# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1421 # Attention!!! Four CIF files following with identifiers I+, III+, IV+, V+ data_I+ _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C73 H86 B F24 N2 O2.50 P2 Re' _chemical_formula_weight 1746.39 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 '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' 'Re' 'Re' -1.0185 7.2310 '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 13.4230(14) _cell_length_b 17.641(2) _cell_length_c 17.946(2) _cell_angle_alpha 101.790(13) _cell_angle_beta 109.224(12) _cell_angle_gamma 92.608(13) _cell_volume 3898.4(8) _cell_formula_units_Z 2 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 1.65 _cell_measurement_theta_max 26.05 _exptl_crystal_description 'plate-like with many faces' _exptl_crystal_colour Red _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.488 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1768 _exptl_absorpt_coefficient_mu 1.702 _exptl_absorpt_correction_type Numerical _exptl_absorpt_process_details '(Coppens et al., 1965)' _exptl_absorpt_correction_T_min 0.5082 _exptl_absorpt_correction_T_max 0.6659 _exptl_special_details ; see text ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS diffractometer' _diffrn_measurement_method 'phi oscillation scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 35186 _diffrn_reflns_av_R_equivalents 0.0643 _diffrn_reflns_av_sigmaI/netI 0.0956 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 25.90 _reflns_number_total 13859 _reflns_number_gt 9807 _reflns_threshold_expression >2\s(I) _computing_data_collection 'STOE IPDS software' _computing_cell_refinement 'STOE IPDS software' _computing_data_reduction 'STOE IPDS software' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON, PLUTON (Spek, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+52.4861P] 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 ? _refine_ls_number_reflns 13859 _refine_ls_number_parameters 934 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1017 _refine_ls_R_factor_gt 0.0738 _refine_ls_wR_factor_ref 0.1864 _refine_ls_wR_factor_gt 0.1747 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.007 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Re Re 0.96427(4) 0.76214(3) 0.74697(3) 0.03200(13) Uani 1 d . . . P1 P 1.1370(2) 0.84149(16) 0.78603(16) 0.0285(6) Uani 1 d . . . C1 C 1.1813(8) 0.8887(6) 0.8962(6) 0.029(2) Uani 1 d . . . H1 H 1.2608 0.8954 0.9174 0.034 Uiso 1 calc R . . C2 C 1.1456(9) 0.9684(6) 0.9166(6) 0.038(3) Uani 1 d . . . H2A H 1.0671 0.9637 0.8938 0.046 Uiso 1 calc R . . H2B H 1.1743 1.0042 0.8907 0.046 Uiso 1 calc R . . C3 C 1.1823(11) 1.0031(7) 1.0077(7) 0.050(3) Uani 1 d . . . H3A H 1.1528 1.0530 1.0178 0.060 Uiso 1 calc R . . H3B H 1.2608 1.0141 1.0295 0.060 Uiso 1 calc R . . C4 C 1.1465(12) 0.9476(7) 1.0515(7) 0.055(3) Uani 1 d . . . H4A H 1.1765 0.9698 1.1108 0.066 Uiso 1 calc R . . H4B H 1.0680 0.9422 1.0351 0.066 Uiso 1 calc R . . C5 C 1.1820(10) 0.8680(7) 1.0323(6) 0.045(3) Uani 1 d . . . H5A H 1.1533 0.8324 1.0584 0.054 Uiso 1 calc R . . H5B H 1.2606 0.8724 1.0547 0.054 Uiso 1 calc R . . C6 C 1.1438(9) 0.8339(6) 0.9407(6) 0.037(3) Uani 1 d . . . H6A H 1.0652 0.8244 0.9194 0.045 Uiso 1 calc R . . H6B H 1.1712 0.7831 0.9299 0.045 Uiso 1 calc R . . C7 C 1.1285(8) 0.9200(6) 0.7306(6) 0.032(2) Uani 1 d . . . H7 H 1.0960 0.9618 0.7582 0.039 Uiso 1 calc R . . C8 C 1.0552(9) 0.8975(7) 0.6429(7) 0.041(3) Uani 1 d . . . H8A H 0.9833 0.8785 0.6402 0.049 Uiso 1 calc R . . H8B H 1.0818 0.8546 0.6126 0.049 Uiso 1 calc R . . C9 C 1.0490(10) 0.9665(8) 0.6041(8) 0.052(3) Uani 1 d . . . H9A H 1.0053 0.9492 0.5458 0.063 Uiso 1 calc R . . H9B H 1.0132 1.0063 0.6297 0.063 Uiso 1 calc R . . C10 C 1.1574(10) 1.0028(8) 0.6123(8) 0.059(4) Uani 1 d . . . H10A H 1.1496 1.0490 0.5884 0.071 Uiso 1 calc R . . H10B H 1.1905 0.9648 0.5821 0.071 Uiso 1 calc R . . C11 C 1.2291(10) 1.0274(7) 0.7013(9) 0.057(4) Uani 1 d . . . H11A H 1.1991 1.0687 0.7306 0.069 Uiso 1 calc R . . H11B H 1.3004 1.0491 0.7051 0.069 Uiso 1 calc R . . C12 C 1.2394(8) 0.9578(6) 0.7410(7) 0.035(2) Uani 1 d . . . H12A H 1.2820 0.9755 0.7995 0.042 Uiso 1 calc R . . H12B H 1.2766 0.9188 0.7157 0.042 Uiso 1 calc R . . C13 C 1.2480(9) 0.7863(7) 0.7753(7) 0.039(3) Uani 1 d . . . H13 H 1.3112 0.8257 0.7891 0.047 Uiso 1 calc R . . C14 C 1.2207(9) 0.7438(7) 0.6860(6) 0.039(3) Uani 1 d . . . H14A H 1.2023 0.7816 0.6512 0.047 Uiso 1 calc R . . H14B H 1.1583 0.7041 0.6697 0.047 Uiso 1 calc R . . C15 C 1.3159(11) 0.7041(8) 0.6742(8) 0.055(3) Uani 1 d . . . H15A H 1.2959 0.6750 0.6170 0.066 Uiso 1 calc R . . H15B H 1.3759 0.7446 0.6854 0.066 Uiso 1 calc R . . C16 C 1.3504(13) 0.6502(9) 0.7276(8) 0.068(4) Uani 1 d . . . H16A H 1.4138 0.6279 0.7202 0.081 Uiso 1 calc R . . H16B H 1.2931 0.6067 0.7131 0.081 Uiso 1 calc R . . C17 C 1.3768(12) 0.6924(9) 0.8154(8) 0.062(4) Uani 1 d . . . H17A H 1.4387 0.7326 0.8314 0.074 Uiso 1 calc R . . H17B H 1.3963 0.6549 0.8504 0.074 Uiso 1 calc R . . C18 C 1.2806(10) 0.7318(8) 0.8279(7) 0.052(3) Uani 1 d . . . H18A H 1.2204 0.6912 0.8155 0.063 Uiso 1 calc R . . H18B H 1.3001 0.7601 0.8853 0.063 Uiso 1 calc R . . P2 P 0.8309(2) 0.65980(16) 0.74245(16) 0.0313(6) Uani 1 d . . . C19 C 0.7950(9) 0.6692(6) 0.8342(6) 0.036(2) Uani 1 d . . . H19 H 0.7480 0.6205 0.8266 0.044 Uiso 1 calc R . . C20 C 0.7317(10) 0.7364(7) 0.8453(7) 0.048(3) Uani 1 d . . . H20A H 0.6656 0.7283 0.7976 0.057 Uiso 1 calc R . . H20B H 0.7735 0.7853 0.8482 0.057 Uiso 1 calc R . . C21 C 0.7029(11) 0.7450(9) 0.9221(7) 0.059(4) Uani 1 d . . . H21A H 0.6661 0.7919 0.9288 0.071 Uiso 1 calc R . . H21B H 0.6537 0.6990 0.9165 0.071 Uiso 1 calc R . . C22 C 0.8005(11) 0.7521(8) 0.9958(7) 0.055(4) Uani 1 d . . . H22A H 0.8463 0.8010 1.0045 0.066 Uiso 1 calc R . . H22B H 0.7793 0.7549 1.0441 0.066 Uiso 1 calc R . . C23 C 0.8618(11) 0.6843(8) 0.9866(7) 0.054(3) Uani 1 d . . . H23A H 0.8188 0.6361 0.9839 0.065 Uiso 1 calc R . . H23B H 0.9276 0.6922 1.0346 0.065 Uiso 1 calc R . . C24 C 0.8906(9) 0.6748(7) 0.9110(6) 0.044(3) Uani 1 d . . . H24A H 0.9260 0.6271 0.9047 0.053 Uiso 1 calc R . . H24B H 0.9421 0.7198 0.9175 0.053 Uiso 1 calc R . . C25 C 0.7036(9) 0.6512(6) 0.6577(7) 0.038(3) Uani 1 d . . . H25 H 0.6466 0.6300 0.6750 0.045 Uiso 1 calc R . . C26 C 0.6992(11) 0.5944(7) 0.5787(7) 0.051(3) Uani 1 d . . . H26A H 0.7569 0.6120 0.5609 0.061 Uiso 1 calc R . . H26B H 0.7100 0.5417 0.5887 0.061 Uiso 1 calc R . . C27 C 0.5920(12) 0.5909(8) 0.5124(8) 0.063(4) Uani 1 d . . . H27A H 0.5929 0.5576 0.4611 0.075 Uiso 1 calc R . . H27B H 0.5360 0.5662 0.5274 0.075 Uiso 1 calc R . . C28 C 0.5647(11) 0.6681(8) 0.4986(8) 0.056(3) Uani 1 d . . . H28A H 0.4922 0.6620 0.4580 0.067 Uiso 1 calc R . . H28B H 0.6146 0.6898 0.4759 0.067 Uiso 1 calc R . . C29 C 0.5691(10) 0.7246(8) 0.5750(7) 0.050(3) Uani 1 d . . . H29A H 0.5128 0.7066 0.5940 0.060 Uiso 1 calc R . . H29B H 0.5559 0.7765 0.5636 0.060 Uiso 1 calc R . . C30 C 0.6759(9) 0.7310(6) 0.6402(7) 0.039(3) Uani 1 d . . . H30A H 0.6758 0.7666 0.6906 0.047 Uiso 1 calc R . . H30B H 0.7312 0.7540 0.6232 0.047 Uiso 1 calc R . . C31 C 0.8911(10) 0.5683(7) 0.7292(7) 0.047(3) Uani 1 d . . . H31 H 0.8815 0.5543 0.6702 0.056 Uiso 1 calc R . . C32 C 0.8387(13) 0.4966(7) 0.7436(9) 0.061(4) Uani 1 d . . . H32A H 0.8449 0.5059 0.8014 0.073 Uiso 1 calc R . . H32B H 0.7622 0.4877 0.7103 0.073 Uiso 1 calc R . . C33 C 0.8905(15) 0.4247(8) 0.7219(10) 0.084(5) Uani 1 d . . . H33A H 0.8762 0.4113 0.6627 0.100 Uiso 1 calc R . . H33B H 0.8594 0.3801 0.7361 0.100 Uiso 1 calc R . . C34 C 1.0103(17) 0.4390(11) 0.7672(12) 0.109(8) Uani 1 d . . . H34A H 1.0424 0.3920 0.7504 0.131 Uiso 1 calc R . . H34B H 1.0240 0.4472 0.8261 0.131 Uiso 1 calc R . . C35 C 1.0644(15) 0.5103(12) 0.7514(10) 0.100(7) Uani 1 d . . . H35A H 1.0580 0.5000 0.6935 0.120 Uiso 1 calc R . . H35B H 1.1409 0.5188 0.7846 0.120 Uiso 1 calc R . . C36 C 1.0125(12) 0.5848(8) 0.7726(9) 0.063(4) Uani 1 d . . . H36A H 1.0291 0.6004 0.8321 0.076 Uiso 1 calc R . . H36B H 1.0415 0.6281 0.7554 0.076 Uiso 1 calc R . . N1 N 0.9061(8) 0.8434(6) 0.7766(6) 0.045(2) Uani 1 d . . . O1 O 0.8585(8) 0.9008(6) 0.7812(6) 0.068(3) Uani 1 d . . . N2 N 0.9415(7) 0.7322(5) 0.6420(5) 0.037(2) Uani 1 d . . . O2 O 0.9119(8) 0.7244(6) 0.5710(5) 0.062(3) Uani 1 d . . . B1 B 0.5714(9) 0.1976(7) 0.7273(7) 0.028(2) Uani 1 d . . . C42 C 0.6721(8) 0.1843(5) 0.6954(5) 0.026(2) Uani 1 d . . . C43 C 0.6753(8) 0.2074(6) 0.6260(6) 0.031(2) Uani 1 d . . . H43 H 0.6138 0.2246 0.5927 0.037 Uiso 1 calc R . . C44 C 0.7659(9) 0.2061(6) 0.6043(6) 0.035(2) Uani 1 d . . . C441 C 0.7615(10) 0.2314(8) 0.5292(7) 0.049(3) Uani 1 d . . . F441 F 0.8541(7) 0.2400(8) 0.5208(6) 0.117(5) Uani 1 d . . . F442 F 0.6963(9) 0.1850(6) 0.4635(5) 0.098(3) Uani 1 d . . . F443 F 0.7263(9) 0.3004(6) 0.5269(6) 0.096(3) Uani 1 d . . . C45 C 0.8569(9) 0.1834(6) 0.6514(6) 0.037(2) Uani 1 d . . . H45 H 0.9190 0.1833 0.6371 0.044 Uiso 1 calc R . . C46 C 0.8559(8) 0.1605(6) 0.7208(6) 0.032(2) Uani 1 d . . . C461 C 0.9534(10) 0.1363(9) 0.7751(8) 0.051(3) Uani 1 d . . . F461 F 1.0370(6) 0.1480(8) 0.7571(6) 0.107(4) Uani 1 d . . . F462 F 0.9447(8) 0.0594(6) 0.7718(7) 0.104(4) Uani 1 d . . . F463 F 0.9719(7) 0.1646(7) 0.8514(5) 0.103(4) Uani 1 d . . . C47 C 0.7646(8) 0.1599(6) 0.7411(6) 0.030(2) Uani 1 d . . . H47 H 0.7656 0.1421 0.7879 0.036 Uiso 1 calc R . . C48 C 0.5587(8) 0.1369(6) 0.7822(6) 0.027(2) Uani 1 d . . . C49 C 0.5691(8) 0.0581(6) 0.7601(6) 0.030(2) Uani 1 d . . . H49 H 0.5930 0.0406 0.7159 0.037 Uiso 1 calc R . . C50 C 0.5457(8) 0.0042(6) 0.8001(6) 0.029(2) Uani 1 d . . . C501 C 0.5561(10) -0.0799(7) 0.7715(8) 0.044(3) Uani 1 d . . . F501 F 0.6505(8) -0.0915(5) 0.7697(8) 0.106(4) Uani 1 d . . . F502 F 0.5373(10) -0.1244(5) 0.8180(6) 0.107(4) Uani 1 d . . . F503 F 0.4911(9) -0.1112(5) 0.6987(6) 0.096(3) Uani 1 d . . . C51 C 0.5110(8) 0.0268(6) 0.8646(6) 0.033(2) Uani 1 d . . . H51 H 0.4954 -0.0099 0.8925 0.039 Uiso 1 calc R . . C52 C 0.4995(8) 0.1047(7) 0.8874(6) 0.033(2) Uani 1 d . . . C521 C 0.4610(11) 0.1306(8) 0.9563(8) 0.050(3) Uani 1 d . . . F521 F 0.5196(12) 0.1126(9) 1.0242(6) 0.147(6) Uani 1 d . . . F522 F 0.3702(10) 0.1006(10) 0.9451(8) 0.214(10) Uani 1 d . . . F523 F 0.4658(11) 0.2040(6) 0.9813(7) 0.121(5) Uani 1 d . . . C53 C 0.5218(8) 0.1577(6) 0.8467(6) 0.031(2) Uani 1 d . . . H53 H 0.5116 0.2106 0.8633 0.037 Uiso 1 calc R . . C54 C 0.4557(8) 0.1833(6) 0.6540(6) 0.028(2) Uani 1 d . . . C55 C 0.4324(8) 0.1309(6) 0.5795(6) 0.030(2) Uani 1 d . . . H55 H 0.4880 0.1047 0.5683 0.036 Uiso 1 calc R . . C56 C 0.3319(8) 0.1153(6) 0.5210(6) 0.034(2) Uani 1 d . . . C561 C 0.3130(11) 0.0572(8) 0.4454(7) 0.050(3) Uani 1 d . . . F561 F 0.2382(13) 0.0670(10) 0.3844(6) 0.194(9) Uani 1 d . . . F562 F 0.3904(10) 0.0524(9) 0.4193(7) 0.154(6) Uani 1 d . . . F563 F 0.2937(18) -0.0117(7) 0.4486(8) 0.211(10) Uani 1 d . . . C57 C 0.2492(9) 0.1528(6) 0.5335(7) 0.036(2) Uani 1 d . . . H57 H 0.1810 0.1441 0.4924 0.043 Uiso 1 calc R . . C58 C 0.2684(8) 0.2038(6) 0.6081(6) 0.032(2) Uani 1 d . . . C581 C 0.1815(10) 0.2442(8) 0.6268(8) 0.047(3) Uani 1 d . . . F581 F 0.1801(7) 0.2422(6) 0.7006(5) 0.088(3) Uani 1 d . . . F582 F 0.0856(6) 0.2139(6) 0.5757(5) 0.085(3) Uani 1 d . . . F583 F 0.1882(7) 0.3187(5) 0.6246(6) 0.086(3) Uani 1 d . . . C59 C 0.3685(8) 0.2176(6) 0.6664(6) 0.029(2) Uani 1 d . . . H59 H 0.3788 0.2520 0.7173 0.035 Uiso 1 calc R . . C60 C 0.6014(8) 0.2877(6) 0.7806(6) 0.027(2) Uani 1 d . . . C61 C 0.5565(8) 0.3506(6) 0.7519(6) 0.029(2) Uani 1 d . . . H61 H 0.5037 0.3405 0.6993 0.035 Uiso 1 calc R . . C62 C 0.5854(9) 0.4269(6) 0.7966(7) 0.035(2) Uani 1 d . . . C621 C 0.5302(11) 0.4903(8) 0.7636(9) 0.060(4) Uani 1 d . . . F621 F 0.4263(7) 0.4734(5) 0.7355(8) 0.107(4) Uani 1 d . . . F622 F 0.5564(7) 0.5591(4) 0.8138(5) 0.077(3) Uani 1 d . . . F623 F 0.5519(9) 0.5012(5) 0.6973(6) 0.094(3) Uani 1 d . . . C63 C 0.6620(9) 0.4446(6) 0.8730(7) 0.042(3) Uani 1 d . . . H63 H 0.6800 0.4967 0.9048 0.051 Uiso 1 calc R . . C64 C 0.7120(10) 0.3841(7) 0.9021(7) 0.045(3) Uani 1 d . . . C641 C 0.7983(17) 0.4002(10) 0.9816(10) 0.089(6) Uani 1 d . . . F641 F 0.8237(13) 0.4704(6) 1.0195(7) 0.171(7) Uani 1 d . . . F642 F 0.7757(15) 0.3646(9) 1.0335(7) 0.186(8) Uani 1 d . . . F643 F 0.8800(12) 0.3709(14) 0.9812(9) 0.239(12) Uani 1 d . . . C65 C 0.6801(9) 0.3076(6) 0.8572(6) 0.036(3) Uani 1 d . . . H65 H 0.7134 0.2670 0.8797 0.043 Uiso 1 calc R . . C37 C 0.9848(16) 0.4270(12) 0.5097(11) 0.092(5) Uiso 1 d . . . H37 H 0.9737 0.3752 0.5153 0.110 Uiso 1 calc R . . C38 C 0.9012(17) 0.4667(12) 0.4877(12) 0.095(6) Uiso 1 d . . . H38 H 0.8320 0.4440 0.4801 0.114 Uiso 1 calc R . . C39 C 0.9163(16) 0.5410(11) 0.4761(11) 0.091(5) Uiso 1 d . . . H39 H 0.8574 0.5690 0.4584 0.110 Uiso 1 calc R . . O3 O 0.536(3) 0.484(2) 0.026(2) 0.135(11) Uiso 0.50 d P . . C702 C 0.492(5) 0.422(3) -0.006(3) 0.120(15) Uiso 0.50 d P . . H70A H 0.4706 0.3922 0.0325 0.144 Uiso 0.50 d P . . H70B H 0.5421 0.3818 -0.0198 0.144 Uiso 0.50 d P . . C703 C 0.619(4) 0.505(3) 0.097(3) 0.120(15) Uiso 0.50 d P . . H70C H 0.6421 0.4603 0.0602 0.144 Uiso 0.50 d P . . H70D H 0.5676 0.4713 0.1097 0.144 Uiso 0.50 d P . . C704 C 0.668(6) 0.588(4) 0.131(4) 0.19(3) Uiso 0.50 d P . . H70E H 0.7154 0.5545 0.1713 0.282 Uiso 0.50 d P . . H70F H 0.6192 0.6027 0.1475 0.282 Uiso 0.50 d P . . H70G H 0.6944 0.5920 0.0964 0.282 Uiso 0.50 d P . . C705 C 0.424(6) 0.378(4) -0.054(4) 0.17(2) Uiso 0.50 d P . . H70H H 0.3941 0.3121 -0.0836 0.250 Uiso 0.50 d P . . H70I H 0.4010 0.3778 -0.1293 0.250 Uiso 0.50 d P . . H70J H 0.3302 0.3836 -0.0747 0.250 Uiso 0.50 d P . . 