data_wt1587 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H54 F6 N6 O P Re' _chemical_formula_sum 'C50 H54 F6 N6 O P Re' _chemical_formula_weight 1086.16 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Re' 'Re' -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.515(2) _cell_length_b 14.369(2) _cell_length_c 16.693(3) _cell_angle_alpha 83.00(2) _cell_angle_beta 72.52(2) _cell_angle_gamma 68.00(2) _cell_volume 2654.6(7) _cell_formula_units_Z 2 _cell_measurement_temperature 301(2) _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1096 _exptl_absorpt_coefficient_mu 2.379 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 301(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15754 _diffrn_reflns_av_R_equivalents 0.0209 _diffrn_reflns_av_sigmaI/netI 0.0370 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _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 1.83 _diffrn_reflns_theta_max 25.68 _reflns_number_total 9873 _reflns_number_gt 8122 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (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^)+(0.0936P)^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 ride-on _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9873 _refine_ls_number_parameters 517 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0563 _refine_ls_R_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.1303 _refine_ls_wR_factor_gt 0.1231 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _refine_ls_shift/su_max 0.001 _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 C1 C 0.3176(6) -0.0359(5) 0.7558(5) 0.0887(19) Uani 1 1 d . . . H1 H 0.3175 -0.0638 0.7084 0.106 Uiso 1 1 calc R . . C2 C 0.3892(8) -0.0955(6) 0.8070(6) 0.111(3) Uani 1 1 d . . . H2 H 0.4361 -0.1620 0.7931 0.134 Uiso 1 1 calc R . . C3 C 0.3904(8) -0.0563(7) 0.8772(6) 0.116(3) Uani 1 1 d . . . H3 H 0.4395 -0.0950 0.9103 0.139 Uiso 1 1 calc R . . C4 C 0.3164(7) 0.0430(7) 0.8984(5) 0.105(2) Uani 1 1 d . . . H4 H 0.3122 0.0707 0.9472 0.126 Uiso 1 1 calc R . . C5 C 0.2488(5) 0.0997(5) 0.8445(4) 0.0738(15) Uani 1 1 d . . . C6 C 0.1715(6) 0.2056(5) 0.8594(4) 0.0783(16) Uani 1 1 d . . . C7 C 0.1591(8) 0.2598(7) 0.9279(5) 0.112(3) Uani 1 1 d . . . H7 H 0.2013 0.2287 0.9671 0.135 Uiso 1 1 calc R . . C8 C 0.0854(11) 0.3581(8) 0.9375(7) 0.136(4) Uani 1 1 d . . . H8 H 0.0772 0.3947 0.9826 0.163 Uiso 1 1 calc R . . C9 C 0.0245(9) 0.4011(7) 0.8801(6) 0.125(3) Uani 1 1 d . . . H9 H -0.0275 0.4675 0.8864 0.150 Uiso 1 1 calc R . . C10 C 0.0385(6) 0.3475(5) 0.8120(5) 0.0867(19) Uani 1 1 d . . . H10 H -0.0033 0.3788 0.7727 0.104 Uiso 1 1 calc R . . C11 C -0.0021(6) 0.1281(4) 0.7562(4) 