H2131 0.7897 -0.1929 -0.5976 0.0600 1.0000 Uiso H2141 0.7802 -0.2465 -0.7329 0.0600 1.0000 Uiso H2142 0.9020 -0.2493 -0.7076 0.0600 1.0000 Uiso H2143 0.8186 -0.3184 -0.6953 0.0600 1.0000 Uiso H2151 0.8164 -0.0823 -0.6535 0.0600 1.0000 Uiso H2152 0.9402 -0.0749 -0.6225 0.0600 1.0000 Uiso H2153 0.8785 -0.0390 -0.5597 0.0600 1.0000 Uiso H2161 1.0482 -0.1896 -0.6032 0.0600 1.0000 Uiso H2171 1.1906 -0.1977 -0.5030 0.0600 1.0000 Uiso H2181 1.1587 -0.2140 -0.3909 0.0600 1.0000 Uiso H2201 0.9136 -0.2327 -0.3593 0.0600 1.0000 Uiso H2211 1.0215 -0.1342 -0.2294 0.0600 1.0000 Uiso H2212 1.1086 -0.1059 -0.2651 0.0600 1.0000 Uiso H2213 0.9976 -0.0775 -0.2851 0.0600 1.0000 Uiso H2221 1.0224 -0.2970 -0.2846 0.0600 1.0000 Uiso H2222 1.1099 -0.2812 -0.3243 0.0600 1.0000 Uiso H2223 0.9998 -0.3532 -0.3784 0.0600 1.0000 Uiso H2261 0.7981 -0.3636 -0.5595 0.0600 1.0000 Uiso H2271 0.6779 -0.4564 -0.6856 0.0600 1.0000 Uiso H2272 0.6640 -0.5414 -0.6586 0.0600 1.0000 Uiso H2273 0.6258 -0.4482 -0.6173 0.0600 1.0000 Uiso H2281 0.8696 -0.4423 -0.6572 0.0600 1.0000 Uiso H2282 0.8670 -0.5280 -0.6303 0.0600 1.0000 Uiso H2283 0.9420 -0.4280 -0.5704 0.0600 1.0000 Uiso H2291 0.8591 -0.5725 -0.5438 0.0600 1.0000 Uiso H2301 0.8583 -0.6136 -0.4370 0.0600 1.0000 Uiso H2311 0.8025 -0.5223 -0.3333 0.0600 1.0000 Uiso H2331 0.6797 -0.3306 -0.3286 0.0600 1.0000 Uiso H2341 0.6304 -0.3945 -0.2466 0.0600 1.0000 Uiso H2342 0.6862 -0.4790 -0.2785 0.0600 1.0000 Uiso H2343 0.5857 -0.4672 -0.3382 0.0600 1.0000 Uiso H2351 0.7928 -0.2776 -0.1972 0.0600 1.0000 Uiso H2352 0.8583 -0.3549 -0.2265 0.0600 1.0000 Uiso H2353 0.8566 -0.2714 -0.2562 0.0600 1.0000 Uiso H2411 0.7295 0.0244 -0.3293 0.0600 1.0000 Uiso H2421 0.9022 0.0798 -0.3306 0.0600 1.0000 Uiso H2422 0.8662 0.0136 -0.4238 0.0600 1.0000 Uiso H2423 0.8748 -0.0316 -0.3596 0.0600 1.0000 Uiso H2431 0.7730 0.1653 -0.3440 0.0600 1.0000 Uiso H2432 0.7264 0.1084 -0.4389 0.0600 1.0000 Uiso H2433 0.6504 0.1175 -0.3856 0.0600 1.0000 Uiso H2711 0.5493 -0.2516 -0.3416 0.0600 1.0000 Uiso H2721 0.3796 -0.2892 -0.3372 0.0600 1.0000 Uiso H2722 0.3333 -0.2707 -0.4159 0.0600 1.0000 Uiso H2723 0.4065 -0.1862 -0.3349 0.0600 1.0000 Uiso H2731 0.4572 -0.4123 -0.4048 0.0600 1.0000 Uiso H2732 0.5426 -0.3934 -0.4452 0.0600 1.0000 Uiso H2733 0.4211 -0.4016 -0.4881 0.0600 1.0000 Uiso 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 Mo1 0.01205(18) 0.01413(18) 0.01302(19) 0.00452(15) 0.00197(14) 0.00106(14) Mo2 0.01130(18) 0.01395(18) 0.01047(18) 0.00510(14) 0.00396(14) 0.00249(14) Cl1 0.0206(5) 0.0276(5) 0.0152(5) 0.0071(4) 0.0029(4) 0.0027(4) Cl2 0.0238(5) 0.0194(5) 0.0139(5) 0.0060(4) 0.0055(4) 0.0054(4) N11 0.0186(18) 0.0198(18) 0.0150(17) 0.0071(15) -0.0011(14) 0.0072(15) N14 0.0192(19) 0.024(2) 0.026(2) 0.0090(17) 0.0041(16) 0.0028(16) N17 0.0208(19) 0.0185(18) 0.0144(17) 0.0061(15) 0.0063(15) 0.0045(15) N21 0.0184(18) 0.0241(19) 0.0152(17) 0.0096(16) 0.0008(14) 0.0020(16) N24 0.0187(18) 0.0198(18) 0.0161(17) 0.0082(15) 0.0074(14) 0.0052(15) N27 0.0193(19) 0.0206(18) 0.0189(18) 0.0104(16) 0.0069(15) 0.0060(15) N110 0.0157(18) 0.0221(19) 0.0220(19) 0.0110(16) 0.0021(15) -0.0007(15) N123 0.0159(18) 0.0202(18) 0.0155(17) 0.0062(15) 0.0032(14) 0.0016(15) N210 0.0155(18) 0.0183(17) 0.0190(18) 0.0094(15) 0.0023(14) -0.0015(14) N223 0.0155(17) 0.0155(17) 0.0119(16) 0.0017(14) 0.0028(14) 0.0006(14) C12 0.029(2) 0.021(2) 0.014(2) 0.0060(18) 0.0023(18) 