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 Re 0.0299(2) 0.0366(2) 0.0285(2) 0.00620(17) 0.01041(18) -0.00227(17) P1 0.0230(14) 0.0337(14) 0.0293(13) 0.0106(12) 0.0081(12) 0.0019(12) C1 0.024(5) 0.032(5) 0.024(5) 0.003(4) 0.003(4) -0.004(5) C2 0.042(7) 0.042(6) 0.032(6) 0.011(5) 0.013(5) 0.007(6) C3 0.055(8) 0.052(7) 0.039(7) -0.003(6) 0.019(6) -0.003(7) C4 0.076(10) 0.061(8) 0.031(6) 0.009(6) 0.022(7) 0.016(8) C5 0.049(8) 0.058(8) 0.025(5) 0.010(5) 0.007(5) 0.012(6) C6 0.043(7) 0.045(6) 0.026(5) 0.015(5) 0.010(5) 0.006(6) C7 0.022(5) 0.037(6) 0.033(5) 0.005(5) 0.005(5) 0.004(5) C8 0.030(6) 0.048(7) 0.039(6) 0.016(6) 0.002(5) -0.004(6) C9 0.054(8) 0.060(8) 0.045(7) 0.034(6) 0.007(6) 0.009(7) C10 0.051(8) 0.060(8) 0.060(8) 0.042(7) -0.004(7) -0.011(7) C11 0.036(7) 0.049(7) 0.093(11) 0.040(8) 0.018(8) -0.006(6) C12 0.029(6) 0.040(6) 0.037(6) 0.017(5) 0.009(5) 0.005(5) C13 0.034(6) 0.043(6) 0.042(6) 0.010(5) 0.015(5) 0.015(6) C14 0.041(7) 0.054(7) 0.028(5) 0.014(5) 0.015(5) 0.016(6) C15 0.069(9) 0.060(8) 0.046(7) 0.013(6) 0.028(7) 0.028(7) C16 0.081(11) 0.071(10) 0.060(9) 0.024(8) 0.027(8) 0.043(9) C17 0.073(10) 0.072(9) 0.046(7) 0.026(7) 0.015(7) 0.045(8) C18 0.055(8) 0.066(8) 0.045(7) 0.016(6) 0.026(7) 0.018(7) P2 0.0321(16) 0.0319(14) 0.0286(14) 0.0058(12) 0.0100(13) 0.0007(13) C19 0.039(7) 0.038(6) 0.029(5) 0.006(5) 0.010(5) -0.002(5) C20 0.047(8) 0.059(8) 0.033(6) 0.008(6) 0.010(6) 0.009(7) C21 0.057(9) 0.088(10) 0.041(7) 0.007(7) 0.031(7) 0.021(8) C22 0.063(9) 0.076(9) 0.025(6) 0.008(6) 0.015(6) 0.018(8) C23 0.063(9) 0.065(9) 0.032(6) 0.010(6) 0.012(6) 0.008(7) C24 0.052(7) 0.062(8) 0.032(6) 0.026(6) 0.026(6) 0.003(6) C25 0.032(6) 0.042(6) 0.040(6) 0.011(5) 0.015(5) -0.007(5) C26 0.061(9) 0.041(7) 0.038(6) 0.004(6) 0.006(6) 0.005(7) C27 0.072(11) 0.058(9) 0.041(7) 0.007(7) 0.003(8) -0.016(8) C28 0.051(9) 0.062(9) 0.040(7) 0.014(6) -0.004(7) -0.008(7) C29 0.039(7) 0.059(8) 0.046(7) 0.016(6) 0.006(6) -0.002(6) C30 0.035(7) 0.039(6) 0.038(6) 0.005(5) 0.008(5) 0.002(5) C31 0.060(9) 0.039(6) 0.035(6) 0.001(5) 0.013(6) 0.005(6) C32 0.078(11) 0.043(7) 0.056(8) 0.006(6) 0.019(8) 0.006(7) C33 0.115(16) 0.044(8) 0.068(10) 0.007(8) 0.004(10) 0.020(10) C34 0.132(19) 0.071(12) 0.091(13) 0.012(10) -0.007(13) 0.062(13) C35 0.105(15) 0.150(19) 0.057(10) 0.020(11) 0.037(10) 0.085(15) C36 0.069(10) 0.054(8) 0.068(9) 0.011(7) 0.025(8) 0.017(8) N1 0.041(6) 0.045(6) 0.034(5) 0.008(5) -0.004(5) -0.004(5) O1 0.059(6) 0.058(6) 0.085(7) 0.010(5) 0.025(6) 0.012(5) N2 0.050(6) 0.048(5) 0.025(4) 0.009(4) 0.028(5) -0.011(5) O2 0.068(7) 0.076(6) 0.038(5) 0.009(5) 0.018(5) -0.017(5) B1 0.028(6) 0.032(6) 0.025(5) 0.007(5) 0.012(5) 0.007(5) C42 0.031(6) 0.028(5) 0.021(5) 0.008(4) 0.013(4) 0.001(4) C43 0.029(6) 0.039(6) 0.025(5) 0.006(5) 0.012(5) 0.000(5) C44 0.035(6) 0.048(6) 0.026(5) 0.012(5) 0.015(5) -0.002(5) C441 0.047(8) 0.076(9) 0.033(6) 0.022(7) 0.020(6) 0.010(7) F441 0.059(6) 0.252(14) 0.091(7) 0.109(8) 0.051(5) 0.022(7) F442 0.121(9) 0.129(8) 0.033(4) 0.017(5) 0.021(5) -0.034(7) F443 0.139(9) 0.110(8) 0.077(6) 0.062(6) 0.061(7) 0.040(7) C45 0.032(6) 0.040(6) 0.037(6) 0.001(5) 0.014(5) -0.002(5) C46 0.029(6) 0.047(6) 0.028(5) 0.010(5) 0.018(5) 0.004(5) C461 0.035(7) 0.079(10) 0.047(7) 0.025(7) 0.019(6) 0.022(7) F461 0.032(4) 0.226(13) 0.104(7) 0.103(8) 0.033(5) 0.041(6) F462 0.066(6) 0.089(7) 0.146(10) 0.061(7) 0.002(7) 0.024(6) F463 0.056(6) 0.199(12) 0.043(5) 0.023(6) 0.004(4) 0.043(7) C47 0.024(5) 0.041(6) 0.025(5) 0.005(4) 0.009(5) 0.002(5) C48 0.020(5) 0.036(6) 0.026(5) 0.008(4) 0.008(4) 0.007(5) C49 0.029(6) 0.041(6) 0.025(5) 0.006(5) 0.013(5) 0.010(5) C50 0.031(6) 0.029(5) 0.032(5) 0.014(4) 0.013(5) 0.003(5) C501 0.050(8) 0.041(7) 0.048(7) 0.018(6) 0.020(7) -0.001(6) F501 0.073(7) 0.048(5) 0.208(12) 0.015(6) 0.072(8) 0.021(5) F502 0.205(12) 0.044(5) 0.113(8) 0.037(5) 0.096(9) 0.017(6) F503 0.128(9) 0.047(5) 0.078(6) -0.009(5) 0.002(6) 0.009(6) C51 0.032(6) 0.039(6) 0.035(6) 0.019(5) 0.015(5) 0.005(5) C52 0.030(6) 0.055(7) 0.026(5) 0.019(5) 0.018(5) 0.010(5) C521 0.065(9) 0.059(8) 0.049(7) 0.021(6) 0.043(7) 0.017(7) F521 0.196(14) 0.238(15) 0.061(6) 0.067(8) 0.084(8) 0.107(12) F522 0.118(10) 0.33(2) 0.134(10) -0.145(12) 0.115(10) -0.143(12) F523 0.217(14) 0.090(7) 0.116(8) 0.016(6) 0.139(10) 0.030(8) C53 0.028(6) 0.038(6) 0.027(5) 0.010(5) 0.008(5) 0.006(5) C54 0.029(6) 0.028(5) 0.028(5) 0.010(4) 0.011(5) 0.001(5) C55 0.026(6) 0.038(6) 0.026(5) 0.011(5) 0.009(5) 0.005(5) C56 0.030(6) 0.041(6) 0.028(5) 0.009(5) 0.006(5) -0.001(5) C561 0.057(9) 0.055(8) 0.035(7) 0.007(6) 0.015(7) 0.001(7) F561 0.182(15) 0.244(18) 0.056(6) -0.059(9) -0.046(8) 0.114(14) F562 0.113(10) 0.208(14) 0.095(8) -0.090(9) 0.062(8) -0.056(10) F563 0.46(3) 0.064(7) 0.094(9) -0.038(6) 0.117(14) -0.080(12) C57 0.026(6) 0.042(6) 0.039(6) 0.018(5) 0.004(5) -0.002(5) C58 0.025(6) 0.042(6) 0.036(6) 0.016(5) 0.016(5) 0.005(5) C581 0.033(7) 0.057(8) 0.055(8) 0.017(6) 0.019(6) 0.011(6) F581 0.069(6) 0.158(9) 0.072(5) 0.052(6) 0.049(5) 0.060(6) F582 0.028(4) 0.133(8) 0.084(6) 0.011(6) 0.013(4) 0.019(5) F583 0.075(6) 0.066(6) 0.140(9) 0.035(6) 0.056(6) 0.034(5) C59 0.028(6) 0.026(5) 0.033(5) 0.007(4) 0.009(5) 0.004(5) C60 0.025(5) 0.031(5) 0.030(5) 0.010(4) 0.012(5) 0.006(5) C61 0.020(5) 0.038(6) 0.027(5) 0.011(5) 0.003(5) 0.000(5) C62 0.033(6) 0.033(6) 0.042(6) 0.015(5) 0.013(5) 0.006(5) C621 0.053(9) 0.038(7) 0.080(10) 0.020(7) 0.009(8) 0.011(7) F621 0.038(5) 0.057(5) 0.199(11) 0.055(7) -0.008(6) 0.012(4) F622 0.084(7) 0.035(4) 0.090(6) 0.011(4) 0.002(5) 0.014(4) F623 0.139(9) 0.064(6) 0.083(6) 0.048(5) 0.025(6) 0.021(6) C63 0.046(7) 0.029(6) 0.046(7) 0.004(5) 0.011(6) 0.005(6) C64 0.052(8) 0.040(7) 0.040(6) 0.006(5) 0.012(6) 0.008(6) C641 0.107(16) 0.062(11) 0.059(10) 0.012(9) -0.023(10) 0.026(11) F641 0.228(17) 0.062(7) 0.095(8) -0.007(6) -0.093(9) -0.003(9) F642 0.25(2) 0.164(13) 0.066(7) 0.057(9) -0.049(10) -0.045(14) F643 0.105(11) 0.39(3) 0.101(10) -0.063(14) -0.066(9) 0.124(16) C65 0.045(7) 0.032(6) 0.029(5) 0.013(5) 0.007(5) 0.006(5) _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 Re N1 1.735(10) . yes Re N2 1.766(8) . yes Re P2 2.454(3) . yes Re P1 2.462(3) . yes P1 C7 1.850(10) . yes P1 C13 1.857(10) . yes P1 C1 1.862(10) . yes C1 C2 1.519(14) . yes C1 C6 1.536(13) . yes C1 H1 1.0000 . yes C2 C3 1.524(15) . yes C2 H2A 0.9900 . yes C2 H2B 0.9900 . yes C3 C4 1.526(16) . yes C3 H3A 0.9900 . yes C3 H3B 0.9900 . yes C4 C5 1.514(16) . yes C4 H4A 0.9900 . yes C4 H4B 0.9900 . yes C5 C6 1.529(14) . yes C5 H5A 0.9900 . yes C5 H5B 0.9900 . yes C6 H6A 0.9900 . yes C6 H6B 0.9900 . yes C7 C8 1.514(15) . yes C7 C12 1.539(14) . yes C7 H7 1.0000 . yes C8 C9 1.514(14) . yes C8 H8A 0.9900 . yes C8 H8B 0.9900 . yes C9 C10 1.511(17) . yes C9 H9A 0.9900 . yes C9 H9B 0.9900 . yes C10 C11 1.527(19) . yes C10 H10A 0.9900 . yes C10 H10B 0.9900 . yes C11 C12 1.530(14) . yes C11 H11A 0.9900 . yes C11 H11B 0.9900 . yes C12 H12A 0.9900 . yes C12 H12B 0.9900 . yes C13 C18 1.464(15) . yes C13 C14 1.537(15) . yes C13 H13 1.0000 . yes C14 C15 1.539(15) . yes C14 H14A 0.9900 . yes C14 H14B 0.9900 . yes C15 C16 1.470(17) . yes C15 H15A 0.9900 . yes C15 H15B 0.9900 . yes C16 C17 1.513(18) . yes C16 H16A 0.9900 . yes C16 H16B 0.9900 . yes C17 C18 1.552(16) . yes C17 H17A 0.9900 . yes C17 H17B 0.9900 . yes C18 H18A 0.9900 . yes C18 H18B 0.9900 . yes P2 C19 1.841(10) . yes P2 C31 1.845(12) . yes P2 C25 1.851(12) . yes C19 C20 1.508(15) . yes C19 C24 1.524(15) . yes C19 H19 1.0000 . yes C20 C21 1.529(14) . yes C20 H20A 0.9900 . yes C20 H20B 0.9900 . yes C21 C22 1.503(18) . yes C21 H21A 0.9900 . yes C21 H21B 0.9900 . yes C22 C23 1.494(17) . yes C22 H22A 0.9900 . yes C22 H22B 0.9900 . yes C23 C24 1.509(14) . yes C23 H23A 0.9900 . yes C23 H23B 0.9900 . yes C24 H24A 0.9900 . yes C24 H24B 0.9900 . yes C25 C30 1.539(15) . yes C25 C26 1.542(15) . yes C25 H25 1.0000 . yes C26 C27 1.525(18) . yes C26 H26A 0.9900 . yes C26 H26B 0.9900 . yes C27 C28 1.474(18) . yes C27 H27A 0.9900 . yes C27 H27B 0.9900 . yes C28 C29 1.503(17) . yes C28 H28A 0.9900 . yes C28 H28B 0.9900 . yes C29 C30 1.505(16) . yes C29 H29A 0.9900 . yes C29 H29B 0.9900 . yes C30 H30A 0.9900 . yes C30 H30B 0.9900 . yes C31 C32 1.529(17) . yes C31 C36 1.541(19) . yes C31 H31 1.0000 . yes C32 C33 1.517(18) . yes C32 H32A 0.9900 . yes C32 H32B 0.9900 . yes C33 C34 1.53(3) . yes C33 H33A 0.9900 . yes C33 H33B 0.9900 . yes C34 C35 1.55(3) . yes C34 H34A 0.9900 . yes C34 H34B 0.9900 . yes C35 C36 1.552(19) . yes C35 H35A 0.9900 . yes C35 H35B 0.9900 . yes C36 H36A 0.9900 . yes C36 H36B 0.9900 . yes N1 O1 1.225(12) . yes N2 O2 1.180(11) . yes B1 C60 1.634(15) . yes B1 C48 1.635(14) . yes B1 C54 1.641(15) . yes B1 C42 1.642(13) . yes C42 C47 1.386(13) . yes C42 C43 1.401(12) . yes C43 C44 1.392(13) . yes C43 H43 0.9500 . yes C44 C45 1.367(15) . yes C44 C441 1.489(13) . yes C441 F442 1.300(15) . yes C441 F441 1.306(14) . yes C441 F443 1.329(15) . yes C45 C46 1.389(13) . yes C45 H45 0.9500 . yes C46 C47 1.389(13) . yes C46 C461 1.492(15) . yes C461 F461 1.285(13) . yes C461 F463 1.293(14) . yes C461 F462 1.344(16) . yes C47 H47 0.9500 . yes C48 C49 1.392(14) . yes C48 C53 1.393(12) . yes C49 C50 1.385(13) . yes C49 H49 0.9500 . yes C50 C51 1.379(13) . yes C50 C501 1.496(15) . yes C501 F503 1.297(15) . yes C501 F501 1.303(14) . yes C501 F502 1.328(12) . yes C51 C52 1.382(14) . yes C51 H51 0.9500 . yes C52 C53 1.376(13) . yes C52 C521 1.490(13) . yes C521 F522 1.242(16) . yes C521 F523 1.272(15) . yes C521 F521 1.323(16) . yes C53 H53 0.9500 . yes C54 C55 1.390(14) . yes C54 C59 1.403(13) . yes C55 C56 1.384(14) . yes C55 H55 0.9500 . yes C56 C57 1.375(14) . yes C56 C561 1.462(16) . yes C561 F563 1.248(16) . yes C561 F561 1.268(16) . yes C561 F562 1.273(15) . yes C57 C58 1.388(15) . yes C57 H57 0.9500 . yes C58 C59 1.378(14) . yes C58 C581 1.489(14) . yes C581 F582 1.321(15) . yes C581 F583 1.322(14) . yes C581 F581 1.340(13) . yes C59 H59 0.9500 . yes C60 C65 1.393(14) . yes C60 C61 1.396(13) . yes C61 C62 1.383(15) . yes C61 H61 0.9500 . yes C62 C63 1.380(16) . yes C62 C621 1.485(15) . yes C621 F622 1.309(16) . yes C621 F621 1.315(16) . yes C621 F623 1.361(16) . yes C63 C64 1.388(15) . yes C63 H63 0.9500 . yes C64 C65 1.389(16) . yes C64 C641 1.474(19) . yes C641 F643 1.23(2) . yes C641 F641 1.257(19) . yes C641 F642 1.33(2) . yes C65 H65 0.9500 . yes C37 C39 1.34(2) 2_766 yes C37 C38 1.34(2) . yes C37 H37 0.9500 . yes C38 C39 1.38(2) . yes C38 H38 0.9500 . yes C39 C37 1.34(2) 2_766 yes C39 H39 0.9500 . yes O3 C702 1.15(6) . yes O3 C703 1.35(5) . yes O3 O3 1.35(6) 2_665 yes O3 C702 1.80(6) 2_665 yes O3 H70C 1.46(3) . yes C702 C705 1.15(7) . yes C702 O3 1.80(6) 2_665 yes C702 H70A 1.05(5) . yes C702 H70B 1.05(5) . yes C703 C704 1.49(8) . yes C703 H70C 1.04(5) . yes C703 H70D 1.01(5) . yes C703 H70E 1.58(5) . yes C704 C705 1.76(8) 2_665 yes C704 H70E 1.08(7) . yes C704 H70F 0.83(7) . yes C704 H70G 0.83(7) . yes C705 C704 1.76(8) 2_665 yes C705 H70A 1.44(7) . yes C705 H70B 1.49(7) . yes C705 H70H 1.16(7) . yes C705 H70I 1.28(7) . yes C705 H70J 1.21(7) . yes 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 Re N2 115.9(4) . . yes N1 Re P2 99.0(3) . . yes N2 Re P2 93.1(3) . . yes N1 Re P1 91.5(3) . . yes N2 Re P1 97.5(3) . . yes P2 Re P1 159.93(8) . . yes C7 P1 C13 108.5(5) . . yes C7 P1 C1 107.5(5) . . yes C13 P1 C1 104.1(5) . . yes C7 P1 Re 112.0(3) . . yes C13 P1 Re 115.4(4) . . yes C1 P1 Re 108.7(3) . . yes C2 C1 C6 109.7(8) . . yes C2 C1 P1 115.1(7) . . yes C6 C1 P1 109.3(7) . . yes C2 C1 H1 107.5 . . yes C6 C1 H1 107.5 . . yes P1 C1 H1 107.5 . . yes C1 C2 C3 112.6(9) . . yes C1 C2 H2A 109.1 . . yes C3 C2 H2A 109.1 . . yes C1 C2 H2B 109.1 . . yes C3 C2 H2B 109.1 . . yes H2A C2 H2B 107.8 . . yes C2 C3 C4 111.4(10) . . yes C2 C3 H3A 109.4 . . yes C4 C3 H3A 109.4 . . yes C2 C3 H3B 109.4 . . yes C4 C3 H3B 109.4 . . yes H3A C3 H3B 108.0 . . yes C5 C4 C3 111.4(10) . . yes C5 C4 H4A 109.4 . . yes C3 C4 H4A 109.4 . . yes C5 C4 H4B 109.4 . . yes C3 C4 H4B 109.4 . . yes H4A C4 H4B 108.0 . . yes C4 C5 C6 111.1(9) . . yes C4 C5 H5A 109.4 . . yes C6 C5 H5A 109.4 . . yes C4 C5 H5B 109.4 . . yes C6 C5 H5B 109.4 . . yes H5A C5 H5B 108.0 . . yes C5 C6 C1 111.8(10) . . yes C5 C6 H6A 109.3 . . yes C1 C6 H6A 109.3 . . yes C5 C6 H6B 109.3 . . yes C1 C6 H6B 109.3 . . yes H6A C6 H6B 107.9 . . yes C8 C7 C12 112.9(8) . . yes C8 C7 P1 114.7(7) . . yes C12 C7 P1 111.7(7) . . yes C8 C7 H7 105.6 . . yes C12 C7 H7 105.6 . . yes P1 C7 H7 105.6 . . yes C7 C8 C9 110.8(10) . . yes C7 C8 H8A 109.5 . . yes C9 C8 H8A 109.5 . . yes C7 C8 H8B 109.5 . . yes C9 C8 H8B 109.5 . . yes H8A C8 H8B 108.1 . . yes C10 C9 C8 112.3(10) . . yes C10 C9 H9A 109.1 . . yes C8 C9 H9A 109.1 . . yes C10 C9 H9B 109.1 . . yes C8 C9 H9B 109.1 . . yes H9A C9 H9B 107.9 . . yes C9 C10 C11 111.0(10) . . yes C9 C10 H10A 109.4 . . yes C11 