0.0671(14) Uani 1 1 d . . . C12 C -0.2072(6) 0.1181(6) 0.8331(4) 0.0824(18) Uani 1 1 d . . . C13 C -0.2326(7) 0.0308(7) 0.8435(5) 0.097(2) Uani 1 1 d . . . C14 C -0.3502(9) 0.0413(9) 0.8840(5) 0.115(3) Uani 1 1 d . . . H14 H -0.3723 -0.0148 0.8908 0.138 Uiso 1 1 calc R . . C15 C -0.4328(9) 0.1285(12) 0.9136(6) 0.133(4) Uani 1 1 d . . . H15 H -0.5108 0.1318 0.9408 0.160 Uiso 1 1 calc R . . C16 C -0.4062(8) 0.2120(10) 0.9052(6) 0.134(4) Uani 1 1 d . . . H16 H -0.4655 0.2716 0.9281 0.161 Uiso 1 1 calc R . . C17 C -0.2896(7) 0.2110(7) 0.8622(4) 0.099(2) Uani 1 1 d . . . C18 C -0.1419(10) -0.0667(7) 0.8067(8) 0.137(4) Uani 1 1 d . . . H18A H -0.1209 -0.1127 0.8511 0.206 Uiso 1 1 calc R . . H18B H -0.0716 -0.0559 0.7708 0.206 Uiso 1 1 calc R . . H18C H -0.1750 -0.0942 0.7746 0.206 Uiso 1 1 calc R . . C19 C -0.2544(11) 0.3020(8) 0.8505(7) 0.148(4) Uani 1 1 d . . . H19A H -0.2185 0.3030 0.8936 0.222 Uiso 1 1 calc R . . H19B H -0.3244 0.3615 0.8539 0.222 Uiso 1 1 calc R . . H19C H -0.1978 0.2997 0.7965 0.222 Uiso 1 1 calc R . . C20 C 0.1900(5) 0.0679(4) 0.6042(4) 0.0677(14) Uani 1 1 d . . . C21 C 0.2223(7) -0.0478(4) 0.4888(4) 0.0788(17) Uani 1 1 d . . . C22 C 0.2998(8) -0.0523(5) 0.4076(5) 0.098(2) Uani 1 1 d . . . C23 C 0.2951(10) -0.1195(8) 0.3513(5) 0.122(3) Uani 1 1 d . . . H23 H 0.3431 -0.1262 0.2962 0.146 Uiso 1 1 calc R . . C24 C 0.2214(13) -0.1723(8) 0.3786(8) 0.141(4) Uani 1 1 d . . . H24 H 0.2219 -0.2157 0.3414 0.170 Uiso 1 1 calc R . . C25 C 0.1492(12) -0.1657(7) 0.4549(7) 0.141(4) Uani 1 1 d . . . H25 H 0.1001 -0.2037 0.4698 0.170 Uiso 1 1 calc R . . C26 C 0.1448(8) -0.1042(6) 0.5125(5) 0.101(2) Uani 1 1 d . . . C27 C 0.3798(9) 0.0070(8) 0.3848(7) 0.142(4) Uani 1 1 d . . . H27A H 0.3425 0.0688 0.3582 0.212 Uiso 1 1 calc R . . H27B H 0.4547 -0.0308 0.3468 0.212 Uiso 1 1 calc R . . H27C H 0.3939 0.0213 0.4346 0.212 Uiso 1 1 calc R . . C28 C 0.0624(10) -0.0966(8) 0.6001(6) 0.136(3) Uani 1 1 d . . . H28A H 0.0050 -0.1268 0.6023 0.204 Uiso 1 1 calc R . . H28B H 0.0212 -0.0272 0.6153 0.204 Uiso 1 1 calc R . . H28C H 0.1085 -0.1308 0.6386 0.204 Uiso 1 1 calc R . . C29 C 0.2875(5) 0.2054(4) 0.6375(4) 0.0669(13) Uani 1 1 d . . . C30 C 0.4412(6) 0.2821(5) 0.5810(4) 0.099(2) Uiso 1 1 d G . . C31 C 0.5062(7) 0.2769(5) 0.4969(4) 0.113(3) Uiso 1 1 d G . . C32 C 0.5848(7) 0.3288(7) 0.4680(4) 0.181(6) Uiso 1 1 d G . . H32 H 0.6283 0.3253 0.4117 0.218 Uiso 1 1 calc R . . C33 C 0.5983(7) 0.3858(6) 0.5232(6) 0.174(5) Uiso 1 1 d G . . H33 H 0.6509 0.4205 0.5039 0.209 Uiso 1 1 calc R . . C34 C 0.5333(8) 0.3910(6) 0.6073(6) 0.196(6) Uiso 1 1 d G . . H34 H 0.5424 0.4292 0.6442 0.236 Uiso 1 1 calc R . . C35 C 