0.0103(19) C13 0.011(2) 0.029(2) 0.027(2) 0.006(2) -0.0008(18) 0.0006(18) C15 0.019(2) 0.022(2) 0.031(2) 0.010(2) 0.0106(19) 0.0070(18) C16 0.023(2) 0.023(2) 0.024(2) 0.010(2) 0.0111(19) 0.0098(19) C18 0.031(2) 0.020(2) 0.015(2) 0.0083(18) 0.0045(18) 0.0044(19) C19 0.029(3) 0.025(2) 0.021(2) 0.014(2) 0.0036(19) 0.006(2) C22 0.020(2) 0.029(2) 0.0118(19) 0.0116(18) 0.0035(16) 0.0041(19) C23 0.020(2) 0.029(2) 0.024(2) 0.019(2) 0.0096(18) 0.0098(19) C25 0.019(2) 0.022(2) 0.033(3) 0.015(2) 0.0106(19) 0.0077(18) C26 0.019(2) 0.024(2) 0.029(2) 0.015(2) 0.0108(19) 0.0071(18) C28 0.014(2) 0.031(3) 0.033(3) 0.019(2) -0.0012(19) 0.0008(19) C29 0.019(2) 0.031(2) 0.015(2) 0.0075(19) -0.0017(17) -0.002(2) C111 0.023(2) 0.0139(19) 0.020(2) 0.0095(17) 0.0056(18) 0.0007(17) C112 0.023(2) 0.025(2) 0.035(3) 0.015(2) 0.010(2) 0.0016(19) C113 0.027(2) 0.019(2) 0.022(2) 0.0046(19) 0.0025(19) 0.0004(19) C114 0.035(3) 0.062(4) 0.065(4) 0.037(4) 0.014(3) 0.011(3) C115 0.048(4) 0.063(4) 0.028(3) 0.015(3) 0.009(3) 0.025(3) C116 0.037(3) 0.018(2) 0.032(3) 0.008(2) 0.007(2) -0.000(2) C117 0.050(4) 0.025(3) 0.058(4) 0.023(3) 0.013(3) 0.009(3) C118 0.042(3) 0.033(3) 0.053(4) 0.024(3) 0.003(3) 0.008(3) C119 0.030(3) 0.024(2) 0.039(3) 0.018(2) 0.005(2) 0.004(2) C120 0.036(3) 0.031(3) 0.051(4) 0.023(3) -0.006(3) 0.010(2) C121 0.096(6) 0.061(5) 0.033(3) 0.022(3) -0.015(4) -0.008(4) C122 0.049(4) 0.044(4) 0.128(8) 0.022(5) -0.019(5) 0.011(4) C124 0.016(2) 0.021(2) 0.023(2) 0.0113(19) 0.0054(18) 0.0047(17) C125 0.022(2) 0.022(2) 0.028(2) 0.012(2) 0.0074(19) 0.0072(19) C126 0.025(2) 0.025(2) 0.024(2) 0.009(2) 0.009(2) 0.007(2) C127 0.039(3) 0.028(3) 0.031(3) 0.004(2) 0.012(2) -0.003(2) C128 0.037(3) 0.028(3) 0.026(3) 0.010(2) 0.004(2) 0.005(2) C129 0.034(3) 0.030(3) 0.034(3) 0.018(2) 0.014(2) 0.017(2) C130 0.024(2) 0.034(3) 0.042(3) 0.022(2) 0.016(2) 0.017(2) C131 0.016(2) 0.033(3) 0.036(3) 0.019(2) 0.003(2) 0.007(2) C132 0.022(2) 0.023(2) 0.024(2) 0.0153(19) 0.0042(18) 0.0051(19) C133 0.017(2) 0.027(2) 0.025(2) 0.011(2) 0.0037(18) 0.0010(19) C134 0.034(3) 0.050(3) 0.027(3) 0.016(3) -0.001(2) 0.011(3) C135 0.027(3) 0.035(3) 0.043(3) 0.007(3) 0.009(2) -0.006(2) C141 0.022(2) 0.040(3) 0.026(2) 0.014(2) 0.010(2) 0.001(2) C142 0.027(3) 0.038(3) 0.039(3) 0.021(2) 0.012(2) 0.001(2) C143 0.017(2) 0.046(3) 0.047(3) 0.015(3) 0.011(2) -0.003(2) C171 0.022(2) 0.022(2) 0.024(2) 0.0102(19) 0.0085(19) 0.0003(18) C172 0.033(3) 0.025(2) 0.031(3) 0.010(2) 0.015(2) 0.002(2) C173 0.029(3) 0.025(2) 0.029(2) 0.009(2) 0.015(2) 0.003(2) C211 0.016(2) 0.019(2) 0.024(2) 0.0120(18) 0.0109(17) 0.0031(17) C212 0.020(2) 0.024(2) 0.030(2) 0.011(2) 0.0151(19) 0.0033(18) C213 0.025(2) 0.042(3) 0.028(3) 0.017(2) 0.015(2) 0.007(2) C214 0.056(4) 0.061(4) 0.028(3) 0.013(3) 0.015(3) 0.013(3) C215 0.032(3) 0.050(3) 0.048(3) 0.032(3) 0.012(3) 0.015(3) C216 0.031(3) 0.037(3) 0.040(3) 0.023(2) 0.024(2) 0.013(2) C217 0.019(2) 0.039(3) 0.062(4) 0.031(3) 0.022(2) 0.009(2) C218 0.023(3) 0.034(3) 0.054(3) 0.027(3) 0.018(2) 0.010(2) C219 0.016(2) 0.021(2) 0.033(3) 0.014(2) 0.0073(19) 0.0028(18) C220 0.018(2) 0.037(3) 0.034(3) 0.023(2) 0.007(2) 0.010(2) C221 0.035(3) 0.046(3) 0.032(3) 0.009(3) -0.001(2) 0.003(3) C222 0.039(3) 0.052(4) 0.057(4) 0.041(3) 0.026(3) 0.021(3) C224 0.0092(18) 0.0135(19) 0.024(2) 0.0038(17) 0.0003(16) 0.0008(16) C225 0.017(2) 0.015(2) 0.030(2) 0.0034(19) 0.0063(19) 0.0009(17) C226 0.030(3) 