C10 H10A 109.4 . . yes C9 C10 H10B 109.4 . . yes C11 C10 H10B 109.4 . . yes H10A C10 H10B 108.0 . . yes C10 C11 C12 110.8(10) . . yes C10 C11 H11A 109.5 . . yes C12 C11 H11A 109.5 . . yes C10 C11 H11B 109.5 . . yes C12 C11 H11B 109.5 . . yes H11A C11 H11B 108.1 . . yes C11 C12 C7 110.1(9) . . yes C11 C12 H12A 109.6 . . yes C7 C12 H12A 109.7 . . yes C11 C12 H12B 109.6 . . yes C7 C12 H12B 109.6 . . yes H12A C12 H12B 108.2 . . yes C18 C13 C14 110.2(9) . . yes C18 C13 P1 116.4(8) . . yes C14 C13 P1 109.2(7) . . yes C18 C13 H13 106.9 . . yes C14 C13 H13 106.9 . . yes P1 C13 H13 106.9 . . yes C13 C14 C15 110.2(9) . . yes C13 C14 H14A 109.6 . . yes C15 C14 H14A 109.6 . . yes C13 C14 H14B 109.6 . . yes C15 C14 H14B 109.6 . . yes H14A C14 H14B 108.1 . . yes C16 C15 C14 112.0(10) . . yes C16 C15 H15A 109.2 . . yes C14 C15 H15A 109.2 . . yes C16 C15 H15B 109.2 . . yes C14 C15 H15B 109.2 . . yes H15A C15 H15B 107.9 . . yes C15 C16 C17 110.3(11) . . yes C15 C16 H16A 109.6 . . yes C17 C16 H16A 109.6 . . yes C15 C16 H16B 109.6 . . yes C17 C16 H16B 109.6 . . yes H16A C16 H16B 108.1 . . yes C16 C17 C18 110.7(11) . . yes C16 C17 H17A 109.5 . . yes C18 C17 H17A 109.5 . . yes C16 C17 H17B 109.5 . . yes C18 C17 H17B 109.5 . . yes H17A C17 H17B 108.1 . . yes C13 C18 C17 110.9(9) . . yes C13 C18 H18A 109.5 . . yes C17 C18 H18A 109.5 . . yes C13 C18 H18B 109.5 . . yes C17 C18 H18B 109.5 . . yes H18A C18 H18B 108.0 . . yes C19 P2 C31 107.4(5) . . yes C19 P2 C25 105.5(5) . . yes C31 P2 C25 109.4(5) . . yes C19 P2 Re 115.9(4) . . yes C31 P2 Re 105.2(4) . . yes C25 P2 Re 113.3(3) . . yes C20 C19 C24 110.4(9) . . yes C20 C19 P2 112.3(7) . . yes C24 C19 P2 113.1(7) . . yes C20 C19 H19 106.9 . . yes C24 C19 H19 106.9 . . yes P2 C19 H19 106.9 . . yes C19 C20 C21 112.4(10) . . yes C19 C20 H20A 109.1 . . yes C21 C20 H20A 109.1 . . yes C19 C20 H20B 109.1 . . yes C21 C20 H20B 109.1 . . yes H20A C20 H20B 107.8 . . yes C22 C21 C20 111.1(10) . . yes C22 C21 H21A 109.4 . . yes C20 C21 H21A 109.4 . . yes C22 C21 H21B 109.4 . . yes C20 C21 H21B 109.4 . . yes H21A C21 H21B 108.0 . . yes C23 C22 C21 111.3(11) . . yes C23 C22 H22A 109.4 . . yes C21 C22 H22A 109.4 . . yes C23 C22 H22B 109.4 . . yes C21 C22 H22B 109.4 . . yes H22A C22 H22B 108.0 . . yes C22 C23 C24 111.4(10) . . yes C22 C23 H23A 109.4 . . yes C24 C23 H23A 109.4 . . yes C22 C23 H23B 109.4 . . yes C24 C23 H23B 109.4 . . yes H23A C23 H23B 108.0 . . yes C23 C24 C19 113.3(10) . . yes C23 C24 H24A 108.9 . . yes C19 C24 H24A 108.9 . . yes C23 C24 H24B 108.9 . . yes C19 C24 H24B 108.9 . . yes H24A C24 H24B 107.7 . . yes C30 C25 C26 109.6(9) . . yes C30 C25 P2 112.1(8) . . yes C26 C25 P2 113.7(8) . . yes C30 C25 H25 107.0 . . yes C26 C25 H25 107.0 . . yes P2 C25 H25 107.0 . . yes C27 C26 C25 110.2(11) . . yes C27 C26 H26A 109.6 . . yes C25 C26 H26A 109.6 . . yes C27 C26 H26B 109.6 . . yes C25 C26 H26B 109.6 . . yes H26A C26 H26B 108.1 . . yes C28 C27 C26 113.5(11) . . yes C28 C27 H27A 108.9 . . yes C26 C27 H27A 108.9 . . yes C28 C27 H27B 108.9 . . yes C26 C27 H27B 108.9 . . yes H27A C27 H27B 107.7 . . yes C27 C28 C29 112.4(11) . . yes C27 C28 H28A 109.1 . . yes C29 C28 H28A 109.1 . . yes C27 C28 H28B 109.1 . . yes C29 C28 H28B 109.1 . . yes H28A C28 H28B 107.8 . . yes C28 C29 C30 110.7(10) . . yes C28 C29 H29A 109.5 . . yes C30 C29 H29A 109.5 . . yes C28 C29 H29B 109.5 . . yes C30 C29 H29B 109.5 . . yes H29A C29 H29B 108.1 . . yes C29 C30 C25 112.0(10) . . yes C29 C30 H30A 109.2 . . yes C25 C30 H30A 109.2 . . yes C29 C30 H30B 109.2 . . yes C25 C30 H30B 109.2 . . yes H30A C30 H30B 107.9 . . yes C32 C31 C36 114.6(11) . . yes C32 C31 P2 117.6(9) . . yes C36 C31 P2 109.8(8) . . yes C32 C31 H31 104.4 . . yes C36 C31 H31 104.4 . . yes P2 C31 H31 104.4 . . yes C33 C32 C31 111.0(12) . . yes C33 C32 H32A 109.4 . . yes C31 C32 H32A 109.4 . . yes C33 C32 H32B 109.4 . . yes C31 C32 H32B 109.4 . . yes H32A C32 H32B 108.0 . . yes C32 C33 C34 110.7(13) . . yes C32 C33 H33A 109.5 . . yes C34 C33 H33A 109.5 . . yes C32 C33 H33B 109.5 . . yes C34 C33 H33B 109.5 . . yes H33A C33 H33B 108.1 . . yes C33 C34 C35 112.8(14) . . yes C33 C34 H34A 109.0 . . yes C35 C34 H34A 109.0 . . yes C33 C34 H34B 109.0 . . yes C35 C34 H34B 109.0 . . yes H34A C34 H34B 107.8 . . yes C34 C35 C36 110.9(14) . . yes C34 C35 H35A 109.5 . . yes C36 C35 H35A 109.5 . . yes C34 C35 H35B 109.5 . . yes C36 C35 H35B 109.5 . . yes H35A C35 H35B 108.1 . . yes C31 C36 C35 109.6(13) . . yes C31 C36 H36A 109.7 . . yes C35 C36 H36A 109.7 . . yes C31 C36 H36B 109.7 . . yes C35 C36 H36B 109.7 . . yes H36A C36 H36B 108.2 . . yes O1 N1 Re 166.9(9) . . yes O2 N2 Re 165.7(9) . . yes C60 B1 C48 111.6(8) . . yes C60 B1 C54 112.5(8) . . yes C48 B1 C54 103.9(8) . . yes C60 B1 C42 102.7(8) . . yes C48 B1 C42 112.5(8) . . yes C54 B1 C42 113.8(8) . . yes C47 C42 C43 115.9(8) . . yes C47 C42 B1 122.0(8) . . yes C43 C42 B1 121.5(8) . . yes C44 C43 C42 122.0(9) . . yes C44 C43 H43 119.0 . . yes C42 C43 H43 119.0 . . yes C45 C44 C43 121.0(9) . . yes C45 C44 C441 120.8(9) . . yes C43 C44 C441 118.2(10) . . yes F442 C441 F441 108.2(11) . . yes F442 C441 F443 103.8(11) . . yes F441 C441 F443 104.4(12) . . yes F442 C441 C44 113.2(11) . . yes F441 C441 C44 113.6(10) . . yes F443 C441 C44 112.9(10) . . yes C44 C45 C46 118.1(9) . . yes C44 C45 H45 121.0 . . yes C46 C45 H45 121.0 . . yes C47 C46 C45 120.8(10) . . yes C47 C46 C461 118.8(9) . . yes C45 C46 C461 120.4(9) . . yes F461 C461 F463 110.9(13) . . yes F461 C461 F462 103.4(11) . . yes F463 C461 F462 100.9(11) . . yes F461 C461 C46 114.2(10) . . yes F463 C461 C46 113.6(10) . . yes F462 C461 C46 112.7(12) . . yes C42 C47 C46 122.2(9) . . yes C42 C47 H47 118.9 . . yes C46 C47 H47 118.9 . . yes C49 C48 C53 115.4(9) . . yes C49 C48 B1 121.7(8) . . yes C53 C48 B1 122.2(8) . . yes C50 C49 C48 122.4(8) . . yes C50 C49 H49 118.8 . . yes C48 C49 H49 118.8 . . yes C51 C50 C49 120.9(9) . . yes C51 C50 C501 119.8(8) . . yes C49 C50 C501 119.3(8) . . yes F503 C501 F501 105.4(11) . . yes F503 C501 F502 105.5(11) . . yes F501 C501 F502 105.6(11) . . yes F503 C501 C50 113.4(10) . . yes F501 C501 C50 113.2(10) . . yes F502 C501 C50 113.1(9) . . yes C50 C51 C52 117.8(8) . . yes C50 C51 H51 121.1 . . yes C52 C51 H51 121.1 . . yes C53 C52 C51 121.0(8) . . yes C53 C52 C521 120.1(10) . . yes C51 C52 C521 118.9(9) . . yes F522 C521 F523 108.2(13) . . yes F522 C521 F521 103.2(13) . . yes F523 C521 F521 100.1(13) . . yes F522 C521 C52 114.5(12) . . yes F523 C521 C52 115.7(10) . . yes F521 C521 C52 113.5(10) . . yes C52 C53 C48 122.5(10) . . yes C52 C53 H53 118.7 . . yes C48 C53 H53 118.7 . . yes C55 C54 C59 114.8(9) . . yes C55 C54 B1 123.9(8) . . yes C59 C54 B1 120.9(8) . . yes C56 C55 C54 122.9(9) . . yes C56 C55 H55 118.6 . . yes C54 C55 H55 118.6 . . yes C57 C56 C55 120.9(10) . . yes C57 C56 C561 119.6(11) . . yes C55 C56 C561 119.5(10) . . yes F563 C561 F561 105.2(17) . . yes F563 C561 F562 101.3(15) . . yes F561 C561 F562 102.2(13) . . yes F563 C561 C56 115.1(11) . . yes F561 C561 C56 115.4(12) . . yes F562 C561 C56 115.8(12) . . yes C56 C57 C58 118.0(10) . . yes C56 C57 H57 121.0 . . yes C58 C57 H57 121.0 . . yes C59 C58 C57 120.4(9) . . yes C59 C58 C581 118.8(10) . . yes C57 C58 C581 120.8(10) . . yes F582 C581 F583 105.0(10) . . yes F582 C581 F581 105.7(10) . . yes F583 C581 F581 106.2(11) . . yes F582 C581 C58 113.6(11) . . yes F583 C581 C58 113.3(10) . . yes F581 C581 C58 112.4(10) . . yes C58 C59 C54 122.9(9) . . yes C58 C59 H59 118.5 . . yes C54 C59 H59 118.5 . . yes C65 C60 C61 115.0(9) . . yes C65 C60 B1 121.3(8) . . yes C61 C60 B1 123.5(9) . . yes C62 C61 C60 122.9(9) . . yes C62 C61 H61 118.6 . . yes C60 C61 H61 118.6 . . yes C63 C62 C61 120.8(9) . . yes C63 C62 C621 119.4(11) . . yes C61 C62 C621 119.8(11) . . yes F622 C621 F621 109.4(12) . . yes F622 C621 F623 104.4(11) . . yes F621 C621 F623 102.8(12) . . yes F622 C621 C62 114.8(12) . . yes F621 C621 C62 112.4(11) . . yes F623 C621 C62 112.0(11) . . yes C62 C63 C64 118.0(10) . . yes C62 C63 H63 121.0 . . yes C64 C63 H63 121.0 . . yes C63 C64 C65 120.3(11) . . yes C63 C64 C641 120.3(12) . . yes C65 C64 C641 119.4(11) . . yes F643 C641 F641 109(2) . . yes F643 C641 F642 98.0(17) . . yes F641 C641 F642 104.0(17) . . yes F643 C641 C64 114.9(16) . . yes F641 C641 C64 116.6(13) . . yes F642 C641 C64 112.6(18) . . yes C64 C65 C60 122.9(10) . . yes C64 C65 H65 118.5 . . yes C60 C65 H65 118.5 . . yes C39 C37 C38 121(2) 2_766 . yes C39 C37 H37 119.3 2_766 . yes C38 C37 H37 119.3 . . yes C37 C38 C39 120(2) . . yes C37 C38 H38 120.2 . . yes C39 C38 H38 120.2 . . yes C37 C39 C38 119.0(19) 2_766 . yes C37 C39 H39 120.5 2_766 . yes C38 C39 H39 120.5 . . yes C702 O3 C703 128(5) . . yes C702 O3 O3 92(5) . 2_665 yes C703 O3 O3 140(6) . 2_665 yes C702 O3 C702 131(4) . 2_665 yes C703 O3 C702 101(4) . 2_665 yes O3 O3 C702 40(3) 2_665 2_665 yes C702 O3 H70C 97(4) . . yes C703 O3 H70C 43(2) . . yes O3 O3 H70C 153(4) 2_665 . yes C702 O3 H70C 126(4) 2_665 . yes C705 C702 O3 155(7) . . yes C705 C702 O3 106(5) . 2_665 yes O3 C702 O3 49(4) . 2_665 yes C705 C702 H70A 81(5) . . yes O3 C702 H70A 113(5) . . yes O3 C702 H70A 130(4) 2_665 . yes C705 C702 H70B 85(6) . . yes O3 C702 H70B 113(5) . . yes O3 C702 H70B 135(4) 2_665 . yes H70A C702 H70B 94(4) . . yes O3 C703 C704 121(5) . . yes O3 C703 H70C 74(3) . . yes C704 C703 H70C 129(5) . . yes O3 C703 H70D 76(4) . . yes C704 C703 H70D 132(5) . . yes H70C C703 H70D 97(4) . . yes O3 C703 H70E 162(4) . . yes C704 C703 H70E 41(3) . . yes H70C C703 H70E 114(4) . . yes H70D C703 H70E 117(4) . . yes C703 C704 C705 94(5) . 2_665 yes C703 C704 H70E 74(5) . . yes C705 C704 H70E 168(7) 2_665 . yes C703 C704 H70F 96(6) . . yes C705 C704 H70F 72(5) 2_665 . yes H70E C704 H70F 109(7) . . yes C703 C704 H70G 98(6) . . yes C705 C704 H70G 71(5) 2_665 . yes H70E C704 H70G 109(7) . . yes H70F C704 H70G 141(9) . . yes C702 C705 C704 118(6) . 2_665 yes C702 C705 H70A 47(4) . . yes C704 C705 H70A 141(5) 2_665 . yes C702 C705 H70B 45(4) . . yes C704 C705 H70B 136(5) 2_665 . yes H70A C705 H70B 64(3) . . yes C702 C705 H70H 146(7) . . yes C704 C705 H70H 95(5) 2_665 . yes H70A C705 H70H 112(5) . . yes H70B C705 H70H 105(4) . . yes C702 C705 H70I 120(6) . . yes C704 C705 H70I 40(3) 2_665 . yes H70A C705 H70I 166(6) . . yes H70B C705 H70I 107(4) . . yes H70H C705 H70I 80(4) . . yes C702 C705 H70J 127(6) . . yes C704 C705 H70J 44(3) 2_665 . yes H70A C705 H70J 110(4) . . yes H70B C705 H70J 171(6) . . yes H70H C705 H70J 83(5) . . yes H70I C705 H70J 78(4) . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Re P1 C7 -58.8(5) . . . . yes N2 Re P1 C7 57.6(5) . . . . yes P2 Re P1 C7 179.1(4) . . . . yes N1 Re P1 C13 176.3(5) . . . . yes N2 Re P1 C13 -67.3(5) . . . . yes P2 Re P1 C13 54.2(5) . . . . yes N1 Re P1 C1 59.9(4) . . . . yes N2 Re P1 C1 176.3(5) . . . . yes P2 Re P1 C1 -62.2(4) . . . . yes C7 P1 C1 C2 31.2(9) . . . . yes C13 P1 C1 C2 146.2(8) . . . . yes Re P1 C1 C2 -90.3(7) . . . . yes C7 P1 C1 C6 155.2(7) . . . . yes C13 P1 C1 C6 -89.8(8) . . . . yes Re P1 C1 C6 33.7(7) . . . . yes C6 C1 C2 C3 55.0(12) . . . . yes P1 C1 C2 C3 178.8(8) . . . . yes C1 C2 C3 C4 -55.0(14) . . . . yes C2 C3 C4 C5 54.3(15) . . . . yes C3 C4 C5 C6 -55.1(15) . . . . yes C4 C5 C6 C1 56.2(13) . . . . yes C2 C1 C6 C5 -55.4(12) . . . . yes P1 C1 C6 C5 177.5(7) . . . . yes C13 P1 C7 C8 90.9(8) . . . . yes C1 P1 C7 C8 -157.1(7) . . . . yes Re P1 C7 C8 -37.7(8) . . . . yes C13 P1 C7 C12 -39.1(9) . . . . yes C1 P1 C7 C12 72.9(8) . . . . yes Re P1 C7 C12 -167.7(6) . . . . yes C12 C7 C8 C9 -53.6(12) . . . . yes P1 C7 C8 C9 177.0(8) . . . . yes C7 C8 C9 C10 54.3(14) . . . . yes C8 C9 C10 C11 -56.5(15) . . . . yes C9 C10 C11 C12 57.0(14) . . . . yes C10 C11 C12 C7 -55.4(13) . . . . yes C8 C7 C12 C11 54.5(12) . . . . yes P1 C7 C12 C11 -174.6(8) . . . . yes C7 P1 C13 C18 168.4(9) . . . . yes C1 P1 C13 C18 54.2(11) . . . . yes Re P1 C13 C18 -64.9(10) . . . . yes C7 P1 C13 C14 -66.0(9) . . . . yes C1 P1 C13 C14 179.7(8) . . . . yes Re P1 C13 C14 60.6(8) . . . . yes C18 C13 C14 C15 -56.4(13) . . . . yes P1 C13 C14 C15 174.6(8) . . . . yes C13 C14 C15 C16 56.3(15) . . . . yes C14 C15 C16 C17 -56.4(17) . . . . yes C15 C16 C17 C18 56.2(17) . . . . yes C14 C13 C18 C17 57.4(14) . . . . yes P1 C13 C18 C17 -177.5(9) . . . . yes C16 C17 C18 C13 -57.8(16) . . . . yes N1 Re P2 C19 -51.9(5) . . . . yes N2 Re P2 C19 -168.8(5) . . . . yes P1 Re P2 C19 69.1(5) . . . . yes N1 Re P2 C31 -170.3(5) . . . . yes N2 Re P2 C31 72.8(5) . . . . yes P1 Re P2 C31 -49.3(5) . . . . yes N1 Re P2 C25 70.3(5) . . . . yes N2 Re P2 C25 -46.6(5) . . . . yes P1 Re P2 C25 -168.8(4) . . . . yes C31 P2 C19 C20 -172.4(9) . . . . yes C25 P2 C19 C20 -55.8(10) . . . . yes Re P2 C19 C20 70.4(9) . . . . yes C31 P2 C19 C24 61.9(9) . . . . yes C25 P2 C19 C24 178.5(8) . . . . yes Re P2 C19 C24 -55.3(9) . . . . yes C24 C19 C20 C21 -52.1(14) . . . . yes P2 C19 C20 C21 -179.3(9) . . . . yes C19 C20 C21 C22 55.1(16) . . . . yes C20 C21 C22 C23 -56.2(16) . . . . yes C21 C22 C23 C24 55.8(16) . . . . yes C22 C23 C24 C19 -54.2(15) . . . . yes C20 C19 C24 C23 52.0(13) . . . . yes P2 C19 C24 C23 178.7(9) . . . . yes C19 P2 C25 C30 92.2(8) . . . . yes C31 P2 C25 C30 -152.6(7) . . . . yes Re