0.4547(7) 0.3391(6) 0.6362(4) 0.141(4) Uiso 1 1 d G . . C36 C 0.4965(11) 0.2170(9) 0.4413(8) 0.149(4) Uiso 1 1 d . . . H36A H 0.5353 0.1475 0.4536 0.223 Uiso 1 1 calc R . . H36B H 0.5342 0.2321 0.3847 0.223 Uiso 1 1 calc R . . H36C H 0.4134 0.2303 0.4474 0.223 Uiso 1 1 calc R . . C37 C 0.3893(13) 0.3412(11) 0.7218(9) 0.186(5) Uiso 1 1 d . . . H37A H 0.4344 0.3496 0.7561 0.278 Uiso 1 1 calc R . . H37B H 0.3753 0.2793 0.7368 0.278 Uiso 1 1 calc R . . H37C H 0.3139 0.3961 0.7308 0.278 Uiso 1 1 calc R . . C38 C 0.0488(5) 0.2646(4) 0.6319(3) 0.0589(12) Uani 1 1 d . . . C39 C -0.0520(5) 0.3872(4) 0.5303(4) 0.0632(13) Uani 1 1 d . . . C40 C 0.0151(6) 0.3625(5) 0.4482(4) 0.0745(15) Uani 1 1 d . . . C41 C -0.0299(7) 0.4233(6) 0.3855(5) 0.0895(19) Uani 1 1 d . . . H41 H 0.0128 0.4098 0.3295 0.107 Uiso 1 1 calc R . . C42 C -0.1361(7) 0.5027(6) 0.4052(5) 0.095(2) Uani 1 1 d . . . H42 H -0.1652 0.5417 0.3624 0.113 Uiso 1 1 calc R . . C43 C -0.1986(6) 0.5251(5) 0.4852(5) 0.0860(19) Uani 1 1 d . . . H43 H -0.2700 0.5800 0.4968 0.103 Uiso 1 1 calc R . . C44 C -0.1596(5) 0.4686(4) 0.5509(4) 0.0714(14) Uani 1 1 d . . . C45 C 0.1320(8) 0.2754(6) 0.4268(5) 0.110(3) Uani 1 1 d . . . H45A H 0.1849 0.2822 0.4552 0.165 Uiso 1 1 calc R . . H45B H 0.1680 0.2744 0.3672 0.165 Uiso 1 1 calc R . . H45C H 0.1177 0.2139 0.4443 0.165 Uiso 1 1 calc R . . C46 C -0.2295(7) 0.4915(6) 0.6403(5) 0.102(2) Uani 1 1 d . . . H46A H -0.2468 0.4337 0.6669 0.153 Uiso 1 1 calc R . . H46B H -0.3032 0.5469 0.6428 0.153 Uiso 1 1 calc R . . H46C H -0.1834 0.5086 0.6689 0.153 Uiso 1 1 calc R . . C47 C 0.301(3) 0.554(3) 0.903(2) 0.53(3) Uiso 1 1 d D . . H47A H 0.2373 0.5902 0.9508 0.641 Uiso 1 1 calc R . . H47B H 0.2972 0.4882 0.9014 0.641 Uiso 1 1 calc R . . C48 C 0.408(3) 0.547(2) 0.9086(19) 0.382(16) Uiso 1 1 d D . . H48A H 0.4228 0.5089 0.9581 0.573 Uiso 1 1 calc R . . H48B H 0.4084 0.6128 0.9119 0.573 Uiso 1 1 calc R . . H48C H 0.4685 0.5137 0.8599 0.573 Uiso 1 1 calc R . . C49 C 0.169(2) 0.6179(19) 0.8249(16) 0.315(12) Uiso 1 1 d D . . H49A H 0.1662 0.5525 0.8200 0.378 Uiso 1 1 calc R . . H49B H 0.1101 0.6496 0.8757 0.378 Uiso 1 1 calc R . . C50 C 0.1505(18) 0.6763(15) 0.7561(14) 0.262(9) Uiso 1 1 d D . . H50A H 0.0731 0.6849 0.7506 0.394 Uiso 1 1 calc R . . H50B H 0.2114 0.6444 0.7068 0.394 Uiso 1 1 calc R . . H50C H 0.1537 0.7406 0.7624 0.394 Uiso 1 1 calc R . . P1 P 0.7216(2) 0.68240(19) 0.87043(15) 0.1092(7) Uani 1 1 d . . . Re1 Re 0.145799(17) 0.161058(14) 0.694278(12) 0.05780(10) Uani 1 1 d . . . F1 F 0.7207(11) 0.6275(7) 0.9556(5) 0.235(4) Uani 1 1 d . . . F2 F 0.7575(12) 0.5835(7) 0.8271(7) 0.258(6) Uani 1 1 d . . . F3 F 