0.022(2) 0.030(3) 0.007(2) 0.021(2) 0.005(2) C227 0.048(3) 0.037(3) 0.026(3) 0.008(2) 0.014(2) 0.001(3) C228 0.058(4) 0.059(4) 0.066(4) 0.028(4) 0.047(4) 0.027(3) C229 0.027(3) 0.018(2) 0.044(3) 0.003(2) 0.016(2) 0.0080(19) C230 0.031(3) 0.022(2) 0.044(3) 0.013(2) 0.005(2) 0.010(2) C231 0.028(3) 0.023(2) 0.030(3) 0.011(2) -0.002(2) 0.006(2) C232 0.015(2) 0.0124(19) 0.028(2) 0.0060(18) -0.0005(18) -0.0005(16) C233 0.022(2) 0.023(2) 0.019(2) 0.0106(19) 0.0021(18) 0.0036(19) C234 0.031(3) 0.037(3) 0.041(3) 0.020(3) 0.012(2) 0.003(2) C235 0.030(3) 0.028(2) 0.022(2) 0.010(2) 0.006(2) 0.011(2) C241 0.021(2) 0.018(2) 0.021(2) 0.0071(18) 0.0074(18) 0.0013(18) C242 0.016(2) 0.020(2) 0.027(2) 0.0048(19) 0.0043(18) -0.0060(17) C243 0.031(3) 0.021(2) 0.045(3) 0.018(2) 0.013(2) 0.007(2) C271 0.019(2) 0.028(2) 0.027(2) 0.017(2) 0.0111(18) 0.0032(19) C272 0.034(3) 0.040(3) 0.046(3) 0.026(3) 0.023(3) 0.012(2) C273 0.019(2) 0.024(2) 0.032(3) 0.014(2) 0.0080(19) 0.0025(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo1 . Cl1 . 2.4223(11) yes Mo1 . N11 . 2.003(4) yes Mo1 . N14 . 2.530(4) yes Mo1 . N110 . 1.779(4) yes Mo1 . N123 . 1.767(4) yes Mo2 . Cl2 . 2.4036(11) yes Mo2 . N21 . 1.997(4) yes Mo2 . N24 . 2.520(4) yes Mo2 . N210 . 1.779(4) yes Mo2 . N223 . 1.777(4) yes N11 . C12 . 1.461(6) yes N11 . C19 . 1.456(6) yes N14 . C13 . 1.499(6) yes N14 . C15 . 1.493(6) yes N14 . C141 . 1.511(6) yes N17 . C16 . 1.483(6) yes N17 . C18 . 1.491(5) yes N17 . C171 . 1.510(6) yes N21 . C22 . 1.469(6) yes N21 . C29 . 1.449(6) yes N24 . C23 . 1.483(5) yes N24 . C25 . 1.485(6) yes N24 . C241 . 1.528(6) yes N27 . C26 . 1.477(6) yes N27 . C28 . 1.487(6) yes N27 . C271 . 1.514(5) yes N110 . C111 . 1.402(6) yes N123 . C124 . 1.386(6) yes N210 . C211 . 1.389(6) yes N223 . C224 . 1.388(6) yes C12 . C13 . 1.531(7) yes C12 . H121 . 1.010(4) no C12 . H122 . 0.978(5) no C13 . H131 . 1.001(5) no C13 . H132 . 0.994(5) no C15 . C16 . 1.509(6) yes C15 . H151 . 1.002(5) no C15 . H152 . 0.990(5) no C16 . H161 . 1.002(5) no C16 . H162 . 1.002(5) no C18 . C19 . 1.529(6) yes C18 . H181 . 0.993(5) no C18 . H182 . 0.995(5) no C19 . H191 . 0.999(5) no C19 . H192 . 0.957(5) no C22 . C23 . 1.536(6) yes C22 . H221 . 1.005(4) no C22 . H222 . 0.993(5) no C23 . H231 . 0.989(4) no C23 . H232 . 0.980(5) no C25 . C26 . 1.513(6) yes C25 . H251 . 0.994(5) no C25 . H252 . 0.996(5) no C26 . H261 . 0.984(5) no C26 . H262 . 0.998(4) no C28 . C29 . 1.549(7) yes C28 . H281 . 0.984(5) no C28 . H282 . 1.002(5) no C29 . H291 . 0.989(4) no C29 . H292 . 0.995(5) no C111 . C112 . 1.400(7) yes C111 . C119 . 1.420(7) yes C112 . C113 . 1.523(7) yes C112 . C116 . 1.395(7) yes C113 . C114 . 1.538(8) yes C113 . C115 . 1.514(7) yes C113 . H1131 . 1.006(5) no C114 . H1141 . 1.002(7) no C114 . H1142 . 0.998(7) no C114 . H1143 . 0.982(7) no C115 . H1151 . 0.997(6) no C115 . H1152 . 1.000(7) no C115 . H1153 . 0.977(7) no C116 . C117 . 1.367(8) yes C116 . H1161 . 1.000(5) no C117 . C118 . 1.385(9) yes C117 . H1171 . 0.990(6) no C118 . C119 . 1.400(8) yes C118 . H1181 . 0.995(6) no C119 . C120 . 1.512(8) yes C120 . C121 . 1.515(11) yes C120 . C122 . 1.52(1) yes C120 . H1201 . 0.997(5) no C121 . H1211 . 0.991(7) no C121 . H1212 . 0.985(8) no C121 . H1213 . 0.99(1) no C122 . H1221 . 0.973(9) no C122 . H1222 . 1.022(8) no C122 . H1223 . 1.015(13) no C124 . C125 . 1.425(6) yes C124 . C132 . 1.413(6) yes C125 . C126 . 