data_4060227 _publ_section_title ; Metal-Assisted Regio- and Stereospecific Insertion of Alkynes into a C-H Bond, L eading to Functionalized Diphosphane Ligands. Javier Ruiz, Roberto Quesada, Víc tor Riera, Eduardo Castellano, and Oscar Piro Organometallics; 2004; 23(2) pp 17 5 - 177; (Communication) ; _chemical_formula_sum 'C39 H36.64 Mn N O7.32 P2' _cell_length_a 14.461(1) _cell_length_b 10.313(1) _cell_length_c 25.063(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.902(1) _cell_angle_gamma 90.00 _cell_volume 3737.34 _symmetry_space_group_name_H-M 'P2~1~/c' loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_Uiso_or_Biso Mn ? ? 0.287381(19) -0.01508(3) 0.699497(11) 1 0.01789(10) N ? ? 0.17551(11) 0.18878(16) 0.76105(6) 1 0.0250(4) P1 ? ? 0.21411(3) 0.01880(4) 0.616258(18) 1 0.01733(12) P2 ? ? 0.36690(3) 0.14136(4) 0.651345(17) 1 0.01604(12) O1 ? ? 0.15833(11) -0.21390(16) 0.74098(6) 1 0.0403(4) O2 ? ? 0.40987(11) -0.21890(14) 0.65581(6) 1 0.0358(4) O3 ? ? 0.40447(11) -0.00277(14) 0.79749(6) 1 0.0350(4) O7 ? ? 0.19610(9) 0.12567(13) 0.47876(5) 1 0.0269(3) O6 ? ? 0.16452(9) 0.31188(13) 0.52201(5) 1 0.0252(3) O5 ? ? 0.31853(10) 0.36362(14) 0.44925(5) 1 0.0299(3) O4 ? ? 0.47072(9) 0.37631(14) 0.46905(5) 1 0.0291(3) C1 ? ? 0.20765(14) -0.1364(2) 0.72458(8) 1 0.0259(4) C2 ? ? 0.36145(14) -0.14014(19) 0.67101(7) 1 0.0235(4) C3 ? ? 0.36086(14) -0.00956(18) 0.75918(8) 1 0.0236(4) C4 ? ? 0.21509(13) 0.11742(19) 0.73456(7) 1 0.0213(4) C5 ? ? 0.12856(14) 0.2668(2) 0.80143(8) 1 0.0318(5) C6 ? ? 0.05456(17) 0.1798(3) 0.82510(10) 1 0.0482(7) H6A ? ? 0.0100 0.1549 0.7971 1 0.072 H6B ? ? 0.0225 0.2267 0.8533 1 0.072 H6C ? ? 0.0836 0.1018 0.8401 1 0.072 C7 ? ? 0.20042(17) 0.3048(3) 0.84341(9) 1 0.0479(7) H7A ? ? 0.2275 0.2264 0.8593 1 0.072 H7B ? ? 0.1710 0.3564 0.8712 1 0.072 H7C ? ? 0.2492 0.3561 0.8268 1 0.072 C8 ? ? 0.0871(2) 0.3847(3) 0.77378(11) 1 0.0547(7) H8A ? ? 0.1363 0.4345 0.7568 1 0.082 H8B ? ? 0.0562 0.4392 0.8001 1 0.082 H8C ? ? 0.0420 0.3565 0.7466 1 0.082 C9 ? ? 0.29482(12) 0.13386(17) 0.59425(7) 1 0.0170(4) C10 ? ? 0.30260(12) 0.20562(17) 0.54575(7) 1 0.0182(4) C14 ? ? 0.21710(13) 0.20839(18) 0.51069(7) 1 0.0198(4) C15 ? ? 0.08195(15) 0.3255(2) 0.48923(9) 1 0.0375(5) H15A ? ? 0.0993 0.3401 0.4521 1 0.056 H15B ? ? 0.0457 0.3994 0.5018 1 0.056 H15C ? ? 0.0449 0.2462 0.4915 1 0.056 C11 ? ? 0.37918(13) 0.26959(18) 0.52940(7) 1 0.0216(4) H11 ? ? 