0.5873(7) 0.6967(7) 0.8941(7) 0.218(4) Uani 1 1 d . . . F4 F 0.6845(7) 0.7824(5) 0.9196(5) 0.187(3) Uani 1 1 d . . . F5 F 0.8479(7) 0.6729(8) 0.8572(8) 0.259(6) Uani 1 1 d . . . F6 F 0.7072(13) 0.7413(10) 0.7925(5) 0.306(7) Uani 1 1 d . . . O1 O 0.2894(15) 0.6094(12) 0.8250(10) 0.284(7) Uiso 1 1 d D . . N1 N 0.2485(4) 0.0617(4) 0.7743(3) 0.0681(11) Uani 1 1 d . . . N2 N 0.1120(4) 0.2506(4) 0.8017(3) 0.0700(12) Uani 1 1 d . . . N3 N -0.0898(5) 0.1131(5) 0.7910(3) 0.0811(15) Uani 1 1 d . . . N4 N 0.2162(5) 0.0133(4) 0.5481(3) 0.0801(14) Uani 1 1 d . . . N5 N 0.3661(5) 0.2341(4) 0.6073(4) 0.0830(15) Uani 1 1 d . . . N6 N -0.0111(5) 0.3286(4) 0.5957(3) 0.0720(12) 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 C1 0.086(4) 0.068(4) 0.097(5) 0.000(3) -0.024(4) -0.013(3) C2 0.107(6) 0.077(5) 0.117(6) 0.011(4) -0.037(5) 0.005(4) C3 0.109(6) 0.122(7) 0.102(6) 0.020(5) -0.051(5) -0.016(5) C4 0.107(6) 0.117(6) 0.090(5) 0.008(4) -0.047(4) -0.028(5) C5 0.070(3) 0.090(4) 0.065(3) 0.001(3) -0.026(3) -0.028(3) C6 0.081(4) 0.086(4) 0.074(4) -0.014(3) -0.029(3) -0.025(3) C7 0.130(7) 0.119(6) 0.097(5) -0.030(5) -0.054(5) -0.029(5) C8 0.177(10) 0.118(7) 0.114(7) -0.046(6) -0.057(7) -0.027(7) C9 0.152(8) 0.089(5) 0.126(7) -0.049(5) -0.047(6) -0.013(5) C10 0.085(4) 0.072(4) 0.101(5) -0.031(3) -0.029(4) -0.014(3) C11 0.070(4) 0.066(3) 0.059(3) -0.009(2) -0.019(3) -0.014(3) C12 0.068(4) 0.119(5) 0.056(3) 0.007(3) -0.013(3) -0.035(4) C13 0.081(5) 0.134(7) 0.080(4) 0.009(4) -0.013(4) -0.053(5) C14 0.101(6) 0.153(8) 0.086(5) 0.006(5) 0.001(5) -0.064(6) C15 0.083(6) 0.213(13) 0.104(7) 0.000(7) -0.006(5) -0.068(8) C16 0.079(5) 0.198(11) 0.098(6) -0.045(7) 0.006(4) -0.027(6) C17 0.081(5) 0.131(7) 0.067(4) -0.020(4) -0.001(3) -0.027(4) C18 0.132(8) 0.105(7) 0.170(10) 0.000(6) -0.016(7) -0.058(6) C19 0.156(10) 0.128(8) 0.131(8) -0.031(6) -0.002(7) -0.039(7) C20 0.065(3) 0.056(3) 0.085(4) 0.001(3) -0.026(3) -0.021(3) C21 0.100(5) 0.056(3) 0.065(4) -0.003(3) -0.029(3) -0.005(3) C22 0.108(6) 0.076(4) 0.074(4) -0.005(3) -0.020(4) 0.004(4) C23 0.151(9) 0.112(7) 0.069(5) -0.016(4) -0.044(5) 0.006(6) C24 0.202(13) 0.111(7) 0.118(8) -0.029(6) -0.074(9) -0.031(8) C25 0.216(12) 0.109(7) 0.122(8) -0.017(6) -0.062(8) -0.067(8) C26 0.142(7) 0.082(5) 0.099(5) -0.004(4) -0.060(5) -0.039(5) C27 0.101(6) 0.138(8) 0.133(8) 0.017(6) 0.007(6) -0.020(6) C28 0.167(10) 0.163(9) 0.104(7) 0.012(6) -0.037(6) -0.093(8) C29 0.061(3) 0.059(3) 0.074(3) -0.006(2) -0.024(3) -0.009(3) C38 0.053(3) 0.055(3) 0.066(3) -0.011(2) -0.014(2) -0.015(2) C39 0.062(3) 0.059(3) 0.079(4) 0.004(3) -0.031(3) -0.026(2) C40 0.074(4) 0.073(4) 0.079(4) -0.001(3) -0.023(3) -0.027(3) C41 