P2 C25 C30 -35.6(8) . . . . yes C19 P2 C25 C26 -142.8(8) . . . . yes C31 P2 C25 C26 -27.6(9) . . . . yes Re P2 C25 C26 89.4(8) . . . . yes C30 C25 C26 C27 -53.7(13) . . . . yes P2 C25 C26 C27 180.0(8) . . . . yes C25 C26 C27 C28 54.0(15) . . . . yes C26 C27 C28 C29 -54.5(16) . . . . yes C27 C28 C29 C30 54.7(15) . . . . yes C28 C29 C30 C25 -56.3(13) . . . . yes C26 C25 C30 C29 56.5(12) . . . . yes P2 C25 C30 C29 -176.3(7) . . . . yes C19 P2 C31 C32 42.2(11) . . . . yes C25 P2 C31 C32 -71.8(11) . . . . yes Re P2 C31 C32 166.2(9) . . . . yes C19 P2 C31 C36 -91.2(9) . . . . yes C25 P2 C31 C36 154.8(8) . . . . yes Re P2 C31 C36 32.8(9) . . . . yes C36 C31 C32 C33 -54.6(15) . . . . yes P2 C31 C32 C33 174.1(10) . . . . yes C31 C32 C33 C34 54.4(18) . . . . yes C32 C33 C34 C35 -57(2) . . . . yes C33 C34 C35 C36 56(2) . . . . yes C32 C31 C36 C35 52.9(15) . . . . yes P2 C31 C36 C35 -172.1(10) . . . . yes C34 C35 C36 C31 -52.0(17) . . . . yes N2 Re N1 O1 -3(4) . . . . yes P2 Re N1 O1 -101(4) . . . . yes P1 Re N1 O1 96(4) . . . . yes N1 Re N2 O2 -7(4) . . . . yes P2 Re N2 O2 95(3) . . . . yes P1 Re N2 O2 -102(3) . . . . yes C60 B1 C42 C47 87.0(11) . . . . yes C48 B1 C42 C47 -33.2(14) . . . . yes C54 B1 C42 C47 -151.1(9) . . . . yes C60 B1 C42 C43 -83.8(11) . . . . yes C48 B1 C42 C43 156.0(9) . . . . yes C54 B1 C42 C43 38.1(13) . . . . yes C47 C42 C43 C44 -0.1(15) . . . . yes B1 C42 C43 C44 171.3(10) . . . . yes C42 C43 C44 C45 -1.4(17) . . . . yes C42 C43 C44 C441 179.7(10) . . . . yes C45 C44 C441 F442 114.8(13) . . . . yes C43 C44 C441 F442 -66.3(15) . . . . yes C45 C44 C441 F441 -9.2(18) . . . . yes C43 C44 C441 F441 169.8(12) . . . . yes C45 C44 C441 F443 -127.8(12) . . . . yes C43 C44 C441 F443 51.2(16) . . . . yes C43 C44 C45 C46 1.1(17) . . . . yes C441 C44 C45 C46 180.0(11) . . . . yes C44 C45 C46 C47 0.7(16) . . . . yes C44 C45 C46 C461 -179.0(11) . . . . yes C47 C46 C461 F461 -171.7(12) . . . . yes C45 C46 C461 F461 8.0(19) . . . . yes C47 C46 C461 F463 -43.2(18) . . . . yes C45 C46 C461 F463 136.5(12) . . . . yes C47 C46 C461 F462 70.8(14) . . . . yes C45 C46 C461 F462 -109.5(12) . . . . yes C43 C42 C47 C46 1.8(15) . . . . yes B1 C42 C47 C46 -169.5(10) . . . . yes C45 C46 C47 C42 -2.2(17) . . . . yes C461 C46 C47 C42 177.5(11) . . . . yes C60 B1 C48 C49 -158.0(9) . . . . yes C54 B1 C48 C49 80.4(11) . . . . yes C42 B1 C48 C49 -43.2(13) . . . . yes C60 B1 C48 C53 31.7(13) . . . . yes C54 B1 C48 C53 -89.9(11) . . . . yes C42 B1 C48 C53 146.5(9) . . . . yes C53 C48 C49 C50 -0.9(15) . . . . yes B1 C48 C49 C50 -171.8(10) . . . . yes C48 C49 C50 C51 -0.1(16) . . . . yes C48 C49 C50 C501 178.4(10) . . . . yes C51 C50 C501 F503 114.9(12) . . . . yes C49 C50 C501 F503 -63.7(14) . . . . yes C51 C50 C501 F501 -125.1(12) . . . . yes C49 C50 C501 F501 56.3(15) . . . . yes C51 C50 C501 F502 -5.1(17) . . . . yes C49 C50 C501 F502 176.3(11) . . . . yes C49 C50 C51 C52 0.5(16) . . . . yes C501 C50 C51 C52 -178.1(11) . . . . yes C50 C51 C52 C53 0.2(16) . . . . yes C50 C51 C52 C521 179.4(10) . . . . yes C53 C52 C521 F522 116.9(16) . . . . yes C51 C52 C521 F522 -62.2(18) . . . . yes C53 C52 C521 F523 -10.0(18) . . . . yes C51 C52 C521 F523 170.9(13) . . . . yes C53 C52 C521 F521 -124.9(14) . . . . yes C51 C52 C521 F521 56.0(17) . . . . yes C51 C52 C53 C48 -1.4(16) . . . . yes C521 C52 C53 C48 179.5(10) . . . . yes C49 C48 C53 C52 1.6(15) . . . . yes B1 C48 C53 C52 172.5(10) . . . . yes C60 B1 C54 C55 146.8(9) . . . . yes C48 B1 C54 C55 -92.3(10) . . . . yes C42 B1 C54 C55 30.5(13) . . . . yes C60 B1 C54 C59 -40.6(12) . . . . yes C48 B1 C54 C59 80.4(10) . . . . yes C42 B1 C54 C59 -156.9(8) . . . . yes C59 C54 C55 C56 1.7(14) . . . . yes B1 C54 C55 C56 174.8(9) . . . . yes C54 C55 C56 C57 1.4(15) . . . . yes C54 C55 C56 C561 -177.6(10) . . . . yes C57 C56 C561 F563 -94.8(18) . . . . yes C55 C56 C561 F563 84.3(19) . . . . yes C57 C56 C561 F561 28.2(19) . . . . yes C55 C56 C561 F561 -152.8(15) . . . . yes C57 C56 C561 F562 147.5(13) . . . . yes C55 C56 C561 F562 -33.5(18) . . . . yes C55 C56 C57 C58 -3.2(15) . . . . yes C561 C56 C57 C58 175.8(10) . . . . yes C56 C57 C58 C59 1.9(14) . . . . yes C56 C57 C58 C581 -177.8(10) . . . . yes C59 C58 C581 F582 -165.0(10) . . . . yes C57 C58 C581 F582 14.7(15) . . . . yes C59 C58 C581 F583 75.3(13) . . . . yes C57 C58 C581 F583 -105.0(13) . . . . yes C59 C58 C581 F581 -45.1(15) . . . . yes C57 C58 C581 F581 134.6(11) . . . . yes C57 C58 C59 C54 1.3(15) . . . . yes C581 C58 C59 C54 -179.0(9) . . . . yes C55 C54 C59 C58 -3.1(13) . . . . yes B1 C54 C59 C58 -176.3(9) . . . . yes C48 B1 C60 C65 46.1(12) . . . . yes C54 B1 C60 C65 162.5(8) . . . . yes C42 B1 C60 C65 -74.7(10) . . . . yes C48 B1 C60 C61 -138.2(9) . . . . yes C54 B1 C60 C61 -21.8(12) . . . . yes C42 B1 C60 C61 101.0(10) . . . . yes C65 C60 C61 C62 -1.7(14) . . . . yes B1 C60 C61 C62 -177.6(9) . . . . yes C60 C61 C62 C63 0.3(15) . . . . yes C60 C61 C62 C621 -177.0(10) . . . . yes C63 C62 C621 F622 -3.6(18) . . . . yes C61 C62 C621 F622 173.7(11) . . . . yes C63 C62 C621 F621 -129.5(13) . . . . yes C61 C62 C621 F621 47.8(17) . . . . yes C63 C62 C621 F623 115.2(13) . . . . yes C61 C62 C621 F623 -67.4(15) . . . . yes C61 C62 C63 C64 2.6(16) . . . . yes C621 C62 C63 C64 179.9(11) . . . . yes C62 C63 C64 C65 -4.2(17) . . . . yes C62 C63 C64 C641 176.8(14) . . . . yes C63 C64 C641 F643 -130(2) . . . . yes C65 C64 C641 F643 51(3) . . . . yes C63 C64 C641 F641 -1(3) . . . . yes C65 C64 C641 F641 -179.9(18) . . . . yes C63 C64 C641 F642 119.2(16) . . . . yes C65 C64 C641 F642 -60(2) . . . . yes C63 C64 C65 C60 2.9(18) . . . . yes C641 C64 C65 C60 -178.1(14) . . . . yes C61 C60 C65 C64 0.1(15) . . . . yes B1 C60 C65 C64 176.1(10) . . . . yes C39 C37 C38 C39 3(3) 2_766 . . . yes C37 C38 C39 C37 -3(3) . . . 2_766 yes C703 O3 C702 C705 170(13) . . . . yes O3 O3 C702 C705 -2(16) 2_665 . . . yes C702 O3 C702 C705 -2(16) 2_665 . . . yes C703 O3 C702 O3 172(8) . . . 2_665 yes C702 O3 C702 O3 -0.002(11) 2_665 . . 2_665 yes C702 O3 C703 C704 -180(5) . . . . yes O3 O3 C703 C704 -13(10) 2_665 . . . yes C702 O3 C703 C704 -6(6) 2_665 . . . yes O3 C703 C704 C705 3(6) . . . 2_665 yes O3 C702 C705 C704 8(18) . . . 2_665 yes O3 C702 C705 C704 6(7) 2_665 . . 2_665 yes _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 25.90 _diffrn_measured_fraction_theta_full 0.914 _refine_diff_density_max 1.916 _refine_diff_density_min -2.467 _refine_diff_density_rms 0.155 #=END data_III+ _audit_creation_method SHELXL-97 _chemical_name_systematic ; Bis(tricyclohexylphosphine)carbonyldinitrosylrhenium(-I) Tetrakis(3,5-bis(trifluoromethyl)phenyl)borate ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C69.50 H79 B Cl F24 N2 O3 P2 Re' _chemical_formula_weight 1740.75 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' 'B' 'B' 0.0013 0.0007 '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' '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' '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' 'Cl' 'Cl' 0.1484 0.1585 '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 12.9909(12) _cell_length_b 16.6700(16) _cell_length_c 19.0701(19) _cell_angle_alpha 79.633(12) _cell_angle_beta 71.952(11) _cell_angle_gamma 79.440(11) _cell_volume 3826.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 30.45 _exptl_crystal_description Prism _exptl_crystal_colour dark-red _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.511 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1754 _exptl_absorpt_coefficient_mu 1.768 _exptl_absorpt_correction_T_min 0.3928 _exptl_absorpt_correction_type Numerical _exptl_absorpt_process_details '(Coppens et al., 1965)' _exptl_absorpt_correction_T_max 0.5686 _exptl_special_details ; Three of the six cyclohexyl groups are disordered at a ratio of their site occupancy of 54:46 %. The solvate molecule CH2Cl2 is also disordered, its sum of occupation was set to 0.5 according to relatively high displacement parameters. ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS diffractometer' _diffrn_measurement_method 'phi rotation scan mode' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 48209 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_sigmaI/netI 0.0455 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 30.30 _reflns_number_total 20707 _reflns_number_gt 15863 _reflns_threshold_expression >2\s(I) _computing_data_collection 'STOE IPDS software' _computing_cell_refinement 'STOE IPDS software' _computing_data_reduction 'STOE IPDS software' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON, PLUTON (Spek, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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 'w=1/[\s^2^(Fo^2^)+(0.1000P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0105(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 20707 _refine_ls_number_parameters 993 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0823 _refine_ls_R_factor_gt 0.0616 _refine_ls_wR_factor_ref 0.1977 _refine_ls_wR_factor_gt 0.1585 _refine_ls_goodness_of_fit_ref 1.388 _refine_ls_restrained_S_all 1.389 _refine_ls_shift/su_max 0.004 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Re1 Re 0.388993(18) 0.278110(15) 0.304505(13) 0.03224(10) Uani 1 d . . . P1 P 0.30958(11) 0.23501(9) 0.21631(8) 0.0293(3) Uani 1 d . . . P2 P 0.45028(12) 0.34590(10) 0.38684(9) 0.0351(3) Uani 1 d . . . N1 N 0.2493(5) 0.3078(4) 0.3602(3) 0.0416(12) Uani 1 d . . . O1 O 0.1598(4) 0.3228(4) 0.3986(3) 0.0579(15) Uani 1 d . . . C1 C 0.4841(5) 0.3422(4) 0.2195(4) 0.0336(12) Uani 1 d . . . O2 O 0.5431(4) 0.3774(4) 0.1712(3) 0.0556(14) Uani 1 d . . . N2 N 0.4619(5) 0.1783(4) 0.3224(4) 0.0469(14) Uani 1 d . . . O3 O 0.5045(5) 0.1116(4) 0.3408(4) 0.0611(15) Uani 1 d . . . C2 C 0.2030(5) 0.1692(4) 0.2697(4) 0.0386(13) Uani 1 d . . . H2 H 0.1492 0.2031 0.3067 0.046 Uiso 1 calc R . . C3 C 0.2472(8) 0.0936(5) 0.3153(6) 0.065(2) Uani 1 d . . . H3A H 0.2836 0.1110 0.3475 0.078 Uiso 1 calc R . . H3B H 0.3022 0.0577 0.2815 0.078 Uiso 1 calc R . . C4 C 0.1540(9) 0.0450(6) 0.3638(6) 0.069(3) Uani 1 d . . . H4A H 0.1854 -0.0063 0.3894 0.083 Uiso 1 calc R . . H4B H 0.1052 0.0782 0.4025 0.083 Uiso 1 calc R . . C5 C 0.0879(9) 0.0233(6) 0.3196(6) 0.073(3) Uani 1 d . . . H5A H 0.0261 -0.0042 0.3536 0.088 Uiso 1 calc R . . H5B H 0.1340 -0.0153 0.2849 0.088 Uiso 1 calc R . . C6 C 0.0441(9) 0.1009(8) 0.2758(6) 0.077(3) Uani 1 d . . . H6A H -0.0060 0.1378 0.3109 0.092 Uiso 1 calc R . . H6B H 0.0021 0.0858 0.2460 0.092 Uiso 1 calc R . . C7 C 0.1379(7) 0.1467(6) 0.2238(5) 0.060(2) Uani 1 d . . . H7A H 0.1863 0.1112 0.1868 0.072 Uiso 1 calc R . . H7B H 0.1078 0.1973 0.1965 0.072 Uiso 1 calc R . . C8 C 0.2370(4) 0.3214(3) 0.1683(3) 0.0283(9) Uiso 1 d . . . H8 H 0.2129 0.2978 0.1323 0.034 Uiso 1 calc R . . C9 C 0.1350(6) 0.3634(5) 0.2186(4) 0.0515(18) Uani 1 d . . . H9A H 0.1551 0.3902 0.2538 0.062 Uiso 1 calc R . . H9B H 0.0871 0.3219 0.2478 0.062 Uiso 1 calc R . . C10 C 0.0724(5) 0.4290(5) 0.1720(5) 0.057(2) Uani 1 d . . . H10A H 0.0492 0.4023 0.1381 0.068 Uiso 1 calc R . . H10B H 0.0064 0.4571 0.2053 0.068 Uiso 1 calc R . . C11 C 0.1485(7) 0.4907(5) 0.1275(6) 0.060(2) Uani 1 d . . . H11A H 0.1686 0.5185 0.1621 0.071 Uiso 1 calc R . . H11B H 0.1100 0.5331 0.0975 0.071 Uiso 1 calc R . . C12 C 0.2519(7) 0.4503(5) 0.0761(5) 0.0579(19) Uani 1 d . . . H12A H 0.2330 0.4243 0.0397 0.069 Uiso 1 calc R . . H12B H 0.3000 0.4922 0.0483 0.069 Uiso 1 calc R . . C13 C 0.3100(6) 0.3861(4) 0.1222(4) 0.0463(15) Uani 1 d . . . H13A H 0.3329 0.4131 0.1560 0.056 Uiso 1 calc R . . H13B H 0.3766 0.3585 0.0890 0.056 Uiso 1 calc R . . C14 C 0.4084(5) 0.1728(4) 0.1462(4) 0.0412(14) Uani 1 d . . . H14 H 0.4044 0.1146 0.1703 0.049 Uiso 1 calc R . . C15 C 0.3744(6) 0.1764(5) 0.0754(4) 0.0435(15) Uani 1 d . . . H15A H 0.2985 0.1638 0.0892 0.052 Uiso 1 calc R . . H15B H 0.3763 0.2327 0.0479 0.052 Uiso 1 calc R . . C16 C 0.4498(6) 0.1154(6) 0.0255(4) 0.0537(19) Uani 1 d . . . H16A H 0.4361 0.0590 0.0492 0.064 Uiso 1 calc R . . H16B H 0.4315 0.1247 -0.0223 0.064 Uiso 1 calc R . . C17 C 0.5683(6) 0.1209(5) 0.0097(4) 0.0543(19) Uani 1 d . . . H17A H 0.5859 0.1721 -0.0243 0.065 Uiso 1 calc R . . H17B H 0.6118 0.0738 -0.0160 0.065 Uiso 1 calc R . . C18 C 0.6004(6) 0.1207(5) 0.0797(4) 0.0492(17) Uani 1 d . . . H18A H 0.5983 0.0649 0.1084 0.059 Uiso 1 calc R . . H18B H 0.6765 0.1329 0.0655 0.059 Uiso 1 calc R . . C19 C 0.5265(6) 0.1826(5) 0.1289(4) 0.0475(16) Uani 1 d . . . H19A H 0.5465 0.1755 0.1760 0.057 Uiso 1 calc R . . H19B H 0.5377 0.2390 0.1036 0.057 Uiso 1 calc R . . C20 C 0.5972(6) 0.3397(7) 0.3681(5) 0.062(3) Uani 1 d . . . H20 H 0.6044 0.3895 0.3297 0.074 Uiso 1 calc R A 1 C211 C 0.6388(10) 0.3722(10) 0.4180(8) 0.046(2) Uani 0.537(4) d P B 1 H21A H 0.6322 0.3321 0.4637 0.056 Uiso 0.537(4) calc PR B 1 H21B H 0.5903 0.4234 0.4324 0.056 Uiso 0.537(4) calc PR B 1 C221 C 0.7548(12) 0.3914(14) 0.3904(11) 0.069(4) Uani 0.537(4) d P B 1 H22A H 0.7573 0.4448 0.3578 0.083 Uiso 0.537(4) calc PR B 1 H22B H 0.7795 0.3965 0.4334 0.083 Uiso 0.537(4) calc PR B 1 C231 C 0.8311(12) 0.3256(13) 0.3480(10) 0.061(3) Uani 0.537(4) d P B 1 H23A H 0.8442 0.2766 0.3836 0.073 Uiso 0.537(4) calc PR B 1 H23B H 0.9020 0.3459 0.3221 0.073 