1.527(7) yes C125 . C129 . 1.396(7) yes C126 . C127 . 1.517(7) yes C126 . C128 . 1.516(7) yes C126 . H1261 . 0.976(5) no C127 . H1271 . 1.012(6) no C127 . H1272 . 0.960(6) no C127 . H1273 . 0.985(6) no C128 . H1281 . 0.996(5) no C128 . H1282 . 1.000(5) no C128 . H1283 . 0.978(6) no C129 . C130 . 1.375(7) yes C129 . H1291 . 0.996(5) no C130 . C131 . 1.375(7) yes C130 . H1301 . 0.997(5) no C131 . C132 . 1.408(7) yes C131 . H1311 . 1.004(5) no C132 . C133 . 1.519(7) yes C133 . C134 . 1.526(7) yes C133 . C135 . 1.535(6) yes C133 . H1331 . 0.992(5) no C134 . H1341 . 0.986(6) no C134 . H1342 . 0.983(6) no C134 . H1343 . 0.999(6) no C135 . H1351 . 0.978(6) no C135 . H1352 . 0.975(6) no C135 . H1353 . 1.009(6) no C141 . C142 . 1.529(8) yes C141 . C143 . 1.536(7) yes C141 . H1411 . 0.996(5) no C142 . H1421 . 0.988(5) no C142 . H1422 . 0.982(6) no C142 . H1423 . 0.997(5) no C143 . H1431 . 0.992(6) no C143 . H1432 . 0.993(6) no C143 . H1433 . 0.989(6) no C171 . C172 . 1.521(7) yes C171 . C173 . 1.528(6) yes C171 . H1711 . 0.996(5) no C172 . H1721 . 0.993(5) no C172 . H1722 . 0.989(5) no C172 . H1723 . 0.979(5) no C173 . H1731 . 0.986(5) no C173 . H1732 . 0.986(5) no C173 . H1733 . 1.008(5) no C211 . C212 . 1.426(6) yes C211 . C219 . 1.413(7) yes C212 . C213 . 1.518(7) yes C212 . C216 . 1.388(7) yes C213 . C214 . 1.521(8) yes C213 . C215 . 1.544(8) yes C213 . H2131 . 0.980(5) no C214 . H2141 . 0.999(7) no C214 . H2142 . 1.007(7) no C214 . H2143 . 0.968(7) no C215 . H2151 . 0.995(6) no C215 . H2152 . 0.991(6) no C215 . H2153 . 0.982(6) no C216 . C217 . 1.391(8) yes C216 . H2161 . 0.985(5) no C217 . C218 . 1.376(8) yes C217 . H2171 . 1.001(5) no C218 . C219 . 1.400(7) yes C218 . H2181 . 0.993(6) no C219 . C220 . 1.511(7) yes C220 . C221 . 1.526(8) yes C220 . C222 . 1.530(7) yes C220 . H2201 . 0.999(5) no C221 . H2211 . 1.006(6) no C221 . H2212 . 0.965(6) no C221 . H2213 . 0.979(7) no C222 . H2221 . 0.985(6) no C222 . H2222 . 0.973(6) no C222 . H2223 . 0.999(7) no C224 . C225 . 1.418(6) yes C224 . C232 . 1.417(7) yes C225 . C226 . 1.522(7) yes C225 . C229 . 1.397(7) yes C226 . C227 . 1.518(8) yes C226 . C228 . 1.529(7) yes C226 . H2261 . 0.999(5) no C227 . H2271 . 0.977(6) no C227 . H2272 . 0.987(6) no C227 . H2273 . 1.014(6) no C228 . H2281 . 0.981(7) no C228 . H2282 . 1.003(7) no C228 . H2283 . 1.003(8) no C229 . C230 . 1.394(8) yes C229 . H2291 . 1.024(5) no C230 . C231 . 1.381(8) yes C230 . H2301 . 0.996(5) no C231 . C232 . 1.394(7) yes C231 . H2311 . 0.993(5) no C232 . C233 . 1.526(6) yes C233 . C234 . 1.527(7) yes C233 . C235 . 1.533(6) yes C233 . H2331 . 0.983(5) no C234 . H2341 . 0.968(6) no C234 . H2342 . 1.003(6) no C234 . H2343 . 0.993(6) no C235 . H2351 . 0.990(5) no C235 . H2352 . 0.981(5) no C235 . H2353 . 0.996(5) no C241 . C242 . 1.524(6) yes C241 . C243 . 1.526(6) yes C241 . H2411 . 0.996(4) no C242 . H2421 . 0.989(4) no C242 . H2422 . 1.009(5) no C242 . H2423 . 0.978(5) no C243 . H2431 . 0.993(5) no C243 . H2432 . 0.995(6) no C243 . H2433 . 0.981(5) no C271 . C272 . 1.540(7) yes C271 . C273 . 1.529(7) yes C271 . H2711 . 0.990(5) no C272 . H2721 . 0.982(5) no C272 . H2722 . 1.000(6) no C272 . H2723 . 1.006(6) no C273 . H2731 . 0.985(5) no C273 . H2732 . 0.989(5) no C273 . H2733 . 0.996(5) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 . Mo1 . N11 . 148.58(11) yes Cl1 . Mo1 . N14 . 82.86(9) yes N11 . Mo1 . N14 . 