0.097(5) 0.101(5) 0.085(4) 0.016(4) -0.040(4) -0.045(4) C42 0.102(5) 0.101(5) 0.101(6) 0.026(4) -0.057(5) -0.044(4) C43 0.079(4) 0.073(4) 0.108(5) 0.016(4) -0.047(4) -0.018(3) C44 0.061(3) 0.060(3) 0.095(4) -0.004(3) -0.028(3) -0.019(3) C45 0.114(6) 0.096(5) 0.093(5) -0.015(4) -0.027(5) -0.005(4) C46 0.089(5) 0.099(5) 0.101(5) -0.010(4) -0.023(4) -0.014(4) P1 0.0956(15) 0.1123(16) 0.0952(14) -0.0157(12) -0.0131(11) -0.0159(12) Re1 0.05666(14) 0.05513(14) 0.05791(14) -0.00850(8) -0.01567(9) -0.01360(9) F1 0.344(13) 0.216(9) 0.169(7) 0.063(6) -0.105(8) -0.119(9) F2 0.344(14) 0.184(8) 0.256(11) -0.117(8) -0.124(10) -0.037(9) F3 0.132(6) 0.240(9) 0.293(11) -0.038(8) -0.061(6) -0.065(6) F4 0.181(6) 0.137(5) 0.192(7) -0.051(5) 0.004(5) -0.031(5) F5 0.096(5) 0.259(10) 0.392(16) -0.110(11) -0.008(7) -0.044(6) F6 0.387(16) 0.324(14) 0.106(5) 0.049(7) -0.052(7) -0.043(12) N1 0.060(3) 0.062(3) 0.074(3) -0.002(2) -0.017(2) -0.014(2) N2 0.071(3) 0.065(3) 0.077(3) -0.018(2) -0.025(2) -0.019(2) N3 0.072(3) 0.104(4) 0.065(3) -0.003(3) -0.008(3) -0.036(3) N4 0.086(3) 0.071(3) 0.075(3) -0.026(3) -0.016(3) -0.015(3) N5 0.058(3) 0.075(3) 0.116(4) 0.004(3) -0.023(3) -0.026(3) N6 0.074(3) 0.066(3) 0.078(3) 0.005(2) -0.028(3) -0.024(2) _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 C1 N1 1.359(8) . ? C1 C2 1.405(10) . ? C1 H1 0.9300 . ? C2 C3 1.367(13) . ? C2 H2 0.9300 . ? C3 C4 1.398(12) . ? C3 H3 0.9300 . ? C4 C5 1.396(9) . ? C4 H4 0.9300 . ? C5 N1 1.354(8) . ? C5 C6 1.469(9) . ? C6 N2 1.349(8) . ? C6 C7 1.399(9) . ? C7 C8 1.365(12) . ? C7 H7 0.9300 . ? C8 C9 1.350(13) . ? C8 H8 0.9300 . ? C9 C10 1.380(10) . ? C9 H9 0.9300 . ? C10 N2 1.349(8) . ? C10 H10 0.9300 . ? C11 N3 1.163(8) . ? C11 Re1 2.027(7) . ? C12 C17 1.381(11) . ? C12 C13 1.385(11) . ? C12 N3 1.404(8) . ? C13 C14 1.382(11) . ? C13 C18 1.492(13) . ? C14 C15 1.325(14) . ? C14 H14 0.9300 . ? C15 C16 1.342(15) . ? C15 H15 0.9300 . ? C16 C17 1.416(12) . ? C16 H16 0.9300 . ? C17 C19 1.503(13) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 N4 1.185(8) . ? C20 Re1 1.948(6) . ? C21 N4 1.368(8) . ? C21 C22 1.402(10) . ? C21 C26 1.426(11) . ? C22 C23 1.456(12) . ? C22 C27 1.484(13) . ? C23 C24 1.348(14) . ? C23 H23 0.9300 . ? C24 C25 1.312(16) . ? C24 H24 0.9300 . ? C25 C26 1.360(11) . ? C25 H25 0.9300 . ? C26 C28 1.504(13) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 N5 1.160(8) . ? C29 Re1 2.035(6) . ? C30 N5 1.309(7) . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.399(13) . ? C32 C33 1.3900 . ? C32 H32 0.9300 . ? C33 C34 1.3900 . ? C33 H33 0.9300 . ? C34 C35 1.3900 . ? C34 H34 0.9300 . ? C35 C37 1.416(15) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 N6 1.181(7) . ? C38 Re1 1.949(5) . ? C39 C40 1.383(9) . ? C39 C44 1.394(8) . ? C39 N6 1.396(7) . ? C40 C41 1.392(9) . ? C40 C45 1.502(9) . ? C41 C42 1.366(10) . ? C41 H41 0.9300 . ? C42 C43 1.336(10) . ? C42 H42 0.9300 . ? C43 C44 1.381(8) . ? C43 H43 0.9300 . ? C44 C46 1.490(10) . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 C48 1.33(3) . ? C47 O1 1.46(3) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C50 1.36(2) . ? C49 O1 1.46(2) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? P1 F6 1.483(8) . ? P1 F5 1.485(8) . ? P1 F2 1.524(8) . ? P1 F1 1.539(8) . ? P1 F3 1.545(7) . ? P1 F4 1.585(7) . ? Re1 N1 2.160(5) . ? Re1 N2 2.179(5) . ? 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 C1 C2 121.2(7) . . ? N1 C1 H1 119.4 . . ? C2 C1 H1 119.4 . . ? C3 C2 C1 120.5(8) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C2 C3 C4 118.7(7) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? C5 C4 C3 118.6(8) . . ? C5 C4 H4 120.7 . . ? C3 C4 H4 120.7 . . ? N1 C5 C4 122.9(7) . . ? N1 C5 C6 114.3(5) . . ? C4 C5 C6 122.8(6) . . ? N2 C6 C7 120.2(6) . . ? N2 C6 C5 116.0(5) . . ? C7 C6 C5 123.7(6) . . ? C8 C7 C6 120.3(8) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C9 C8 C7 118.6(8) . . ? C9 C8 H8 120.7 . . ? C7 C8 H8 120.7 . . ? C8 C9 C10 120.8(9) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? N2 C10 C9 121.0(7) . . ? N2 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? N3 C11 Re1 177.3(6) . . ? C17 C12 C13 124.6(7) . . ? C17 C12 N3 116.8(7) . . ? C13 C12 N3 118.6(7) . . ? C14 C13 C12 115.6(9) . . ? C14 C13 C18 121.8(9) . . ? C12 C13 C18 122.4(7) . . ? C15 C14 C13 122.4(10) . . ? C15 C14 H14 118.8 . . ? C13 C14 H14 118.8 . . ? C14 C15 C16 121.3(9) . . ? C14 C15 H15 119.3 . . ? C16 C15 H15 119.3 . . ? C15 C16 C17 121.3(10) . . ? C15 C16 H16 119.3 . . ? C17 C16 H16 119.3 . . ? C12 C17 C16 114.7(9) . . ? C12 C17 C19 121.5(7) . . ? C16 C17 C19 123.8(9) . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N4 C20 Re1 178.3(5) . . ? N4 C21 C22 120.8(7) . . ? N4 C21 C26 117.2(6) . . ? C22 C21 C26 121.9(7) . . ? C21 C22 C23 114.4(9) . . ? C21 C22 C27 120.7(8) . . ? C23 C22 C27 124.9(9) . . ? C24 C23 C22 120.5(9) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C25 C24 C23 123.5(10) . . ? C25 C24 H24 118.2 . . ? C23 C24 H24 118.2 . . ? C24 C25 C26 121.1(11) . . ? C24 C25 H25 119.4 . . ? C26 C25 H25 119.4 . . ? C25 C26 C21 118.5(9) . . ? C25 C26 C28 121.4(9) . . ? C21 C26 C28 120.1(7) . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N5 C29 Re1 177.2(6) . . ? N5 C30 C31 119.5(6) . . ? N5 C30 C35 120.5(6) . . ? C31 C30 C35 120.0 . . ? C32 C31 C30 120.0 . . ? C32 C31 C36 119.4(7) . . ? C30 C31 C36 120.5(7) . . ? C33 C32 C31 120.0 . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C32 C33 C34 120.0 . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C33 C34 C35 120.0 . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C34 C35 C30 120.0 . . ? C34 C35 C37 121.2(8) . . ? C30 C35 C37 118.7(8) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N6 C38 Re1 178.6(5) . . ? C40 C39 C44 122.6(5) . . ? C40 C39 N6 119.2(5) . . ? C44 C39 N6 118.2(6) . . ? C39 C40 C41 116.8(6) . . ? C39 C40 C45 122.2(6) . . ? C41 C40 C45 121.1(7) . . ? C42 C41 C40 120.9(7) . . ? C42 C41 H41 119.5 . . ? C40 C41 H41 119.5 . . ? C43 C42 C41 121.0(6) . . ? C43 C42 H42 119.5 . . ? C41 C42 H42 119.5 . . ? C42 C43 C44 121.6(7) . . ? C42 C43 H43 119.2 . . ? C44 C43 H43 119.2 . . ? C43 C44 C39 117.1(6) . . ? C43 C44 C46 122.2(6) . . ? C39 C44 C46 120.7(6) . . ? C40 C45 H45A 109.5 . . ? C40 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C40 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 O1 105(2) . . ? C48 C47 H47A 110.8 . . ? O1 C47 H47A 110.8 . . ? C48 C47 H47B 110.8 . . ? O1 C47 H47B 110.8 . . ? H47A C47 H47B 108.9 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 O1 103.9(19) . . ? C50 C49 H49A 111.0 . . ? O1 C49 H49A 111.0 . . ? C50 C49 H49B 111.0 . . ? O1 C49 H49B 111.0 . . ? H49A C49 H49B 109.0 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? F6 P1 F5 95.4(8) . . ? F6 P1 F2 92.3(7) . . ? F5 P1 F2 93.1(6) . . ? F6 P1 F1 173.3(7) . . ? F5 P1 F1 90.5(7) . . ? F2 P1 F1 90.5(6) . . ? F6 P1 F3 88.5(7) . . ? F5 P1 F3 173.6(6) . . ? F2 P1 F3 91.8(6) . . ? F1 P1 F3 85.3(6) . . ? F6 P1 F4 90.4(6) . . ? F5 P1 F4 86.8(5) . . ? F2 P1 F4 177.3(6) . . ? F1 P1 F4 86.7(5) . . ? F3 P1 F4 88.1(5) . . ? C20 Re1 C38 88.6(2) . . ? C20 Re1 C11 92.7(2) . . ? C38 Re1 C11 88.6(2) . . ? C20 Re1 C29 91.8(2) . . ? C38 Re1 C29 89.7(2) . . ? C11 Re1 C29 175.1(2) . . ? C20 Re1 N1 98.8(2) . . ? C38 Re1 N1 172.52(18) . . ? C11 Re1 N1 92.1(2) . . ? C29 Re1 N1 89.0(2) . . ? C20 Re1 N2 172.97(19) . . ? C38 Re1 N2 98.4(2) . . ? C11 Re1 N2 88.2(2) . . ? C29 Re1 N2 87.5(2) . . ? N1 Re1 N2 74.22(19) . . ? C47 O1 C49 102(2) . . ? C5 N1 C1 118.1(5) . . ? C5 N1 Re1 118.4(4) . . ? C1 N1 Re1 123.4(5) . . ? C10 N2 C6 119.1(5) . . ? C10 N2 Re1 123.9(4) . . ? C6 N2 Re1 116.9(4) . . ? C11 N3 C12 167.3(7) . . ? C20 N4 C21 168.3(7) . . ? C29 N5 C30 169.1(7) . . ? C38 N6 C39 161.1(6) . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.68 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 1.938 _refine_diff_density_min -0.722 _refine_diff_density_rms 0.099