Uiso 0.537(4) calc PR B 1 C241 C 0.7869(13) 0.3009(16) 0.2915(11) 0.074(5) Uani 0.537(4) d P B 1 H24A H 0.7937 0.3451 0.2487 0.088 Uiso 0.537(4) calc PR B 1 H24B H 0.8334 0.2506 0.2729 0.088 Uiso 0.537(4) calc PR B 1 C251 C 0.6700(11) 0.2845(10) 0.3194(8) 0.050(2) Uani 0.537(4) d P B 1 H25A H 0.6425 0.2871 0.2760 0.060 Uiso 0.537(4) calc PR B 1 H25B H 0.6682 0.2277 0.3459 0.060 Uiso 0.537(4) calc PR B 1 C212 C 0.6478(12) 0.2440(11) 0.3913(9) 0.046(2) Uani 0.463(4) d P B 2 H21C H 0.6028 0.2233 0.4413 0.056 Uiso 0.463(4) calc PR B 2 H21D H 0.6430 0.2094 0.3556 0.056 Uiso 0.463(4) calc PR B 2 C222 C 0.7637(14) 0.2356(16) 0.3920(13) 0.069(4) Uani 0.463(4) d P B 2 H22C H 0.7662 0.2615 0.4342 0.083 Uiso 0.463(4) calc PR B 2 H22D H 0.7914 0.1763 0.4008 0.083 Uiso 0.463(4) calc PR B 2 C232 C 0.8347(14) 0.2716(14) 0.3253(12) 0.061(3) Uani 0.463(4) d P B 2 H23C H 0.8468 0.2374 0.2853 0.073 Uiso 0.463(4) calc PR B 2 H23D H 0.9063 0.2720 0.3334 0.073 Uiso 0.463(4) calc PR B 2 C242 C 0.7885(15) 0.3599(18) 0.3002(12) 0.074(5) Uani 0.463(4) d P B 2 H24C H 0.7912 0.3965 0.3349 0.088 Uiso 0.463(4) calc PR B 2 H24D H 0.8352 0.3789 0.2502 0.088 Uiso 0.463(4) calc PR B 2 C252 C 0.6704(12) 0.3670(12) 0.2973(9) 0.050(2) Uani 0.463(4) d P B 2 H25C H 0.6448 0.4250 0.2812 0.060 Uiso 0.463(4) calc PR B 2 H25D H 0.6686 0.3336 0.2598 0.060 Uiso 0.463(4) calc PR B 2 C29 C 0.3324(10) 0.6334(6) 0.3771(8) 0.080(3) Uani 1 d . . . H29A H 0.2973 0.6192 0.4309 0.096 Uiso 1 calc R C 1 H29B H 0.3140 0.6932 0.3629 0.096 Uiso 1 calc R C 1 C30 C 0.2974(10) 0.5856(6) 0.3329(6) 0.073(3) Uani 1 d . . . H30A H 0.3467 0.5874 0.2815 0.087 Uiso 1 calc R D 1 H30B H 0.2218 0.6067 0.3311 0.087 Uiso 1 calc R D 1 C261 C 0.4267(10) 0.4622(7) 0.3612(7) 0.039(2) Uani 0.537(4) d P B 1 H261 H 0.4596 0.4724 0.3060 0.047 Uiso 0.537(4) calc PR B 1 C271 C 0.4765(16) 0.5158(10) 0.3930(10) 0.065(3) Uani 0.537(4) d P B 1 H27A H 0.5555 0.4959 0.3843 0.077 Uiso 0.537(4) calc PR B 1 H27B H 0.4421 0.5122 0.4474 0.077 Uiso 0.537(4) calc PR B 1 C281 C 0.4612(18) 0.6075(10) 0.3573(12) 0.070(4) Uani 0.537(4) d P B 1 H28A H 0.4946 0.6126 0.3027 0.084 Uiso 0.537(4) calc PR B 1 H28B H 0.4949 0.6423 0.3785 0.084 Uiso 0.537(4) calc PR B 1 C311 C 0.3044(12) 0.4968(9) 0.3751(10) 0.061(3) Uani 0.537(4) d P B 1 H31A H 0.2686 0.4976 0.4290 0.073 Uiso 0.537(4) calc PR B 1 H31B H 0.2671 0.4620 0.3565 0.073 Uiso 0.537(4) calc PR B 1 C262 C 0.3688(12) 0.4473(8) 0.3983(8) 0.039(2) Uani 0.463(4) d P B 2 H262 H 0.2906 0.4377 0.4138 0.047 Uiso 0.463(4) calc PR B 2 C272 C 0.3796(19) 0.4937(12) 0.4560(12) 0.065(3) Uani 0.463(4) d P B 2 H27C H 0.3596 0.4603 0.5055 0.077 Uiso 0.463(4) calc PR B 2 H27D H 0.4567 0.5027 0.4445 0.077 Uiso 0.463(4) calc PR B 2 C282 C 0.308(2) 0.5756(12) 0.4584(13) 0.070(4) Uani 0.463(4) d P B 2 H28C H 0.3193 0.6050 0.4954 0.084 Uiso 0.463(4) calc PR B 2 H28D H 0.2301 0.5662 0.4748 0.084 Uiso 0.463(4) calc PR B 2 C312 C 0.3880(15) 0.4991(11) 0.3220(12) 0.061(3) Uani 0.463(4) d P B 2 H31C H 0.3762 0.4687 0.2856 0.073 Uiso 0.463(4) calc PR B 2 H31D H 0.4636 0.5127 0.3038 0.073 Uiso 0.463(4) calc PR B 2 C321 C 0.3770(12) 0.3235(9) 0.4827(9) 0.041(3) Uani 0.537(4) d P B 1 H321 H 0.3038 0.3580 0.4893 0.049 Uiso 0.537(4) calc PR B 1 C331 C 0.3546(14) 0.2350(10) 0.5025(8) 0.056(3) Uani 0.537(4) d P B 1 H33A H 0.4247 0.1977 0.4959 0.067 Uiso 0.537(4) calc PR B 1 H33B H 0.3167 0.2228 0.4687 0.067 Uiso 0.537(4) calc PR B 1 C341 C 0.2836(15) 0.2196(13) 0.5834(8) 0.064(4) Uani 0.537(4) d P B 1 H34A H 0.2759 0.1603 0.5966 0.077 Uiso 0.537(4) calc PR B 1 H34B H 0.2097 0.2508 0.5880 0.077 Uiso 0.537(4) calc PR B 1 C351 C 0.3324(16) 0.2454(13) 0.6384(8) 0.062(3) Uani 0.537(4) d P B 1 H35A H 0.2807 0.2397 0.6890 0.074 Uiso 0.537(4) calc PR B 1 H35B H 0.4012 0.2087 0.6397 0.074 Uiso 0.537(4) calc PR B 1 C361 C 0.3546(17) 0.3308(13) 0.6168(9) 0.068(3) Uani 0.537(4) d P B 1 H36A H 0.3910 0.3444 0.6508 0.082 Uiso 0.537(4) calc PR B 1 H36B H 0.2843 0.3677 0.6224 0.082 Uiso 0.537(4) calc PR B 1 C371 C 0.4257(14) 0.3468(11) 0.5376(7) 0.056(3) Uani 0.537(4) d P B 1 H37A H 0.4990 0.3146 0.5331 0.067 Uiso 0.537(4) calc PR B 1 H37B H 0.4347 0.4059 0.5254 0.067 Uiso 0.537(4) calc PR B 1 C322 C 0.4165(14) 0.2914(11) 0.4873(10) 0.041(3) Uani 0.463(4) d P B 2 H322 H 0.4433 0.3255 0.5144 0.049 Uiso 0.463(4) calc PR B 2 C332 C 0.2959(16) 0.2928(12) 0.5288(9) 0.056(3) Uani 0.463(4) d P B 2 H33C H 0.2636 0.2562 0.5084 0.067 Uiso 0.463(4) calc PR B 2 H33D H 0.2573 0.3493 0.5221 0.067 Uiso 0.463(4) calc PR B 2 C342 C 0.2813(18) 0.2632(15) 0.6138(10) 0.064(4) Uani 0.463(4) d P B 2 H34C H 0.3061 0.3033 0.6353 0.077 Uiso 0.463(4) calc PR B 2 H34D H 0.2029 0.2605 0.6399 0.077 Uiso 0.463(4) calc PR B 2 C352 C 0.3471(17) 0.1780(14) 0.6256(9) 0.062(3) Uani 0.463(4) d P B 2 H35C H 0.3430 0.1636 0.6790 0.074 Uiso 0.463(4) calc PR B 2 H35D H 0.3140 0.1365 0.6118 0.074 Uiso 0.463(4) calc PR B 2 C362 C 0.4625(19) 0.1750(15) 0.5815(10) 0.068(3) Uani 0.463(4) d P B 2 H36C H 0.4987 0.1174 0.5865 0.082 Uiso 0.463(4) calc PR B 2 H36D H 0.4990 0.2085 0.6020 0.082 Uiso 0.463(4) calc PR B 2 C372 C 0.4775(17) 0.2057(12) 0.5006(9) 0.056(3) Uani 0.463(4) d P B 2 H37C H 0.4516 0.1670 0.4782 0.067 Uiso 0.463(4) calc PR B 2 H37D H 0.5564 0.2065 0.4753 0.067 Uiso 0.463(4) calc PR B 2 B1 B 0.9075(5) 0.2187(4) -0.1834(4) 0.0332(13) Uani 1 d . . . C38 C 0.7739(5) 0.2329(4) -0.1682(3) 0.0338(12) Uani 1 d . . . C39 C 0.7078(5) 0.3035(4) -0.1409(4) 0.0371(13) Uani 1 d . . . H39 H 0.7392 0.3422 -0.1258 0.044 Uiso 1 calc R . . C40 C 0.5974(6) 0.3177(4) -0.1357(4) 0.0438(15) Uani 1 d . . . C41 C 0.5471(5) 0.2649(4) -0.1594(4) 0.0441(15) Uani 1 d . . . H41 H 0.4721 0.2763 -0.1577 0.053 Uiso 1 calc R . . C42 C 0.6128(6) 0.1945(4) -0.1858(4) 0.0434(15) Uani 1 d . . . C43 C 0.7224(5) 0.1793(4) -0.1901(4) 0.0386(13) Uani 1 d . . . H43 H 0.7643 0.1306 -0.2086 0.046 Uiso 1 calc R . . C401 C 0.5309(7) 0.3944(5) -0.1067(7) 0.067(3) Uani 1 d . . . F401 F 0.5224(13) 0.3918(6) -0.0356(5) 0.209(8) Uani 1 d . . . F402 F 0.5757(6) 0.4598(3) -0.1355(5) 0.092(2) Uani 1 d . . . F403 F 0.4371(6) 0.4090(7) -0.1135(12) 0.249(10) Uani 1 d . . . C421 C 0.5637(7) 0.1350(6) -0.2133(5) 0.061(2) Uani 1 d . . . F421 F 0.5803(9) 0.0598(4) -0.1806(5) 0.123(3) Uani 1 d . . . F422 F 0.6084(10) 0.1271(7) -0.2816(5) 0.144(4) Uani 1 d . . . F423 F 0.4626(7) 0.1515(7) -0.2024(9) 0.196(7) Uani 1 d . . . C44 C 0.9563(5) 0.1221(4) -0.1690(3) 0.0337(11) Uani 1 d . . . C45 C 0.8994(5) 0.0687(4) -0.1107(4) 0.0371(12) Uani 1 d . . . H45 H 0.8269 0.0875 -0.0833 0.045 Uiso 1 calc R . . C46 C 0.9452(6) -0.0110(4) -0.0915(4) 0.0412(14) Uani 1 d . . . C47 C 1.0510(6) -0.0408(4) -0.1298(5) 0.0474(16) Uani 1 d . . . H47 H 1.0827 -0.0952 -0.1164 0.057 Uiso 1 calc R . . C48 C 1.1084(6) 0.0103(5) -0.1874(4) 0.0460(15) Uani 1 d . . . C49 C 1.0619(5) 0.0904(4) -0.2075(4) 0.0398(13) Uani 1 d . . . H49 H 1.1032 0.1240 -0.2483 0.048 Uiso 1 calc R . . C461 C 0.8811(7) -0.0666(5) -0.0286(5) 0.0510(17) Uani 1 d . . . F461 F 0.9352(7) -0.1023(5) 0.0195(4) 0.100(2) Uani 1 d . . . F462 F 1.2352(9) -0.0065(10) -0.3015(5) 0.209(8) Uani 1 d . . . F463 F 0.7936(8) -0.0327(6) 0.0101(7) 0.223(9) Uani 1 d . . . C481 C 1.2212(7) -0.0206(6) -0.2306(6) 0.065(2) Uani 1 d . . . F481 F 0.8616(11) -0.1297(7) -0.0503(4) 0.162(6) Uani 1 d . . . F482 F 1.2540(6) -0.0968(5) -0.2128(5) 0.129(4) Uani 1 d . . . F483 F 1.2947(6) 0.0176(7) -0.2214(9) 0.170(6) Uani 1 d . . . C50 C 0.9459(5) 0.2613(4) -0.1262(4) 0.0367(12) Uani 1 d . . . C51 C 0.8839(5) 0.2690(4) -0.0529(4) 0.0390(13) Uani 1 d . . . H51 H 0.8133 0.2521 -0.0357 0.047 Uiso 1 calc R . . C52 C 0.9214(7) 0.3003(4) -0.0043(4) 0.0462(15) Uani 1 d . . . C53 C 1.0236(7) 0.3246(6) -0.0254(5) 0.0557(19) Uani 1 d . . . H53 H 1.0489 0.3464 0.0080 0.067 Uiso 1 calc R . . C54 C 1.0879(6) 0.3157(6) -0.0974(5) 0.057(2) Uani 1 d . . . C55 C 1.0513(6) 0.2836(5) -0.1460(4) 0.0490(17) Uani 1 d . . . H55 H 1.0989 0.2765 -0.1943 0.059 Uiso 1 calc R . . C521 C 0.8504(9) 0.3081(6) 0.0735(5) 0.068(3) Uani 1 d . . . F521 F 0.9073(10) 0.2795(11) 0.1223(5) 0.190(7) Uani 1 d . . . F522 F 0.7761(8) 0.2625(7) 0.0990(4) 0.136(4) Uani 1 d . . . F523 F 0.8168(12) 0.3793(5) 0.0869(5) 0.186(7) Uani 1 d . . . C541 C 1.2004(9) 0.3385(11) -0.1214(8) 0.101(5) Uani 1 d . . . F541 F 1.2554(8) 0.3081(13) -0.0724(8) 0.209(8) Uani 1 d . . . F542 F 1.2015(9) 0.4146(8) -0.1208(13) 0.240(10) Uani 1 d . . . F543 F 1.2618(7) 0.3192(10) -0.1808(6) 0.188(7) Uani 1 d . . . C56 C 0.9520(5) 0.2604(4) -0.2703(3) 0.0352(12) Uani 1 d . . . C57 C 0.9543(6) 0.2185(4) -0.3280(3) 0.0387(13) Uani 1 d . . . H57 H 0.9394 0.1632 -0.3165 0.046 Uiso 1 calc R . . C58 C 0.9777(6) 0.2552(4) -0.4021(4) 0.0423(14) Uani 1 d . . . C59 C 1.0045(6) 0.3337(4) -0.4217(4) 0.0460(16) Uani 1 d . . . H59 H 1.0227 0.3581 -0.4722 0.055 Uiso 1 calc R . . C60 C 1.0040(6) 0.3762(4) -0.3657(4) 0.0422(15) Uani 1 d . . . C61 C 0.9774(5) 0.3407(4) -0.2911(4) 0.0395(14) Uani 1 d . . . H61 H 0.9766 0.3719 -0.2538 0.047 Uiso 1 calc R . . C581 C 0.9758(11) 0.2082(7) -0.4609(5) 0.078(3) Uani 1 d . . . F581 F 0.9049(12) 0.1570(7) -0.4374(4) 0.170(6) Uani 1 d . . . F582 F 1.0701(11) 0.1642(7) -0.4866(5) 0.164(5) Uani 1 d . . . F583 F 0.9562(7) 0.2542(5) -0.5194(3) 0.094(2) Uani 1 d . . . C601 C 1.0334(8) 0.4614(5) -0.3840(6) 0.066(3) Uani 1 d . . . F601 F 1.0929(9) 0.4785(5) -0.4499(4) 0.134(4) Uani 1 d . . . F602 F 1.0880(16) 0.4773(7) -0.3465(7) 0.214(8) Uani 1 d . . . F603 F 0.9532(10) 0.5150(5) -0.3757(11) 0.233(10) Uani 1 d . . . Cl11 Cl 0.6489(8) -0.0190(5) 0.5136(5) 0.0756(19) Uani 0.309(4) d PD E 1 C70 C 0.649(4) 0.087(2) 0.533(3) 0.139(19) Uiso 0.309(4) d PD E 1 H70A H 0.6503 0.0876 0.5847 0.167 Uiso 0.309(4) calc PR E 1 H70B H 0.5873 0.1263 0.5224 0.167 Uiso 0.309(4) calc PR E 1 Cl12 Cl 0.7865(9) 0.1049(6) 0.4612(5) 0.081(2) Uani 0.309(4) d PD E 1 Cl21 Cl 0.5948(13) 0.0754(8) 0.5627(9) 0.0756(19) Uani 0.191(4) d PD B 2 C71 C 0.619(5) 0.017(6) 0.485(4) 0.139(19) Uiso 0.191(4) d PD B 2 H71A H 0.5615 -0.0185 0.4943 0.167 Uiso 0.191(4) calc PR E 2 H71B H 0.6237 0.0534 0.4377 0.167 Uiso 0.191(4) calc PR E 2 Cl22 Cl 0.7499(14) -0.0450(10) 0.4844(9) 0.081(2) Uani 0.191(4) d PD B 2 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 Re1 0.03109(12) 0.03544(13) 0.03468(13) -0.01919(9) -0.00735(8) -0.00509(8) P1 0.0292(6) 0.0281(6) 0.0313(6) -0.0149(5) -0.0020(5) -0.0068(5) P2 0.0318(6) 0.0397(7) 0.0372(7) -0.0197(6) -0.0061(6) -0.0059(6) N1 0.039(3) 0.051(3) 0.039(3) -0.022(2) -0.006(2) -0.011(2) O1 0.040(2) 0.079(4) 0.049(3) -0.028(3) 0.006(2) -0.008(3) C1 0.029(2) 0.035(3) 0.045(3) -0.014(2) -0.019(2) -0.002(2) O2 0.045(3) 0.055(3) 0.064(3) -0.012(3) -0.004(3) -0.017(2) N2 0.049(3) 0.042(3) 0.049(3) -0.019(3) -0.007(3) -0.006(2) O3 0.066(3) 0.048(3) 0.079(4) -0.012(3) -0.041(3) 0.009(3) C2 0.037(3) 0.037(3) 0.042(3) -0.013(3) -0.003(2) -0.014(2) C3 0.063(5) 0.046(4) 0.081(6) 0.009(4) -0.015(5) -0.019(4) C4 0.080(6) 0.057(5) 0.068(5) 0.008(4) -0.015(5) -0.034(5) C5 0.088(7) 0.063(5) 0.069(5) -0.020(4) 0.004(5) -0.047(5) C6 0.072(6) 0.105(8) 0.070(6) -0.005(5) -0.020(5) -0.060(6) C7 0.067(5) 0.072(5) 0.052(4) -0.015(4) -0.013(4) -0.040(4) C9 0.051(4) 0.042(3) 0.049(4) -0.011(3) 0.002(3) 0.003(3) C10 0.025(3) 0.063(5) 0.079(6) -0.003(4) -0.026(3) 0.015(3) C11 0.064(5) 0.049(4) 0.074(5) -0.005(4) -0.042(5) 0.005(4) C12 0.060(5) 0.052(4) 0.059(5) 0.004(4) -0.021(4) -0.007(4) C13 0.047(3) 0.041(3) 0.051(4) -0.006(3) -0.010(3) -0.013(3) C14 0.036(3) 0.047(3) 0.041(3) -0.028(3) -0.003(2) -0.002(2) C15 0.042(3) 0.056(4) 0.037(3) -0.025(3) -0.008(3) -0.004(3) C16 0.054(4) 0.069(5) 0.043(3) -0.035(4) -0.003(3) -0.010(4) C17 0.051(4) 0.064(5) 0.045(4) -0.029(4) -0.001(3) -0.002(3) C18 0.041(3) 0.055(4) 0.048(4) -0.026(3) -0.004(3) 0.005(3) C19 0.040(3) 0.058(4) 0.047(4) -0.028(3) -0.008(3) -0.001(3) C20 0.034(3) 0.106(7) 0.057(4) -0.046(5) -0.003(3) -0.020(4) C211 0.035(4) 0.059(6) 0.052(5) -0.014(5) -0.017(4) -0.007(4) C221 0.038(5) 0.096(10) 0.081(9) -0.029(8) -0.017(6) -0.011(6) C231 0.034(4) 0.087(10) 0.064(7) -0.014(7) -0.015(5) -0.007(6) C241 0.040(5) 0.122(14) 0.059(7) -0.035(9) 0.004(5) -0.018(8) C251 0.039(4) 0.065(6) 0.046(5) -0.017(5) -0.007(4) -0.003(4) C212 0.035(4) 0.059(6) 0.052(5) -0.014(5) -0.017(4) -0.007(4) C222 0.038(5) 0.096(10) 0.081(9) -0.029(8) -0.017(6) -0.011(6) C232 0.034(4) 0.087(10) 0.064(7) -0.014(7) -0.015(5) -0.007(6) C242 0.040(5) 0.122(14) 0.059(7) -0.035(9) 0.004(5) -0.018(8) C252 0.039(4) 0.065(6) 0.046(5) -0.017(5) -0.007(4) -0.003(4) C29 0.097(8) 0.047(5) 0.103(8) -0.021(5) -0.044(7) 0.009(5) C30 0.084(7) 0.055(5) 0.076(6) -0.007(5) -0.027(6) 0.001(5) C261 0.040(5) 0.031(4) 0.049(5) -0.020(4) -0.008(4) -0.005(4) C271 0.088(9) 0.049(6) 0.076(8) -0.031(6) -0.042(7) -0.004(6) C281 0.094(10) 0.048(6) 0.084(9) -0.018(6) -0.042(8) -0.009(6) C311 0.045(5) 0.047(6) 0.076(8) -0.012(6) 0.001(6) 0.002(4) C262 0.040(5) 0.031(4) 0.049(5) -0.020(4) -0.008(4) -0.005(4) C272 0.088(9) 0.049(6) 0.076(8) -0.031(6) -0.042(7) -0.004(6) C282 0.094(10) 0.048(6) 0.084(9) -0.018(6) -0.042(8) -0.009(6) C312 0.045(5) 0.047(6) 0.076(8) -0.012(6) 0.001(6) 0.002(4) C321 0.043(7) 0.049(8) 0.031(4) -0.018(6) -0.001(6) -0.010(5) C331 0.067(7) 0.058(6) 0.038(5) -0.009(4) 