73.64(14) yes Cl1 . Mo1 . N110 . 101.89(13) yes N11 . Mo1 . N110 . 99.95(16) yes N14 . Mo1 . N110 . 93.10(15) yes Cl1 . Mo1 . N123 . 96.12(12) yes N11 . Mo1 . N123 . 100.91(16) yes N14 . Mo1 . N123 . 164.25(15) yes N110 . Mo1 . N123 . 102.46(17) yes Cl2 . Mo2 . N21 . 147.47(12) yes Cl2 . Mo2 . N24 . 81.14(8) yes N21 . Mo2 . N24 . 74.20(14) yes Cl2 . Mo2 . N210 . 100.27(12) yes N21 . Mo2 . N210 . 101.27(16) yes N24 . Mo2 . N210 . 91.56(15) yes Cl2 . Mo2 . N223 . 94.96(11) yes N21 . Mo2 . N223 . 103.51(16) yes N24 . Mo2 . N223 . 165.28(14) yes N210 . Mo2 . N223 . 103.11(17) yes Mo1 . N11 . C12 . 120.9(3) yes Mo1 . N11 . C19 . 114.8(3) yes C12 . N11 . C19 . 114.1(4) yes Mo1 . N14 . C13 . 97.5(3) yes Mo1 . N14 . C15 . 109.3(3) yes C13 . N14 . C15 . 109.6(4) yes Mo1 . N14 . C141 . 118.8(3) yes C13 . N14 . C141 . 112.4(4) yes C15 . N14 . C141 . 108.6(4) yes C16 . N17 . C18 . 111.8(4) yes C16 . N17 . C171 . 108.5(3) yes C18 . N17 . C171 . 113.1(3) yes Mo2 . N21 . C22 . 120.5(3) yes Mo2 . N21 . C29 . 115.1(3) yes C22 . N21 . C29 . 114.2(4) yes Mo2 . N24 . C23 . 97.0(3) yes Mo2 . N24 . C25 . 109.9(3) yes C23 . N24 . C25 . 110.2(4) yes Mo2 . N24 . C241 . 118.6(3) yes C23 . N24 . C241 . 112.1(3) yes C25 . N24 . C241 . 108.5(3) yes C26 . N27 . C28 . 111.4(4) yes C26 . N27 . C271 . 109.5(3) yes C28 . N27 . C271 . 111.3(3) yes Mo1 . N110 . C111 . 154.6(3) yes Mo1 . N123 . C124 . 161.5(3) yes Mo2 . N210 . C211 . 160.5(3) yes Mo2 . N223 . C224 . 156.2(3) yes N11 . C12 . C13 . 112.9(4) yes N11 . C12 . H121 . 107.6(4) no C13 . C12 . H121 . 107.6(4) no N11 . C12 . H122 . 110.2(4) no C13 . C12 . H122 . 109.6(4) no H121 . C12 . H122 . 108.8(4) no N14 . C13 . C12 . 109.9(4) yes N14 . C13 . H131 . 108.3(4) no C12 . C13 . H131 . 109.8(4) no N14 . C13 . H132 . 109.6(4) no C12 . C13 . H132 . 111.0(4) no H131 . C13 . H132 . 108.2(4) no N14 . C15 . C16 . 115.1(4) yes N14 . C15 . H151 . 107.6(4) no C16 . C15 . H151 . 108.8(4) no N14 . C15 . H152 . 108.3(4) no C16 . C15 . H152 . 108.3(4) no H151 . C15 . H152 . 108.5(4) no N17 . C16 . C15 . 115.1(4) yes N17 . C16 . H161 . 108.8(4) no C15 . C16 . H161 . 108.1(4) no N17 . C16 . H162 . 109.2(4) no C15 . C16 . H162 . 107.9(4) no H161 . C16 . H162 . 107.6(4) no N17 . C18 . C19 . 108.3(4) yes N17 . C18 . H181 . 109.6(4) no C19 . C18 . H181 . 111.0(4) no N17 . C18 . H182 . 110.4(4) no C19 . C18 . H182 . 108.7(4) no H181 . C18 . H182 . 108.8(4) no N11 . C19 . C18 . 111.5(4) yes N11 . C19 . H191 . 107.3(4) no C18 . C19 . H191 . 107.7(4) no N11 . C19 . H192 . 109.0(4) no C18 . C19 . H192 . 110.0(4) no H191 . C19 . H192 . 111.5(5) no N21 . C22 . C23 . 111.9(3) yes N21 . C22 . H221 . 108.3(4) no C23 . C22 . H221 . 109.2(4) no N21 . C22 . H222 . 109.4(4) no C23 . C22 . H222 . 109.9(4) no H221 . C22 . H222 . 108.1(4) no N24 . C23 . C22 . 111.4(3) yes N24 . C23 . H231 . 108.3(4) no C22 . C23 . H231 . 108.7(4) no N24 . C23 . H232 . 108.9(4) no C22 . C23 . H232 . 109.1(4) no H231 . C23 . H232 . 110.4(4) no N24 . C25 . C26 . 116.2(4) yes N24 . C25 . H251 . 107.5(4) no C26 . C25 . H251 . 108.4(4) no N24 . C25 . H252 . 107.0(4) no C26 . C25 . H252 . 108.9(4) no H251 . C25 . H252 . 108.6(4) no N27 . C26 . C25 . 114.1(4) yes N27 . C26 . H261 . 110.6(4) no C25 . C26 . H261 . 107.0(4) no N27 . C26 . H262 . 109.4(4) no C25 . C26 . H262 . 106.3(4) no H261 . C26 . H262 . 109.3(4) no N27 . C28 . C29 . 107.7(4) yes N27 . C28 . H281 . 