0.4328 0.2681 0.5518 1 0.026 C12 ? ? 0.38329(13) 0.34003(18) 0.47944(7) 1 0.0218(4) C13 ? ? 0.48332(16) 0.4470(2) 0.41991(8) 1 0.0363(5) H13A ? ? 0.4600 0.3951 0.3898 1 0.054 H13B ? ? 0.5493 0.4648 0.4152 1 0.054 H13C ? ? 0.4492 0.5290 0.4214 1 0.054 C111 ? ? 0.21429(13) -0.12963(18) 0.57626(7) 1 0.0200(4) C112 ? ? 0.27525(14) -0.14582(19) 0.53426(7) 1 0.0238(4) H112 ? ? 0.3113 -0.0747 0.5225 1 0.029 C113 ? ? 0.28330(15) -0.2662(2) 0.50957(8) 1 0.0297(5) H113 ? ? 0.3258 -0.2771 0.4814 1 0.036 C114 ? ? 0.23022(16) -0.3698(2) 0.52561(8) 1 0.0317(5) H114 ? ? 0.2359 -0.4514 0.5084 1 0.038 C115 ? ? 0.16849(15) -0.3545(2) 0.56704(8) 1 0.0295(5) H115 ? ? 0.1311 -0.4252 0.5779 1 0.035 C116 ? ? 0.16183(14) -0.23554(19) 0.59250(8) 1 0.0257(4) H116 ? ? 0.1208 -0.2261 0.6215 1 0.031 C121 ? ? 0.09685(12) 0.08526(18) 0.60879(7) 1 0.0206(4) C122 ? ? 0.02694(13) 0.0284(2) 0.57797(8) 1 0.0253(4) H122 ? ? 0.0378 -0.0522 0.5608 1 0.030 C123 ? ? -0.05880(14) 0.0888(2) 0.57222(9) 1 0.0319(5) H123 ? ? -0.1061 0.0494 0.5510 1 0.038 C124 ? ? -0.07547(14) 0.2061(2) 0.59719(9) 1 0.0346(5) H124 ? ? -0.1340 0.2471 0.5933 1 0.042 C125 ? ? -0.00631(14) 0.2632(2) 0.62796(8) 1 0.0335(5) H125 ? ? -0.0177 0.3433 0.6454 1 0.040 C126 ? ? 0.07923(14) 0.2043(2) 0.63348(8) 1 0.0266(4) H126 ? ? 0.1265 0.2451 0.6542 1 0.032 C211 ? ? 0.48740(12) 0.11863(17) 0.63230(7) 1 0.0177(4) C212 ? ? 0.50820(14) 0.01677(18) 0.59751(8) 1 0.0225(4) H212 ? ? 0.4599 -0.0372 0.5841 1 0.027 C213 ? ? 0.59834(14) -0.00609(19) 0.58242(8) 1 0.0269(5) H213 ? ? 0.6117 -0.0761 0.5592 1 0.032 C214 ? ? 0.66925(14) 0.0733(2) 0.60123(8) 1 0.0271(4) H214 ? ? 0.7313 0.0568 0.5912 1 0.033 C215 ? ? 0.64964(13) 0.1759(2) 0.63442(8) 1 0.0266(4) H215 ? ? 0.6981 0.2311 0.6467 1 0.032 C216 ? ? 0.55940(13) 0.19916(19) 0.65009(7) 1 0.0218(4) H216 ? ? 0.5465 0.2701 0.6730 1 0.026 C221 ? ? 0.36272(12) 0.30166(18) 0.68169(7) 1 0.0182(4) C222 ? ? 0.40155(13) 0.32121(19) 0.73263(7) 1 0.0204(4) H222 ? ? 0.4351 0.2531 0.7496 1 0.025 C223 ? ? 0.39142(13) 0.43887(19) 0.75838(8) 1 0.0247(4) H223 ? ? 0.4185 0.4518 0.7928 1 0.030 C224 ? ? 0.34184(15) 0.53775(19) 0.73399(8) 1 0.0275(5) H224 ? ? 0.3348 0.6185 0.7517 1 0.033 C225 ? ? 0.30241(15) 0.51950(19) 0.68384(8) 1 0.0277(5) H225 ? ? 0.2685 0.5877 0.6673 1 0.033 C226 ? ? 0.31235(13) 0.40172(18) 0.65769(7) 1 0.0215(4) H226 ? ? 0.2848 0.3893 0.6234 1 0.026 O1W ? ? 0.2221(4) 0.5291(6) 0.3797(2) 0.322(7) 0.056(2)