0.001(5) -0.021(5) C341 0.061(7) 0.091(10) 0.038(6) -0.002(5) -0.002(5) -0.033(7) C351 0.067(7) 0.082(8) 0.034(5) 0.003(6) -0.021(5) -0.005(7) C361 0.080(9) 0.085(9) 0.041(5) -0.014(6) -0.021(6) -0.004(7) C371 0.070(7) 0.070(7) 0.034(4) -0.012(5) -0.019(5) -0.013(6) C322 0.043(7) 0.049(8) 0.031(4) -0.018(6) -0.001(6) -0.010(5) C332 0.067(7) 0.058(6) 0.038(5) -0.009(4) 0.001(5) -0.021(5) C342 0.061(7) 0.091(10) 0.038(6) -0.002(5) -0.002(5) -0.033(7) C352 0.067(7) 0.082(8) 0.034(5) 0.003(6) -0.021(5) -0.005(7) C362 0.080(9) 0.085(9) 0.041(5) -0.014(6) -0.021(6) -0.004(7) C372 0.070(7) 0.070(7) 0.034(4) -0.012(5) -0.019(5) -0.013(6) B1 0.032(3) 0.032(3) 0.034(3) -0.012(2) -0.002(2) -0.005(2) C38 0.037(3) 0.032(3) 0.030(2) -0.006(2) -0.003(2) -0.008(2) C39 0.034(3) 0.028(2) 0.045(3) -0.005(2) -0.004(2) -0.008(2) C40 0.041(3) 0.032(3) 0.052(4) -0.003(3) -0.005(3) -0.007(2) C41 0.034(3) 0.043(3) 0.054(4) -0.004(3) -0.011(3) -0.006(3) C42 0.045(3) 0.043(3) 0.044(3) -0.012(3) -0.009(3) -0.013(3) C43 0.040(3) 0.037(3) 0.040(3) -0.011(2) -0.009(3) -0.006(2) C401 0.042(4) 0.043(4) 0.103(8) -0.020(4) 0.001(4) 0.000(3) F401 0.306(17) 0.090(6) 0.102(6) -0.016(5) 0.069(9) 0.075(8) F402 0.095(4) 0.037(2) 0.135(6) -0.018(3) -0.018(4) -0.007(3) F403 0.066(4) 0.142(8) 0.61(3) -0.236(14) -0.136(10) 0.055(5) C421 0.056(4) 0.076(6) 0.069(5) -0.026(5) -0.025(4) -0.022(4) F421 0.196(9) 0.066(4) 0.157(7) 0.006(4) -0.106(7) -0.064(5) F422 0.194(10) 0.185(10) 0.095(5) -0.052(6) -0.034(6) -0.108(9) F423 0.079(5) 0.180(10) 0.407(19) -0.201(12) -0.106(8) 0.016(5) C44 0.033(2) 0.034(3) 0.036(3) -0.011(2) -0.008(2) -0.004(2) C45 0.033(3) 0.037(3) 0.040(3) -0.010(2) -0.008(2) -0.004(2) C46 0.041(3) 0.036(3) 0.047(3) -0.007(3) -0.013(3) -0.005(2) C47 0.045(3) 0.038(3) 0.059(4) -0.014(3) -0.016(3) 0.004(3) C48 0.036(3) 0.049(4) 0.051(4) -0.018(3) -0.009(3) 0.004(3) C49 0.035(3) 0.039(3) 0.042(3) -0.010(3) -0.005(3) -0.003(2) C461 0.051(4) 0.043(4) 0.060(4) 0.004(3) -0.023(4) -0.007(3) F461 0.128(6) 0.107(5) 0.079(4) 0.035(4) -0.054(4) -0.057(5) F462 0.115(7) 0.338(17) 0.070(5) 0.000(7) 0.011(5) 0.136(10) F463 0.132(7) 0.099(6) 0.246(12) 0.103(7) 0.114(8) 0.051(5) C481 0.043(4) 0.066(5) 0.067(5) -0.003(4) -0.002(4) 0.014(4) F481 0.268(13) 0.194(10) 0.078(5) 0.026(5) -0.062(6) -0.190(11) F482 0.079(4) 0.086(5) 0.156(8) -0.003(5) 0.024(5) 0.042(4) F483 0.044(3) 0.135(8) 0.304(16) -0.075(9) 0.013(6) -0.010(4) C50 0.035(3) 0.036(3) 0.038(3) -0.012(2) -0.008(2) -0.001(2) C51 0.042(3) 0.036(3) 0.036(3) -0.007(2) -0.006(3) -0.003(2) C52 0.058(4) 0.042(3) 0.038(3) -0.011(3) -0.012(3) -0.003(3) C53 0.057(4) 0.065(5) 0.054(4) -0.027(4) -0.020(4) -0.006(4) C54 0.039(3) 0.079(5) 0.062(5) -0.030(4) -0.016(3) -0.009(4) C55 0.035(3) 0.062(4) 0.052(4) -0.023(3) -0.005(3) -0.007(3) C521 0.095(7) 0.073(6) 0.039(4) -0.022(4) -0.011(4) -0.022(5) F521 0.159(10) 0.36(2) 0.059(4) -0.049(8) -0.032(6) -0.023(12) F522 0.150(7) 0.180(9) 0.073(4) -0.059(5) 0.040(5) -0.097(7) F523 0.293(15) 0.072(4) 0.096(6) -0.036(4) 0.086(8) 0.000(7) C541 0.050(5) 0.168(14) 0.114(9) -0.068(10) -0.021(6) -0.041(7) F541 0.085(6) 0.39(2) 0.180(11) -0.013(13) -0.061(7) -0.085(10) F542 0.087(6) 0.122(8) 0.48(3) -0.061(13) -0.005(11) -0.059(6) F543 0.083(5) 0.38(2) 0.135(8) -0.129(10) 0.030(5) -0.122(9) C56 0.030(2) 0.034(3) 0.037(3) -0.011(2) 0.000(2) -0.005(2) C57 0.047(3) 0.035(3) 0.034(3) -0.009(2) -0.006(3) -0.008(2) C58 0.045(3) 0.048(3) 0.036(3) -0.009(3) -0.011(3) -0.010(3) C59 0.051(4) 0.044(3) 0.034(3) -0.005(3) 0.001(3) -0.005(3) C60 0.042(3) 0.034(3) 0.043(3) -0.009(3) 0.001(3) -0.005(2) C61 0.038(3) 0.034(3) 0.042(3) -0.015(2) 0.002(2) -0.007(2) C581 0.126(9) 0.081(6) 0.036(4) -0.015(4) -0.014(5) -0.049(7) F581 0.323(15) 0.178(9) 0.056(4) -0.002(4) -0.036(6) -0.196(11) F582 0.235(12) 0.155(8) 0.126(7) -0.116(7) -0.098(8) 0.090(8) F583 0.141(6) 0.111(5) 0.052(3) 0.004(3) -0.043(4) -0.060(5) C601 0.075(6) 0.039(4) 0.072(5) -0.011(4) 0.004(5) -0.021(4) F601 0.217(10) 0.088(5) 0.078(4) -0.010(4) 0.027(5) -0.090(6) F602 0.43(2) 0.122(8) 0.184(10) 0.059(7) -0.176(14) -0.187(13) F603 0.129(8) 0.039(3) 0.44(2) -0.041(7) 0.046(12) -0.004(4) Cl11 0.081(4) 0.060(3) 0.085(5) -0.013(3) -0.018(4) -0.015(3) Cl12 0.093(5) 0.077(4) 0.082(5) 0.001(4) -0.039(4) -0.018(4) Cl21 0.081(4) 0.060(3) 0.085(5) -0.013(3) -0.018(4) -0.015(3) Cl22 0.093(5) 0.077(4) 0.082(5) 0.001(4) -0.039(4) -0.018(4) _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 Re1 N2 1.790(7) . yes Re1 N1 1.825(5) . yes Re1 C1 1.979(6) . yes Re1 P2 2.4736(15) . yes Re1 P1 2.4882(14) . yes P1 C8 1.833(6) . yes P1 C2 1.855(6) . yes P1 C14 1.860(5) . yes P2 C321 1.788(15) . yes P2 C20 1.816(7) . yes P2 C262 1.833(13) . yes P2 C261 1.904(12) . yes P2 C322 1.92(2) . yes N1 O1 1.176(7) . yes C1 O2 1.146(8) . yes N2 O3 1.191(9) . yes C2 C7 1.520(10) . yes C2 C3 1.525(12) . yes C2 H2 1.0000 . yes C3 C4 1.541(11) . yes C3 H3A 0.9900 . yes C3 H3B 0.9900 . yes C4 C5 1.500(15) . yes C4 H4A 0.9900 . yes C4 H4B 0.9900 . yes C5 C6 1.526(17) . yes C5 H5A 0.9900 . yes C5 H5B 0.9900 . yes C6 C7 1.540(11) . yes C6 H6A 0.9900 . yes C6 H6B 0.9900 . yes C7 H7A 0.9900 . yes C7 H7B 0.9900 . yes C8 C9 1.510(8) . yes C8 C13 1.534(8) . yes C8 H8 1.0000 . yes C9 C10 1.556(11) . yes C9 H9A 0.9900 . yes C9 H9B 0.9900 . yes C10 C11 1.515(12) . yes C10 H10A 0.9900 . yes C10 H10B 0.9900 . yes C11 C12 1.519(12) . yes C11 H11A 0.9900 . yes C11 H11B 0.9900 . yes C12 C13 1.505(12) . yes C12 H12A 0.9900 . yes C12 H12B 0.9900 . yes C13 H13A 0.9900 . yes C13 H13B 0.9900 . yes C14 C19 1.500(9) . yes C14 C15 1.534(9) . yes C14 H14 1.0000 . yes C15 C16 1.518(9) . yes C15 H15A 0.9900 . yes C15 H15B 0.9900 . yes C16 C17 1.491(11) . yes C16 H16A 0.9900 . yes C16 H16B 0.9900 . yes C17 C18 1.517(11) . yes C17 H17A 0.9900 . yes C17 H17B 0.9900 . yes C18 C19 1.516(9) . yes C18 H18A 0.9900 . yes C18 H18B 0.9900 . yes C19 H19A 0.9900 . yes C19 H19B 0.9900 . yes C20 C251 1.431(15) . yes C20 C252 1.441(18) . yes C20 C211 1.450(14) . yes C20 C212 1.65(2) . yes C20 H20 1.0000 . yes C211 C221 1.508(19) . yes C211 H21A 0.9900 . yes C211 H21B 0.9900 . yes C221 C231 1.50(2) . yes C221 H22A 0.9900 . yes C221 H22B 0.9900 . yes C231 C241 1.51(3) . yes C231 H23A 0.9900 . yes C231 H23B 0.9900 . yes C241 C251 1.50(2) . yes C241 H24A 0.9900 . yes C241 H24B 0.9900 . yes C251 H25A 0.9900 . yes C251 H25B 0.9900 . yes C212 C222 1.49(2) . yes C212 H21C 0.9900 . yes C212 H21D 0.9900 . yes C222 C232 1.42(3) . yes C222 H22C 0.9900 . yes C222 H22D 0.9900 . yes C232 C242 1.54(4) . yes C232 H23C 0.9900 . yes C232 H23D 0.9900 . yes C242 C252 1.53(3) . yes C242 H24C 0.9900 . yes C242 H24D 0.9900 . yes C252 H25C 0.9900 . yes C252 H25D 0.9900 . yes C29 C30 1.470(16) . yes C29 C281 1.59(2) . yes C29 C282 1.64(3) . yes C29 H29A 0.9900 . yes C29 H29B 0.9900 . yes C30 C311 1.553(19) . yes C30 C312 1.69(2) . yes C30 H30A 0.9900 . yes C30 H30B 0.9900 . yes C261 C271 1.496(17) . yes C261 C311 1.545(19) . yes C261 H261 1.0000 . yes C271 C281 1.56(2) . yes C271 H27A 0.9900 . yes C271 H27B 0.9900 . yes C281 H28A 0.9900 . yes C281 H28B 0.9900 . yes C311 H31A 0.9900 . yes C311 H31B 0.9900 . yes C262 C272 1.51(2) . yes C262 C312 1.53(3) . yes C262 H262 1.0000 . yes C272 C282 1.51(3) . yes C272 H27C 0.9900 . yes C272 H27D 0.9900 . yes C282 H28C 0.9900 . yes C282 H28D 0.9900 . yes C312 H31C 0.9900 . yes C312 H31D 0.9900 . yes C321 C331 1.51(2) . yes C321 C371 1.52(2) . yes C321 H321 1.0000 . yes C331 C341 1.537(19) . yes C331 H33A 0.9900 . yes C331 H33B 0.9900 . yes C341 C351 1.54(3) . yes C341 H34A 0.9900 . yes C341 H34B 0.9900 . yes C351 C361 1.46(3) . yes C351 H35A 0.9900 . yes C351 H35B 0.9900 . yes C361 C371 1.51(2) . yes C361 H36A 0.9900 . yes C361 H36B 0.9900 . yes C371 H37A 0.9900 . yes C371 H37B 0.9900 . yes C322 C332 1.52(2) . yes C322 C372 1.52(3) . yes C322 H322 1.0000 . yes C332 C342 1.57(3) . yes C332 H33C 0.9900 . yes C332 H33D 0.9900 . yes C342 C352 1.53(3) . yes C342 H34C 0.9900 . yes C342 H34D 0.9900 . yes C352 C362 1.47(3) . yes C352 H35C 0.9900 . yes C352 H35D 0.9900 . yes C362 C372 1.50(2) . yes C362 Cl21 2.15(3) . yes C362 H36C 0.9900 . yes C362 H36D 0.9900 . yes C372 H37C 0.9900 . yes C372 H37D 0.9900 . yes B1 C44 1.627(9) . yes B1 C50 1.639(9) . yes B1 C56 1.644(9) . yes B1 C38 1.647(9) . yes C38 C43 1.396(8) . yes C38 C39 1.402(8) . yes C39 C40 1.385(9) . yes C39 H39 0.9500 . yes C40 C41 1.394(10) . yes C40 C401 1.496(10) . yes C41 C42 1.392(10) . yes C41 H41 0.9500 . yes C42 C43 1.378(10) . yes C42 C421 1.513(10) . yes C43 H43 0.9500 . yes C401 F403 1.241(12) . yes C401 F402 1.284(10) . yes C401 F401 1.319(17) . yes C421 F423 1.250(12) . yes C421 F422 1.272(12) . yes C421 F421 1.307(13) . yes C44 C49 1.396(8) . yes C44 C45 1.397(9) . yes C45 C46 1.386(9) . yes C45 H45 0.9500 . yes C46 C47 1.388(9) . yes C46 C461 1.502(10) . yes C47 C48 1.370(11) . yes C47 H47 0.9500 . yes C48 C49 1.400(10) . yes C48 C481 1.489(10) . yes C49 H49 0.9500 . yes C461 F463 1.245(11) . yes C461 F481 1.289(11) . yes C461 F461 1.318(11) . yes F462 C481 1.291(14) . yes C481 F482 1.283(12) . yes C481 F483 1.311(15) . yes C50 C51 1.395(8) . yes C50 C55 1.404(9) . yes C51 C52 1.385(10) . yes C51 H51 0.9500 . yes C52 C53 1.376(11) . yes C52 C521 1.500(10) . yes C53 C54 1.387(11) . yes C53 H53 0.9500 . yes C54 C55 1.385(10) . yes C54 C541 1.489(12) . yes C55 H55 0.9500 . yes C521 F523 1.231(12) . yes C521 F522 1.260(12) . yes C521 F521 1.333(15) . yes C541 F543 1.225(14) . yes C541 F542 1.274(19) . yes C541 F541 1.323(19) . yes C56 C57 1.395(8) . yes C56 C61 1.396(8) . yes C57 C58 1.398(9) . yes C57 H57 0.9500 . yes C58 C59 1.374(10) . yes C58 C581 1.487(10) . yes C59 C60 1.382(10) . yes C59 H59 0.9500 . yes C60 C61 1.400(10) . yes C60 C601 1.491(10) . yes C61 H61 0.9500 . yes C581 F581 1.293(12) . yes C581 F583 1.301(13) . yes C581 F582 1.306(16) . yes C601 F603 1.232(14) . yes C601 F602 1.239(16) . yes C601 F601 1.268(11) . yes Cl11 C70 1.87(2) . yes C70 Cl12 1.92(2) . yes C70 H70A 0.9900 . yes C70 H70B 0.9900 . yes Cl21 C71 1.84(3) . yes C71 Cl22 1.81(3) . yes C71 H71A 0.9900 . yes C71 H71B 0.9900 . yes 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 N2 Re1 N1 121.5(3) . . yes N2 Re1 C1 108.9(3) . . yes N1 Re1 C1 129.6(3) . . yes N2 Re1 P2 96.4(2) . . yes N1 Re1 P2 87.27(16) . . yes C1 Re1 P2 87.29(16) . . yes N2 Re1 P1 94.0(2) . . yes N1 Re1 P1 87.57(17) . . yes C1 Re1 P1 89.08(16) . . yes P2 Re1 P1 169.62(5) . . yes C8 P1 C2 104.3(3) . . yes C8 P1 C14 109.0(3) . . yes C2 P1 C14 105.9(3) . . yes C8 P1 Re1 113.18(17) . . yes C2 P1 Re1 108.9(2) . . yes C14 P1 Re1 114.8(2) . . yes C321 P2 C20 115.0(6) . . yes C321 P2 C262 82.4(7) . . yes C20 P2 C262 117.3(5) . . yes C321 P2 C261 107.1(6) . . yes C20 P2 C261 94.9(5) . . yes C262 P2 C261 27.7(5) . . yes C321 P2 C322 20.9(6) . . yes C20 P2 C322 98.8(6) . . yes C262 P2 C322 101.9(7) . . yes C261 P2 C322 123.9(6) . . yes C321 P2 Re1 112.5(5) . . yes C20 P2 Re1 115.9(2) . . yes C262 P2 Re1 109.3(5) . . yes C261 P2 Re1 109.5(4) . . yes C322 P2 Re1 112.3(5) . . yes O1 N1 Re1 176.3(6) . . yes O2 C1 Re1 177.0(6) . . yes O3 N2 Re1 174.0(6) . . yes C7 C2 C3 111.9(7) . . yes C7 C2 P1 114.5(5) . . yes C3 C2 P1 112.5(5) . . yes C7 C2 H2 105.7 . . yes C3 C2 H2 105.7 . . yes P1 C2 H2 105.7 . . yes C2 C3 C4 110.6(8) . . yes C2 C3 H3A 109.5 . . yes C4 C3 H3A 109.5 . . yes C2 C3 H3B 109.5 . . yes C4 C3 H3B 109.5 . . yes H3A C3 H3B 108.1 . . yes C5 C4 C3 112.7(8) . . yes C5 C4 H4A 109.0 . . yes C3 C4 H4A 109.0 . . yes C5 C4 H4B 109.0 . . yes C3 C4 H4B 109.0 . . yes H4A C4 H4B 107.8 . . yes C4 C5 C6 110.1(7) . . yes C4 C5 H5A 109.6 . . yes C6 C5 H5A 109.6 . . yes C4 C5 H5B 109.6 . . yes C6 C5 H5B 109.6 . . yes H5A C5 H5B 108.1 . . yes C5 C6 C7 111.1(9) . . yes C5 C6 H6A 109.4 . . yes C7 C6 H6A 109.4 . . yes C5 C6 H6B 109.4 . . yes C7 C6 H6B 109.4 . . yes H6A C6 H6B 108.0 . . yes C2 C7 C6 109.2(7) . . yes C2 C7 H7A 109.8 . . yes C6 C7 H7A 109.8 . . yes C2 C7 H7B 109.8 . . yes C6 C7 H7B 109.8 . . yes H7A C7 H7B 108.3 . . yes C9 C8 C13 109.3(5) . . yes C9 C8 P1 114.3(4) . . yes C13 C8 P1 113.2(4) . . yes C9 C8 H8 106.5 . . yes C13 C8 H8 106.5 . . yes P1 C8 H8 106.5 . . yes C8 C9 C10 110.5(6) . . yes C8 C9 H9A 109.6 . . yes C10 C9 H9A 109.6 . . yes C8 C9 H9B 109.6 . . yes C10 C9 H9B 109.6 . . yes H9A C9 H9B 108.1 . . yes C11 C10 C9 108.0(6) . . yes C11 C10 H10A 110.1 . . yes C9 C10 H10A 110.1 . . yes C11 C10 H10B 110.1 . . yes C9 C10 H10B 110.1 . . yes H10A C10 H10B 108.4 . . yes C10 C11 C12 112.1(7) . . yes C10 C11 H11A 109.2 . . yes C12 C11 H11A 109.2 . . yes C10 C11 H11B 109.2 . . yes C12 C11 H11B 109.2 . . yes H11A C11 H11B 107.9 . . yes C13 C12 C11 108.8(7) . . yes C13 C12 H12A 109.9 . . yes C11 C12 H12A 109.9 . . yes C13 C12 H12B 109.9 . . yes C11 C12 H12B 109.9 . . yes H12A C12 H12B 108.3 . . yes C12 C13 C8 111.7(6) . . yes C12 C13 H13A 109.3 . . yes C8 C13 H13A 109.3 . . yes C12 C13 H13B 109.3 . . yes C8 C13 H13B 109.3 . . yes H13A C13 H13B 107.9 . . yes C19 C14 C15 112.0(5) . . yes C19 C14 P1 116.4(4) . . yes C15 C14 P1 114.0(5) . . yes C19 C14 H14 104.3 . . yes C15 C14 H14 104.3 . . yes P1 C14 H14 104.3 . . yes C16 C15 C14 111.2(6) . . yes C16 C15 H15A 109.4 . . yes C14 C15 H15A 109.4 . . yes