109.6(4) no C29 . C28 . H281 . 111.8(4) no N27 . C28 . H282 . 108.4(4) no C29 . C28 . H282 . 110.3(4) no H281 . C28 . H282 . 109.0(4) no N21 . C29 . C28 . 110.9(4) yes N21 . C29 . H291 . 107.7(4) no C28 . C29 . H291 . 110.6(4) no N21 . C29 . H292 . 107.5(4) no C28 . C29 . H292 . 111.0(4) no H291 . C29 . H292 . 109.1(4) no N110 . C111 . C112 . 119.6(4) yes N110 . C111 . C119 . 119.9(4) yes C112 . C111 . C119 . 120.5(4) yes C111 . C112 . C113 . 121.9(4) yes C111 . C112 . C116 . 119.4(5) yes C113 . C112 . C116 . 118.7(4) yes C112 . C113 . C114 . 111.0(4) yes C112 . C113 . C115 . 112.8(4) yes C114 . C113 . C115 . 110.6(5) yes C112 . C113 . H1131 . 104.6(4) no C114 . C113 . H1131 . 109.6(5) no C115 . C113 . H1131 . 107.9(5) no C113 . C114 . H1141 . 109.7(6) no C113 . C114 . H1142 . 109.4(6) no H1141 . C114 . H1142 . 107.9(6) no C113 . C114 . H1143 . 111.1(6) no H1141 . C114 . H1143 . 109.1(7) no H1142 . C114 . H1143 . 109.5(6) no C113 . C115 . H1151 . 109.2(5) no C113 . C115 . H1152 . 108.5(6) no H1151 . C115 . H1152 . 108.2(6) no C113 . C115 . H1153 . 111.1(5) no H1151 . C115 . H1153 . 110.0(7) no H1152 . C115 . H1153 . 109.8(6) no C112 . C116 . C117 . 120.8(5) yes C112 . C116 . H1161 . 120.0(5) no C117 . C116 . H1161 . 119.2(5) no C116 . C117 . C118 . 120.1(5) yes C116 . C117 . H1171 . 120.1(6) no C118 . C117 . H1171 . 119.8(6) no C117 . C118 . C119 . 121.7(6) yes C117 . C118 . H1181 . 120.9(6) no C119 . C118 . H1181 . 117.4(6) no C111 . C119 . C118 . 117.5(5) yes C111 . C119 . C120 . 122.5(5) yes C118 . C119 . C120 . 120.0(5) yes C119 . C120 . C121 . 110.5(5) yes C119 . C120 . C122 . 113.0(6) yes C121 . C120 . C122 . 111.8(7) yes C119 . C120 . H1201 . 107.8(5) no C121 . C120 . H1201 . 108.9(6) no C122 . C120 . H1201 . 104.5(6) no C120 . C121 . H1211 . 109.6(8) no C120 . C121 . H1212 . 109.6(8) no H1211 . C121 . H1212 . 109.7(7) no C120 . C121 . H1213 . 109.3(6) no H1211 . C121 . H1213 . 109.1(9) no H1212 . C121 . H1213 . 109.6(9) no C120 . C122 . H1221 . 113.3(8) no C120 . C122 . H1222 . 110.0(7) no H1221 . C122 . H1222 . 108.2(9) no C120 . C122 . H1223 . 111.2(8) no H1221 . C122 . H1223 . 108.8(9) no H1222 . C122 . H1223 . 105.0(9) no N123 . C124 . C125 . 119.2(4) yes N123 . C124 . C132 . 119.8(4) yes C125 . C124 . C132 . 120.9(4) yes C124 . C125 . C126 . 122.7(4) yes C124 . C125 . C129 . 117.7(4) yes C126 . C125 . C129 . 119.6(4) yes C125 . C126 . C127 . 111.4(4) yes C125 . C126 . C128 . 111.1(4) yes C127 . C126 . C128 . 111.1(4) yes C125 . C126 . H1261 . 106.0(4) no C127 . C126 . H1261 . 108.5(4) no C128 . C126 . H1261 . 108.5(5) no C126 . C127 . H1271 . 107.0(5) no C126 . C127 . H1272 . 109.8(5) no H1271 . C127 . H1272 . 110.1(5) no C126 . C127 . H1273 . 109.3(5) no H1271 . C127 . H1273 . 108.0(5) no H1272 . C127 . H1273 . 112.4(6) no C126 . C128 . H1281 . 109.0(5) no C126 . C128 . H1282 . 109.1(4) no H1281 . C128 . H1282 . 108.2(5) no C126 . C128 . H1283 . 110.9(5) no H1281 . C128 . H1283 . 110.0(5) no H1282 . C128 . H1283 . 109.7(5) no C125 . C129 . C130 . 121.9(5) yes C125 . C129 . H1291 . 120.8(5) no C130 . C129 . H1291 . 117.2(5) no C129 . C130 . C131 . 120.0(4) yes C129 . C130 . H1301 . 120.2(5) no C131 . C130 . H1301 . 119.8(5) no C130 . C131 . C132 . 121.7(4) yes C130 . C131 . H1311 . 117.5(5) no C132 . C131 . H1311 . 120.7(5) no C124 . C132 . C131 . 117.7(4) yes C124 . C132 . C133 . 122.6(4) yes C131 . C132 . C133 . 119.7(4) yes C132 . C133 . C134 . 112.2(4) yes C132 . C133 . C135 . 112.2(4) yes C134 . C133 . C135 . 109.4(4) yes C132 . C133 . H1331 . 106.1(4) no C134 . C133 . H1331 . 109.7(4) no C135 . C133 . H1331 . 107.2(4) no C133 . C134 . H1341 . 109.7(5) no C133 . C134 . H1342 . 109.6(5) no H1341 . C134 . H1342 . 110.4(6) no C133 . C134 . H1343 . 108.8(5) no H1341 . C134 . H1343 . 109.1(5) no H1342 . C134 . H1343 . 109.3(6) no C133 . C135 . H1351 . 109.5(5) no C133 . C135 . H1352 . 110.0(5) no H1351 . C135 . H1352 . 111.8(6) no C133 . C135 . H1353 . 107.5(5) no H1351 . C135 . H1353 . 108.9(5) no H1352 . C135 . H1353 . 109.2(5) no N14 . C141 . C142 . 113.2(4) yes N14 . C141 . C143 . 113.3(4) yes C142 . C141 . C143 . 109.3(4) yes N14 . C141 . H1411 . 105.7(4) no C142 . C141 . H1411 . 106.3(5) no C143 . C141 . H1411 . 108.5(5) no C141 . C142 . H1421 . 109.7(5) no C141 . C142 . H1422 . 109.3(5) no H1421 . C142 . H1422 . 110.3(5) no C141 . C142 . H1423 . 109.0(4) no H1421 . C142 . H1423 . 109.0(5) no H1422 . C142 . H1423 . 109.5(6) no C141 . C143 . H1431 . 110.4(5) no C141 . C143 . H1432 . 109.4(5) no H1431 . C143 . H1432 . 109.0(5) no C141 . C143 . H1433 . 109.3(4) no H1431 . C143 . H1433 . 109.4(6) no H1432 . C143 . H1433 . 109.3(6) no N17 . C171 . C172 . 114.2(4) yes N17 . C171 . C173 . 111.2(4) yes C172 . C171 . C173 . 110.1(4) yes N17 . C171 . H1711 . 106.0(4) no C172 . C171 . H1711 . 104.3(4) no C173 . C171 . H1711 . 110.7(4) no C171 . C172 . H1721 . 108.8(5) no C171 . C172 . H1722 . 109.0(4) no H1721 . C172 . H1722 . 109.2(5) no C171 . C172 . H1723 . 109.2(4) no H1721 . C172 . H1723 . 110.1(5) no H1722 . C172 . H1723 . 110.5(5) no C171 . C173 . H1731 . 110.8(4) no C171 . C173 . H1732 . 110.3(5) no H1731 . C173 . H1732 . 110.1(5) no C171 . C173 . H1733 . 109.0(4) no H1731 . C173 . H1733 . 108.3(5) no H1732 . C173 . H1733 . 108.3(5) no N210 . C211 . C212 . 118.9(4) yes N210 . C211 . C219 . 120.2(4) yes C212 . C211 . C219 . 120.9(4) yes C211 . C212 . C213 . 121.6(4) yes C211 . C212 . C216 . 118.0(5) yes C213 . C212 . C216 . 120.3(4) yes C212 . C213 . C214 . 112.9(5) yes C212 . C213 . C215 . 110.5(4) yes C214 . C213 . C215 . 109.8(5) yes C212 . C213 . H2131 . 106.0(4) no C214 . C213 . H2131 . 108.3(5) no C215 . C213 . H2131 . 109.2(5) no C213 . C214 . H2141 . 109.2(6) no C213 . C214 . H2142 . 109.1(6) no H2141 . C214 . H2142 . 107.4(6) no C213 . C214 . H2143 . 110.7(5) no H2141 . C214 . H2143 . 110.5(7) no H2142 . C214 . H2143 . 109.9(7) no C213 . C215 . H2151 . 108.9(5) no C213 . C215 . H2152 . 109.5(5) no H2151 . C215 . H2152 . 109.0(5) no C213 . C215 . H2153 . 109.7(5) no H2151 . C215 . H2153 . 109.7(6) no H2152 . C215 . H2153 . 110.0(6) no C212 . C216 . C217 . 121.7(5) yes C212 . C216 . H2161 . 117.3(5) no C217 . C216 . H2161 . 121.0(5) no C216 . C217 . C218 . 119.5(5) yes C216 . C217 . H2171 . 120.2(5) no C218 . C217 . H2171 . 120.3(6) no C217 . C218 . C219 . 122.1(5) yes C217 . C218 . H2181 . 120.9(5) no C219 . C218 . H2181 . 117.0(5) no C211 . C219 . C218 . 117.7(5) yes C211 . C219 . C220 . 122.4(4) yes C218 . C219 . C220 . 119.8(5) yes C219 . C220 . C221 . 111.3(4) yes C219 . C220 . C222 . 112.4(4) yes C221 . C220 . C222 . 110.9(5) yes C219 . C220 . H2201 . 105.9(4) no C221 . C220 . H2201 . 109.0(5) no C222 . C220 . H2201 . 107.2(4) no C220 . C221 . H2211 . 107.2(5) no C220 . C221 . H2212 . 109.2(5) no H2211 . C221 . H2212 . 110.2(6) no C220 . C221 . H2213 . 108.5(5) no H2211 . C221 . H2213 . 109.0(6) no H2212 . C221 . H2213 . 112.5(6) no C220 . C222 . H2221 . 108.7(5) no C220 . C222 . H2222 . 109.1(5) no H2221 . C222 . H2222 . 111.4(6) no C220 . C222 . H2223 . 108.3(5) no H2221 . C222 . H2223 . 109.2(5) no H2222 . C222 . H2223 . 110.2(6) no N223 . C224 . C225 . 119.4(4) yes N223 . C224 . C232 . 120.1(4) yes C225 . C224 . C232 . 120.4(4) yes C224 . C225 . C226 . 120.5(4) yes C224 . C225 . C229 . 118.6(5) yes C226 . C225 . C229 . 120.9(4) yes C225 . C226 . C227 . 110.5(4) yes C225 . C226 . C228 . 113.2(5) yes C227 . C226 . C228 . 110.8(5) yes C225 . C226 . H2261 . 109.9(4) no C227 . C226 . H2261 . 107.1(5) no C228 . C226 . H2261 . 105.0(4) no C226 . C227 . H2271 . 111.2(5) no C226 . C227 . H2272 . 109.6(5) no H2271 . C227 . H2272 . 110.9(5) no C226 . C227 . H2273 . 108.6(4) no H2271 . C227 . H2273 . 108.6(6) no H2272 . C227 . H2273 . 107.8(5) no C226 . C228 . H2281 . 112.0(6) no C226 . C228 . H2282 . 109.6(5) no H2281 . C228 . H2282 . 109.2(7) no C226 . C228 . H2283 . 109.4(6) no H2281 . C228 . H2283 . 109.1(6) no H2282 . C228 . H2283 . 107.4(7) no C225 . C229 . C230 . 120.9(5) yes C225 . C229 . H2291 . 121.1(5) no C230 . C229 . H2291 . 118.0(5) no C229 . C230 . C231 . 120.0(5) yes C229 . C230 . H2301 . 119.1(5) no C231 . C230 . H2301 . 120.9(6) no C230 . C231 . C232 . 121.4(5) yes C230 . C231 . H2311 . 117.9(5) no C232 . C231 . H2311 . 120.6(5) no C224 . C232 . C231 . 118.5(4) yes C224 . C232 . C233 . 122.6(4) yes C231 . C232 . C233 . 118.7(4) yes C232 . C233 . C234 . 112.2(4) yes C232 . C233 . C235 . 110.6(4) yes C234 . C233 . C235 . 110.2(4) yes C232 . C233 . H2331 . 109.3(4) no C234 . C233 . H2331 . 106.3(4) no C235 . C233 . H2331 . 108.2(4) no C233 . C234 . H2341 . 110.4(5) no C233 . C234 . H2342 . 108.3(5) no H2341 . C234 . H2342 . 110.2(5) no C233 . C234 . H2343 . 108.5(5) no H2341 . C234 . H2343 . 111.1(5) no H2342 . C234 . H2343 . 108.2(5) no C233 . C235 . H2351 . 109.5(4) no C233 . C235 . H2352 . 110.0(4) no H2351 . C235 . H2352 . 110.2(5) no C233 . C235 . H2353 . 108.4(4) no H2351 . C235 . H2353 . 109.0(5) no H2352 . C235 . H2353 . 109.7(5) no N24 . C241 . C242 . 113.1(4) yes N24 . C241 . C243 . 113.6(4) yes C242 . C241 . C243 . 109.1(4) yes N24 . C241 . H2411 . 103.3(3) no C242 . C241 . H2411 . 110.7(4) no C243 . C241 . H2411 . 106.9(4) no C241 . C242 . H2421 . 110.1(4) no C241 . C242 . H2422 . 108.7(4) no H2421 . C242 . H2422 . 108.0(4) no C241 . C242 . H2423 . 110.5(4) no H2421 . C242 . H2423 . 110.5(5) no H2422 . C242 . H2423 . 108.9(5) no C241 . C243 . H2431 . 109.0(5) no C241 . C243 . H2432 . 108.8(4) no H2431 . C243 . H2432 . 108.8(5) no C241 . C243 . H2433 . 110.5(4) no H2431 . C243 . H2433 . 110.0(5) no H2432 . C243 . H2433 . 109.8(5) no N27 . C271 . C272 . 114.1(4) yes N27 . C271 . C273 . 111.7(4) yes C272 . C271 . C273 . 109.5(4) yes N27 . C271 . H2711 . 106.2(4) no C272 . C271 . H2711 . 104.5(4) no C273 . C271 . H2711 . 110.5(4) no C271 . C272 . H2721 . 111.2(5) no C271 . C272 . H2722 . 110.0(5) no H2721 . C272 . H2722 . 109.4(5) no C271 . C272 . H2723 . 109.9(5) no H2721 . C272 . H2723 . 108.9(5) no H2722 . C272 . H2723 . 107.5(5) no C271 . C273 . H2731 . 110.2(4) no C271 . C273 . H2732 . 109.1(4) no H2731 . C273 . H2732 . 109.9(5) no C271 . C273 . H2733 . 109.2(4) no H2731 . C273 . H2733 . 109.4(4) no H2732 . C273 . H2733 . 109.0(5) no