C16 C15 H15B 109.4 . . yes C14 C15 H15B 109.4 . . yes H15A C15 H15B 108.0 . . yes C17 C16 C15 114.1(6) . . yes C17 C16 H16A 108.7 . . yes C15 C16 H16A 108.7 . . yes C17 C16 H16B 108.7 . . yes C15 C16 H16B 108.7 . . yes H16A C16 H16B 107.6 . . yes C16 C17 C18 112.5(6) . . yes C16 C17 H17A 109.1 . . yes C18 C17 H17A 109.1 . . yes C16 C17 H17B 109.1 . . yes C18 C17 H17B 109.1 . . yes H17A C17 H17B 107.8 . . yes C19 C18 C17 113.1(7) . . yes C19 C18 H18A 109.0 . . yes C17 C18 H18A 109.0 . . yes C19 C18 H18B 109.0 . . yes C17 C18 H18B 109.0 . . yes H18A C18 H18B 107.8 . . yes C14 C19 C18 111.7(6) . . yes C14 C19 H19A 109.3 . . yes C18 C19 H19A 109.3 . . yes C14 C19 H19B 109.3 . . yes C18 C19 H19B 109.3 . . yes H19A C19 H19B 107.9 . . yes C251 C20 C252 56.7(10) . . yes C251 C20 C211 118.5(10) . . yes C252 C20 C211 100.6(10) . . yes C251 C20 C212 52.8(9) . . yes C252 C20 C212 105.7(10) . . yes C211 C20 C212 93.4(10) . . yes C251 C20 P2 120.4(7) . . yes C252 C20 P2 124.6(10) . . yes C211 C20 P2 118.7(7) . . yes C212 C20 P2 109.0(7) . . yes C251 C20 H20 95.1 . . yes C252 C20 H20 40.8 . . yes C211 C20 H20 95.1 . . yes C212 C20 H20 146.5 . . yes P2 C20 H20 95.1 . . yes C20 C211 C221 118.1(12) . . yes C20 C211 H21A 107.8 . . yes C221 C211 H21A 107.8 . . yes C20 C211 H21B 107.8 . . yes C221 C211 H21B 107.8 . . yes H21A C211 H21B 107.1 . . yes C231 C221 C211 111.7(14) . . yes C231 C221 H22A 109.3 . . yes C211 C221 H22A 109.3 . . yes C231 C221 H22B 109.3 . . yes C211 C221 H22B 109.3 . . yes H22A C221 H22B 107.9 . . yes C221 C231 C241 112.8(15) . . yes C221 C231 H23A 109.0 . . yes C241 C231 H23A 109.0 . . yes C221 C231 H23B 109.0 . . yes C241 C231 H23B 109.0 . . yes H23A C231 H23B 107.8 . . yes C251 C241 C231 115.4(13) . . yes C251 C241 H24A 108.4 . . yes C231 C241 H24A 108.4 . . yes C251 C241 H24B 108.4 . . yes C231 C241 H24B 108.4 . . yes H24A C241 H24B 107.5 . . yes C20 C251 C241 115.3(13) . . yes C20 C251 H25A 108.4 . . yes C241 C251 H25A 108.4 . . yes C20 C251 H25B 108.4 . . yes C241 C251 H25B 108.4 . . yes H25A C251 H25B 107.5 . . yes C222 C212 C20 113.0(14) . . yes C222 C212 H21C 109.0 . . yes C20 C212 H21C 109.0 . . yes C222 C212 H21D 109.0 . . yes C20 C212 H21D 109.0 . . yes H21C C212 H21D 107.8 . . yes C232 C222 C212 114.2(19) . . yes C232 C222 H22C 108.7 . . yes C212 C222 H22C 108.7 . . yes C232 C222 H22D 108.7 . . yes C212 C222 H22D 108.7 . . yes H22C C222 H22D 107.6 . . yes C222 C232 C242 112.4(17) . . yes C222 C232 H23C 109.1 . . yes C242 C232 H23C 109.1 . . yes C222 C232 H23D 109.1 . . yes C242 C232 H23D 109.1 . . yes H23C C232 H23D 107.8 . . yes C252 C242 C232 112.6(18) . . yes C252 C242 H24C 109.1 . . yes C232 C242 H24C 109.1 . . yes C252 C242 H24D 109.1 . . yes C232 C242 H24D 109.1 . . yes H24C C242 H24D 107.8 . . yes C20 C252 C242 112.5(15) . . yes C20 C252 H25C 109.1 . . yes C242 C252 H25C 109.1 . . yes C20 C252 H25D 109.1 . . yes C242 C252 H25D 109.1 . . yes H25C C252 H25D 107.8 . . yes C30 C29 C281 104.1(10) . . yes C30 C29 C282 101.3(10) . . yes C281 C29 C282 94.2(13) . . yes C30 C29 H29A 110.9 . . yes C281 C29 H29A 110.9 . . yes C282 C29 H29A 23.2 . . yes C30 C29 H29B 110.9 . . yes C281 C29 H29B 110.9 . . yes C282 C29 H29B 131.6 . . yes H29A C29 H29B 109.0 . . yes C29 C30 C311 103.8(12) . . yes C29 C30 C312 106.7(12) . . yes C311 C30 C312 44.6(9) . . yes C29 C30 H30A 111.0 . . yes C311 C30 H30A 111.0 . . yes C312 C30 H30A 68.7 . . yes C29 C30 H30B 111.0 . . yes C311 C30 H30B 111.0 . . yes C312 C30 H30B 139.8 . . yes H30A C30 H30B 109.0 . . yes C271 C261 C311 107.2(12) . . yes C271 C261 P2 119.3(11) . . yes C311 C261 P2 112.7(9) . . yes C271 C261 H261 105.5 . . yes C311 C261 H261 105.5 . . yes P2 C261 H261 105.5 . . yes C261 C271 C281 111.5(14) . . yes C261 C271 H27A 109.3 . . yes C281 C271 H27A 109.3 . . yes C261 C271 H27B 109.3 . . yes C281 C271 H27B 109.3 . . yes H27A C271 H27B 108.0 . . yes C271 C281 C29 104.7(15) . . yes C271 C281 H28A 110.8 . . yes C29 C281 H28A 110.8 . . yes C271 C281 H28B 110.8 . . yes C29 C281 H28B 110.8 . . yes H28A C281 H28B 108.9 . . yes C261 C311 C30 107.4(11) . . yes C261 C311 H31A 110.2 . . yes C30 C311 H31A 110.2 . . yes C261 C311 H31B 110.2 . . yes C30 C311 H31B 110.2 . . yes H31A C311 H31B 108.5 . . yes C272 C262 C312 111.7(14) . . yes C272 C262 P2 118.3(13) . . yes C312 C262 P2 108.1(10) . . yes C272 C262 H262 106.0 . . yes C312 C262 H262 106.0 . . yes P2 C262 H262 106.0 . . yes C282 C272 C262 111.6(17) . . yes C282 C272 H27C 109.3 . . yes C262 C272 H27C 109.3 . . yes C282 C272 H27D 109.3 . . yes C262 C272 H27D 109.3 . . yes H27C C272 H27D 108.0 . . yes C272 C282 C29 112.3(18) . . yes C272 C282 H28C 109.1 . . yes C29 C282 H28C 109.1 . . yes C272 C282 H28D 109.1 . . yes C29 C282 H28D 109.1 . . yes H28C C282 H28D 107.9 . . yes C262 C312 C30 106.5(12) . . yes C262 C312 H31C 110.4 . . yes C30 C312 H31C 110.4 . . yes C262 C312 H31D 110.4 . . yes C30 C312 H31D 110.4 . . yes H31C C312 H31D 108.6 . . yes C331 C321 C371 111.1(14) . . yes C331 C321 P2 111.8(9) . . yes C371 C321 P2 115.4(10) . . yes C331 C321 H321 105.9 . . yes C371 C321 H321 105.9 . . yes P2 C321 H321 105.9 . . yes C321 C331 C341 110.6(13) . . yes C321 C331 H33A 109.5 . . yes C341 C331 H33A 109.5 . . yes C321 C331 H33B 109.5 . . yes C341 C331 H33B 109.5 . . yes H33A C331 H33B 108.1 . . yes C331 C341 C351 112.2(13) . . yes C331 C341 H34A 109.2 . . yes C351 C341 H34A 109.2 . . yes C331 C341 H34B 109.2 . . yes C351 C341 H34B 109.2 . . yes H34A C341 H34B 107.9 . . yes C361 C351 C341 110.8(15) . . yes C361 C351 H35A 109.5 . . yes C341 C351 H35A 109.5 . . yes C361 C351 H35B 109.5 . . yes C341 C351 H35B 109.5 . . yes H35A C351 H35B 108.1 . . yes C351 C361 C371 113.0(15) . . yes C351 C361 H36A 109.0 . . yes C371 C361 H36A 109.0 . . yes C351 C361 H36B 109.0 . . yes C371 C361 H36B 109.0 . . yes H36A C361 H36B 107.8 . . yes C361 C371 C321 111.7(14) . . yes C361 C371 H37A 109.3 . . yes C321 C371 H37A 109.3 . . yes C361 C371 H37B 109.3 . . yes C321 C371 H37B 109.3 . . yes H37A C371 H37B 107.9 . . yes C332 C322 C372 110.1(15) . . yes C332 C322 P2 116.1(14) . . yes C372 C322 P2 116.9(11) . . yes C332 C322 H322 104.0 . . yes C372 C322 H322 104.0 . . yes P2 C322 H322 104.0 . . yes C322 C332 C342 109.9(18) . . yes C322 C332 H33C 109.7 . . yes C342 C332 H33C 109.7 . . yes C322 C332 H33D 109.7 . . yes C342 C332 H33D 109.7 . . yes H33C C332 H33D 108.2 . . yes C352 C342 C332 110.9(16) . . yes C352 C342 H34C 109.5 . . yes C332 C342 H34C 109.5 . . yes C352 C342 H34D 109.5 . . yes C332 C342 H34D 109.5 . . yes H34C C342 H34D 108.1 . . yes C362 C352 C342 112.4(18) . . yes C362 C352 H35C 109.1 . . yes C342 C352 H35C 109.1 . . yes C362 C352 H35D 109.1 . . yes C342 C352 H35D 109.1 . . yes H35C C352 H35D 107.9 . . yes C352 C362 C372 113.3(19) . . yes C352 C362 Cl21 132.3(18) . . yes C372 C362 Cl21 94.9(13) . . yes C352 C362 H36C 108.9 . . yes C372 C362 H36C 108.9 . . yes Cl21 C362 H36C 23.4 . . yes C352 C362 H36D 108.9 . . yes C372 C362 H36D 108.9 . . yes Cl21 C362 H36D 95.9 . . yes H36C C362 H36D 107.7 . . yes C362 C372 C322 113.0(16) . . yes C362 C372 H37C 109.0 . . yes C322 C372 H37C 109.0 . . yes C362 C372 H37D 109.0 . . yes C322 C372 H37D 109.0 . . yes H37C C372 H37D 107.8 . . yes C44 B1 C50 103.4(5) . . yes C44 B1 C56 113.3(4) . . yes C50 B1 C56 112.3(5) . . yes C44 B1 C38 112.5(5) . . yes C50 B1 C38 112.7(4) . . yes C56 B1 C38 102.9(5) . . yes C43 C38 C39 116.3(6) . . yes C43 C38 B1 121.0(5) . . yes C39 C38 B1 122.3(5) . . yes C40 C39 C38 121.0(6) . . yes C40 C39 H39 119.5 . . yes C38 C39 H39 119.5 . . yes C39 C40 C41 122.3(6) . . yes C39 C40 C401 118.8(7) . . yes C41 C40 C401 118.9(7) . . yes C42 C41 C40 116.4(6) . . yes C42 C41 H41 121.8 . . yes C40 C41 H41 121.8 . . yes C43 C42 C41 121.6(6) . . yes C43 C42 C421 119.3(7) . . yes C41 C42 C421 119.1(7) . . yes C42 C43 C38 122.3(6) . . yes C42 C43 H43 118.8 . . yes C38 C43 H43 118.8 . . yes F403 C401 F402 106.6(11) . . yes F403 C401 F401 107.6(13) . . yes F402 C401 F401 101.9(10) . . yes F403 C401 C40 115.1(9) . . yes F402 C401 C40 113.9(7) . . yes F401 C401 C40 110.7(9) . . yes F423 C421 F422 108.7(11) . . yes F423 C421 F421 105.7(10) . . yes F422 C421 F421 102.3(10) . . yes F423 C421 C42 114.1(8) . . yes F422 C421 C42 113.3(7) . . yes F421 C421 C42 111.8(8) . . yes C49 C44 C45 116.2(6) . . yes C49 C44 B1 122.3(5) . . yes C45 C44 B1 121.1(5) . . yes C46 C45 C44 122.0(6) . . yes C46 C45 H45 119.0 . . yes C44 C45 H45 119.0 . . yes C45 C46 C47 120.8(6) . . yes C45 C46 C461 120.4(6) . . yes C47 C46 C461 118.8(7) . . yes C48 C47 C46 118.2(7) . . yes C48 C47 H47 120.9 . . yes C46 C47 H47 120.9 . . yes C47 C48 C49 121.1(6) . . yes C47 C48 C481 119.5(7) . . yes C49 C48 C481 119.4(7) . . yes C44 C49 C48 121.6(6) . . yes C44 C49 H49 119.2 . . yes C48 C49 H49 119.2 . . yes F463 C461 F481 108.6(11) . . yes F463 C461 F461 104.5(10) . . yes F481 C461 F461 101.2(8) . . yes F463 C461 C46 115.3(7) . . yes F481 C461 C46 112.7(7) . . yes F461 C461 C46 113.3(7) . . yes F482 C481 F462 109.0(11) . . yes F482 C481 F483 103.5(10) . . yes F462 C481 F483 103.3(12) . . yes F482 C481 C48 115.4(8) . . yes F462 C481 C48 112.5(9) . . yes F483 C481 C48 112.1(9) . . yes C51 C50 C55 115.2(6) . . yes C51 C50 B1 123.7(5) . . yes C55 C50 B1 120.7(5) . . yes C52 C51 C50 122.5(6) . . yes C52 C51 H51 118.8 . . yes C50 C51 H51 118.8 . . yes C53 C52 C51 121.6(6) . . yes C53 C52 C521 118.4(7) . . yes C51 C52 C521 120.0(7) . . yes C52 C53 C54 117.1(7) . . yes C52 C53 H53 121.5 . . yes C54 C53 H53 121.5 . . yes C55 C54 C53 121.6(7) . . yes C55 C54 C541 119.7(8) . . yes C53 C54 C541 118.6(8) . . yes C54 C55 C50 122.0(6) . . yes C54 C55 H55 119.0 . . yes C50 C55 H55 119.0 . . yes F523 C521 F522 112.0(11) . . yes F523 C521 F521 102.0(12) . . yes F522 C521 F521 98.7(11) . . yes F523 C521 C52 114.8(9) . . yes F522 C521 C52 116.5(7) . . yes F521 C521 C52 110.6(10) . . yes F543 C541 F542 108.2(16) . . yes F543 C541 F541 104.8(14) . . yes F542 C541 F541 98.1(14) . . yes F543 C541 C54 117.9(9) . . yes F542 C541 C54 112.8(12) . . yes F541 C541 C54 112.9(13) . . yes C57 C56 C61 116.1(6) . . yes C57 C56 B1 119.9(5) . . yes C61 C56 B1 123.7(5) . . yes C56 C57 C58 122.3(6) . . yes C56 C57 H57 118.9 . . yes C58 C57 H57 118.9 . . yes C59 C58 C57 120.8(6) . . yes C59 C58 C581 119.3(7) . . yes C57 C58 C581 119.8(7) . . yes C58 C59 C60 118.0(6) . . yes C58 C59 H59 121.0 . . yes C60 C59 H59 121.0 . . yes C59 C60 C61 121.5(6) . . yes C59 C60 C601 120.1(7) . . yes C61 C60 C601 118.4(7) . . yes C56 C61 C60 121.3(6) . . yes C56 C61 H61 119.3 . . yes C60 C61 H61 119.3 . . yes F581 C581 F583 107.0(10) . . yes F581 C581 F582 106.0(12) . . yes F583 C581 F582 104.6(9) . . yes F581 C581 C58 112.9(7) . . yes F583 C581 C58 114.1(9) . . yes F582 C581 C58 111.6(10) . . yes F603 C601 F602 105.0(13) . . yes F603 C601 F601 105.9(13) . . yes F602 C601 F601 102.0(11) . . yes F603 C601 C60 113.2(9) . . yes F602 C601 C60 114.8(10) . . yes F601 C601 C60 114.7(7) . . yes Cl11 C70 Cl12 96.2(13) . . yes Cl11 C70 H70A 112.5 . . yes Cl12 C70 H70A 112.5 . . yes Cl11 C70 H70B 112.5 . . yes Cl12 C70 H70B 112.5 . . yes H70A C70 H70B 110.0 . . yes C71 Cl21 C362 120.1(15) . . yes Cl22 C71 Cl21 102.2(18) . . yes Cl22 C71 H71A 111.3 . . yes Cl21 C71 H71A 111.3 . . yes Cl22 C71 H71B 111.3 . . yes Cl21 C71 H71B 111.3 . . yes H71A C71 H71B 109.2 . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Re1 P1 C8 -172.1(3) . . . . yes N1 Re1 P1 C8 66.4(3) . . . . yes C1 Re1 P1 C8 -63.2(2) . . . . yes P2 Re1 P1 C8 6.2(3) . . . . yes N2 Re1 P1 C2 72.4(3) . . . . yes N1 Re1 P1 C2 -49.1(3) . . . . yes C1 Re1 P1 C2 -178.7(3) . . . . yes P2 Re1 P1 C2 -109.3(3) . . . . yes N2 Re1 P1 C14 -46.1(3) . . . . yes N1 Re1 P1 C14 -167.5(3) . . . . yes C1 Re1 P1 C14 62.8(3) . . . . yes P2 Re1 P1 C14 132.3(3) . . . . yes N2 Re1 P2 C321 -78.8(6) . . . . yes N1 Re1 P2 C321 42.6(6) . . . . yes C1 Re1 P2 C321 172.5(6) . . . . yes P1 Re1 P2 C321 102.9(6) . . . . yes N2 Re1 P2 C20 56.3(5) . . . . yes N1 Re1 P2 C20 177.7(5) . . . . yes C1 Re1 P2 C20 -52.4(5) . . . . yes P1 Re1 P2 C20 -122.0(5) . . . . yes N2 Re1 P2 C262 -168.4(5) . . . . yes N1 Re1 P2 C262 -47.0(5) . . . . yes C1 Re1 P2 C262 82.8(5) . . . . yes P1 Re1 P2 C262 13.2(6) . . . . yes N2 Re1 P2 C261 162.1(4) . . . . yes N1 Re1 P2 C261 -76.4(4) . . . . yes C1 Re1 P2 C261 53.4(4) . . . . yes P1 Re1 P2 C261 -16.2(5) . . . . yes N2 Re1 P2 C322 -56.2(6) . . . . yes N1 Re1 P2 C322 65.3(6) . . . . yes C1 Re1 P2 C322 -164.9(6) . . . . yes P1 Re1 P2 C322 125.5(6) . . . . yes N2 Re1 N1 O1 4(8) . . . . yes C1 Re1 N1 O1 -176(100) . . . . yes P2 Re1 N1 O1 -92(8) . . . . yes P1 Re1 N1 O1 97(8) . . . . yes N2 Re1 C1 O2 -29(10) . . . . yes N1 Re1 C1 O2 151(9) . . . . yes P2 Re1 C1 O2 67(10) . . . . yes P1 Re1 C1 O2 -123(10) . . . . yes N1 Re1 N2 O3 -25(6) . . . . yes C1 Re1 N2 O3 155(6) . . . . yes P2 Re1 N2 O3 65(6) . . . . yes P1 Re1 N2 O3 -115(6) . . . . yes C8 P1 C2 C7 51.9(6) . . . . yes C14 P1 C2 C7 -63.1(7) . . . . yes Re1 P1 C2 C7 173.0(5) . . . . yes C8 P1 C2 C3 -178.9(6) . . . . yes C14 P1 C2 C3 66.1(6) . . . . yes Re1 P1 C2 C3 -57.8(6) . . . . yes C7 C2 C3 C4 -54.5(10) . . . . yes P1 C2 C3 C4 175.0(6) . . . . yes C2 C3 C4 C5 53.7(12) . . . . yes C3 C4 C5 C6 -55.3(12) . . . . yes C4 C5 C6 C7 57.8(11) . . . . yes C3 C2 C7 C6 57.1(10) . . . . yes P1 C2 C7 C6 -173.5(7) . . . . yes C5 C6 C7 C2 -58.5(11) . . . . yes C2 P1 C8 C9 51.9(5) . . . . yes C14 P1 C8 C9 164.6(5) . . . . yes Re1 P1 C8 C9 -66.3(5) . . . . yes C2 P1 C8 C13 178.0(4) . . . . yes C14 P1 C8 C13 -69.3(5) . . . . yes Re1 P1 C8 C13 59.8(4) . . . . yes C13 C8 C9 C10 58.3(8) . . . . yes P1 C8 C9 C10 -173.7(5) . . . . yes C8 C9 C10 C11 -58.6(9) . . . . yes C9 C10 C11 C12 59.0(10) . . . . yes C10 C11 C12 C13 -59.0(10) . . . . yes C11 C12 C13 C8 57.7(9) . . . . yes C9 C8 C13 C12 -58.5(8) . . . . yes P1 C8 C13 C12 172.8(5) . . . . yes C8 P1 C14 C19 104.6(6) . . . . yes C2 P1 C14 C19 -143.7(6) . . . . yes Re1 P1 C14 C19 -23.6(7) . . . . yes C8 P1 C14 C15 -28.1(6) . . . . yes C2 P1 C14 C15 83.6(6) . . . . yes Re1 P1 C14 C15 -156.3(4) . . . . yes C19 C14 C15 C16 53.1(8) . . . . yes P1 C14 C15 C16 -172.1(5) . . . . yes C14 C15 C16 C17 -51.0(10) . . . . yes C15 C16 C17 C18 49.6(10) . . . . yes C16 C17 C18 C19 -50.1(10) . . . . yes C15 C14 C19 C18 -54.4(9) . . . . yes P1 C14 C19 C18 172.0(6) . . . . yes C17 C18 C19 C14 52.9(9) . . . . yes C321 P2 C20 C251 121.4(11) . . . . yes C262 P2 C20 C251 -144.2(11) . . . . yes C261 P2 C20 C251 -127.1(11) . . . . yes C322 P2 C20 C251 107.5(12) . . . . yes Re1 P2 C20 C251 -12.6(12) . . . . yes C321 P2 C20 C252 -170.2(11) . . . . yes C262 P2 C20 C252 -75.8(12) . . . . yes C261 P2 C20 C252 -58.7(11) . . . . yes C322 P2 C20 C252 175.9(12) . . . . yes Re1 P2 C20 C252 55.8(12) . . . . yes C321 P2 C20 C211 -41.0(12) . . . . yes C262 P2 C20 C211 53.4(13) . . . . yes C261 P2 C20 C211 70.5(11) . . . . yes C322 P2 C20 C211 -54.9(12) . . . . yes Re1 P2 C20 C211 -175.0(9) . . . . yes C321 P2 C20 C212 64.1(9) . . . . yes C262 P2 C20 C212 158.5(8) . . . . yes C261 P2 C20 C212 175.6(8) . . . . yes C322 P2 C20 C212 50.2(8) . . . . yes Re1 P2 C20 C212 -69.9(8) . . . . yes C251 C20 C211 C221 36(2) . . . . yes C252 C20 C211 C221 -21.7(19) . . . . yes C212 C20 C211 C221 85.0(16) . . . . yes P2 C20 C211 C221 -161.2(13) . . . . yes C20 C211 C221 C231 -42(2) . . . . yes C211 C221 C231 C241 47(2) . . . . yes C221 C231 C241 C251 -47(3) . . . . yes C252 C20 C251 C241 50.1(16) . . . . yes C211 C20 C251 C241 -34(2) . . . . yes C212 C20 C251 C241 -104.6(18) . . . . yes P2 C20 C251 C241 163.8(13) . . . . yes C231 C241 C251 C20 40(3) . . . . yes C251 C20 C212 C222 77.0(15) . . . . yes C252 C20 C212 C222 55.2(16) . . . . yes C211 C20 C212 C222 -46.8(15) . . . . yes P2 C20 C212 C222 -168.7(12) . . . . yes C20 C212 C222 C232 -52(2) . . . . yes C212 C222 C232 C242 49(3) . . . . yes C222 C232 C242 C252 -50(2) . . . . yes C251 C20 C252 C242 -78.0(17) . . . . yes C211 C20 C252 C242 39.3(18) . . . . yes C212 C20 C252 C242 -57.3(17) . . . . yes P2 C20 C252 C242 175.6(13) . . . . yes C232 C242 C252 C20 58(2) . . . . yes C281 C29 C30 C311 74.7(13) . . . . yes C282 C29 C30 C311 -22.6(14) . . . . yes C281 C29 C30 C312 28.5(14) . . . . yes C282 C29 C30 C312 -68.8(14) . . . . yes C321 P2 C261 C271 69.3(13) . . . . yes C20 P2 C261 C271 -48.7(12) . . . . yes C262 P2 C261 C271 97.1(17) . . . . yes C322 P2 C261 C271 55.4(14) . . . . yes Re1 P2 C261 C271 -168.4(11) . . . . yes C321 P2 C261 C311 -57.7(12) . . . . yes C20 P2 C261 C311 -175.7(11) . . . . yes C262 P2 C261 C311 -30.0(13) . . . . yes C322 P2 C261 C311 -71.7(13) . . . . yes Re1 P2 C261 C311 64.6(11) . . . . yes C311 C261 C271 C281 -58.1(19) . . . . yes P2 C261 C271 C281 172.3(12) . . . . yes C261 C271 C281 C29 60.9(18) . . . . yes C30 C29 C281 C271 -68.8(14) . . . . yes C282 C29 C281 C271 34.1(14) . . . . yes C271 C261 C311 C30 61.9(17) . . . . yes P2 C261 C311 C30 -164.8(10) . . . . yes C29 C30 C311 C261 -72.4(14) . . . . yes C312 C30 C311 C261 27.5(13) . . . . yes C321 P2 C262 C272 59.0(14) . . . . yes C20 P2 C262 C272 -55.2(15) . . . . yes C261 P2 C262 C272 -94.3(18) . . . . yes C322 P2 C262 C272 51.3(15) . . . . yes Re1 P2 C262 C272 170.3(13) . . . . yes C321 P2 C262 C312 -172.8(13) . . . . yes C20 P2 C262 C312 73.0(12) . . . . yes C261 P2 C262 C312 33.9(13) . . . . yes C322 P2 C262 C312 179.5(12) . . . . yes Re1 P2 C262 C312 -61.5(12) . . . . yes C312 C262 C272 C282 53(2) . . . . yes P2 C262 C272 C282 180.0(15) . . . . yes C262 C272 C282 C29 -57(2) . . . . yes C30 C29 C282 C272 65.9(18) . . . . yes C281 C29 C282 C272 -39.4(17) . . . . yes C272 C262 C312 C30 -56.8(18) . . . . yes P2 C262 C312 C30 171.4(10) . . . . yes C29 C30 C312 C262 69.6(15) . . . . yes C311 C30 C312 C262 -23.3(13) . . . . yes C20 P2 C321 C331 -96.7(12) . . . . yes C262 P2 C321 C331 146.6(13) . . . . yes C261 P2 C321 C331 159.2(12) . . . . yes C322 P2 C321 C331 -55(2) . . . . yes Re1 P2 C321 C331 38.8(14) . . . . yes C20 P2 C321 C371 31.5(14) . . . . yes C262 P2 C321 C371 -85.1(13) . . . . yes C261 P2 C321 C371 -72.5(13) . . . . yes C322 P2 C321 C371 73(2) . . . . yes Re1 P2 C321 C371 167.0(11) . . . . yes C371 C321 C331 C341 54.1(19) . . . . yes P2 C321 C331 C341 -175.4(12) . . . . yes C321 C331 C341 C351 -54(2) . . . . yes C331 C341 C351 C361 54(2) . . . . yes C341 C351 C361 C371 -54(2) . . . . yes C351 C361 C371 C321 56(2) . . . . yes C331 C321 C371 C361 -55.1(19) . . . . yes P2 C321 C371 C361 176.3(13) . . . . yes C321 P2 C322 C332 30.1(19) . . . . yes C20 P2 C322 C332 172.4(12) . . . . yes C262 P2 C322 C332 51.9(13) . . . . yes C261 P2 C322 C332 70.4(14) . . . . yes Re1 P2 C322 C332 -64.9(13) . . . . yes C321 P2 C322 C372 163(3) . . . . yes C20 P2 C322 C372 -55.0(14) . . . . yes C262 P2 C322 C372 -175.5(13) . . . . yes C261 P2 C322 C372 -157.0(11) . . . . yes Re1 P2 C322 C372 67.7(14) . . . . yes C372 C322 C332 C342 56.4(19) . . . . yes P2 C322 C332 C342 -168.0(13) . . . . yes C322 C332 C342 C352 -55(2) . . . . yes C332 C342 C352 C362 53(2) . . . . yes C342 C352 C362 C372 -52(3) . . . . yes C342 C352 C362 Cl21 -173.1(16) . . . . yes C352 C362 C372 C322 54(2) . . . . yes Cl21 C362 C372 C322 -165.6(14) . . . . yes C332 C322 C372 C362 -56(2) . . . . yes P2 C322 C372 C362 168.8(14) . . . . yes C44 B1 C38 C43 -39.9(8) . . . . yes C50 B1 C38 C43 -156.3(6) . . . . yes C56 B1 C38 C43 82.4(7) . . . . yes C44 B1 C38 C39 147.7(6) . . . . yes C50 B1 C38 C39 31.2(8) . . . . yes C56 B1 C38 C39 -90.0(7) . . . . yes C43 C38 C39 C40 0.7(10) . . . . yes B1 C38 C39 C40 173.5(6) . . . . yes C38 C39 C40 C41 -2.4(11) . . . . yes C38 C39 C40 C401 -179.6(7) . . . . yes C39 C40 C41 C42 2.9(11) . . . . yes C401 C40 C41 C42 -180.0(8) . . . . yes C40 C41 C42 C43 -1.8(11) . . . . yes C40 C41 C42 C421 -179.3(7) . . . . yes C41 C42 C43 C38 0.2(11) . . . . yes C421 C42 C43 C38 177.7(7) . . . . yes C39 C38 C43 C42 0.4(10) . . . . yes B1 C38 C43 C42 -172.6(6) . . . . yes C39 C40 C401 F403 170.0(13) . . . . yes C41 C40 C401 F403 -7.3(17) . . . . yes C39 C40 C401 F402 46.4(13) . . . . yes C41 C40 C401 F402 -130.8(9) . . . . yes C39 C40 C401 F401 -67.7(12) . . . . yes C41 C40 C401 F401 115.0(12) . . . . yes C43 C42 C421 F423 175.5(12) . . . . yes C41 C42 C421 F423 -6.9(15) . . . . yes C43 C42 C421 F422 -59.4(13) . . . . yes C41 C42 C421 F422 118.2(11) . . . . yes C43 C42 C421 F421 55.7(11) . . . . yes C41 C42 C421 F421 -126.7(9) . . . . yes C50 B1 C44 C49 -87.7(7) . . . . yes C56 B1 C44 C49 34.1(8) . . . . yes C38 B1 C44 C49 150.4(6) . . . . yes C50 B1 C44 C45 84.0(7) . . . . yes C56 B1 C44 C45 -154.1(6) . . . . yes C38 B1 C44 C45 -37.9(8) . . . . yes C49 C44 C45 C46 0.6(9) . . . . yes B1 C44 C45 C46 -171.6(6) . . . . yes C44 C45 C46 C47 0.3(10) . . . . yes C44 C45 C46 C461 -179.8(7) . . . . yes C45 C46 C47 C48 -0.6(11) . . . . yes C461 C46 C47 C48 179.5(7) . . . . yes C46 C47 C48 C49 -0.2(11) . . . . yes C46 C47 C48 C481 -178.6(8) . . . . yes C45 C44 C49 C48 -1.4(10) . . . . yes B1 C44 C49 C48 170.8(6) . . . . yes C47 C48 C49 C44 1.2(11) . . . . yes C481 C48 C49 C44 179.7(8) . . . . yes C45 C46 C461 F463 -9.9(14) . . . . yes C47 C46 C461 F463 170.0(12) . . . . yes C45 C46 C461 F481 115.7(10) . . . . yes C47 C46 C461 F481 -64.4(12) . . . . yes C45 C46 C461 F461 -130.2(8) . . . . yes C47 C46 C461 F461 49.7(11) . . . . yes C47 C48 C481 F482 4.4(15) . . . . yes C49 C48 C481 F482 -174.1(10) . . . . yes C47 C48 C481 F462 130.4(12) . . . . yes C49 C48 C481 F462 -48.1(15) . . . . yes C47 C48 C481 F483 -113.7(11) . . . . yes C49 C48 C481 F483 67.8(13) . . . . yes C44 B1 C50 C51 -89.5(7) . . . . yes C56 B1 C50 C51 148.0(6) . . . . yes C38 B1 C50 C51 32.3(9) . . . . yes C44 B1 C50 C55 82.6(7) . . . . yes C56 B1 C50 C55 -39.9(9) . . . . yes C38 B1 C50 C55 -155.6(7) . . . . yes C55 C50 C51 C52 3.2(10) . . . . yes B1 C50 C51 C52 175.6(7) . . . . yes C50 C51 C52 C53 -1.1(12) . . . . yes C50 C51 C52 C521 179.2(8) . . . . yes C51 C52 C53 C54 -0.5(13) . . . . yes C521 C52 C53 C54 179.2(9) . . . . yes C52 C53 C54 C55 -0.2(14) . . . . yes C52 C53 C54 C541 -177.8(11) . . . . yes C53 C54 C55 C50 2.5(15) . . . . yes C541 C54 C55 C50 -179.9(11) . . . . yes C51 C50 C55 C54 -3.8(12) . . . . yes B1 C50 C55 C54 -176.5(8) . . . . yes C53 C52 C521 F523 69.0(16) . . . . yes C51 C52 C521 F523 -111.3(13) . . . . yes C53 C52 C521 F522 -157.4(11) . . . . yes C51 C52 C521 F522 22.3(15) . . . . yes C53 C52 C521 F521 -45.7(14) . . . . yes C51 C52 C521 F521 133.9(11) . . . . yes C55 C54 C541 F543 -8(2) . . . . yes C53 C54 C541 F543 169.5(15) . . . . yes C55 C54 C541 F542 119.1(16) . . . . yes C53 C54 C541 F542 -63(2) . . . . yes C55 C54 C541 F541 -130.7(14) . . . . yes C53 C54 C541 F541 46.9(19) . . . . yes C44 B1 C56 C57 45.3(8) . . . . yes C50 B1 C56 C57 162.0(6) . . . . yes C38 B1 C56 C57 -76.5(7) . . . . yes C44 B1 C56 C61 -142.0(6) . . . . yes C50 B1 C56 C61 -25.3(9) . . . . yes C38 B1 C56 C61 96.2(7) . . . . yes C61 C56 C57 C58 -1.7(10) . . . . yes B1 C56 C57 C58 171.5(6) . . . . yes C56 C57 C58 C59 2.9(11) . . . . yes C56 C57 C58 C581 -178.3(9) . . . . yes C57 C58 C59 C60 -2.1(11) . . . . yes C581 C58 C59 C60 179.1(9) . . . . yes C58 C59 C60 C61 0.1(11) . . . . yes C58 C59 C60 C601 179.5(8) . . . . yes C57 C56 C61 C60 -0.3(10) . . . . yes B1 C56 C61 C60 -173.2(6) . . . . yes C59 C60 C61 C56 1.1(11) . . . . yes C601 C60 C61 C56 -178.3(7) . . . . yes C59 C58 C581 F581 -149.1(11) . . . . yes C57 C58 C581 F581 32.0(16) . . . . yes C59 C58 C581 F583 -26.7(14) . . . . yes C57 C58 C581 F583 154.5(8) . . . . yes C59 C58 C581 F582 91.6(12) . . . . yes C57 C58 C581 F582 -87.2(11) . . . . yes C59 C60 C601 F603 97.7(15) . . . . yes C61 C60 C601 F603 -82.9(16) . . . . yes C59 C60 C601 F602 -141.6(13) . . . . yes C61 C60 C601 F602 37.7(15) . . . . yes C59 C60 C601 F601 -23.9(14) . . . . yes C61 C60 C601 F601 155.5(10) . . . . yes C352 C362 Cl21 C71 89(5) . . . . yes C372 C362 Cl21 C71 -39(5) . . . . yes C362 Cl21 C71 Cl22 170(3) . . . . yes _diffrn_measured_fraction_theta_max 0.902 _diffrn_reflns_theta_full 30.30 _diffrn_measured_fraction_theta_full 0.902 _refine_diff_density_max 3.045 _refine_diff_density_min -5.186 _refine_diff_density_rms 0.179 #=END data_IV+ _audit_creation_date 98-04-07 _audit_creation_method CRYSTALS # AL9A126 P4 98-02-25 -90deg 50kV 35mA Mo #======================================================================= _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' Siemens P4 ' _diffrn_refln_scan_mode om _diffrn_refln_scan_width 1.6 _diffrn_measurement_method ; omega scan, variable scan speed from 2 to 29deg/min ; _computing_data_collection 'Siemens P3/PC Diffractometer Program' _computing_cell_refinement 'Siemens P3/PC Diffractometer Program' _computing_data_reduction ; SHELXTL PLUS Package (Siemens 1994) and CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 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 ; PLATON (Spek, 1995) SCHAKAL (Keller, 1992) ; # _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' # _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _computing_structure_solution ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; #======================================================================= _chemical_melting_point ? _refine_ls_matrix_type full _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr #*********************************************************************** _chemical_name_systematic ; # IUPAC name, in full ? ; _cell_length_a 13.892(3) _cell_angle_alpha 97.76(2) _cell_length_b 18.768(3) _cell_angle_beta 107.96(2) _cell_length_c 19.569(3) _cell_angle_gamma 102.88(2) _cell_volume 4615.77 _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' 'B ' 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International_Tables_Vol_IV_Table_2.2B' 'F ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 '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' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International_Tables_Vol_IV_Table_2.2B' 'Re ' -1.5980 7.2320 28.7621 1.6719 15.7189 9.0923 14.5564 0.3505 5.4417 52.0861 10.4720 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C93.00 H102.00 Re1 P2 F24.00 O3 N2 B1 ' _chemical_formula_moiety '?' _chemical_compound_source ; ? ; _chemical_formula_weight 2010.79 _cell_measurement_reflns_used 44 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 25.0 _cell_measurement_temperature 153 _cell_formula_units_Z 2 _exptl_crystal_description ' box ' _exptl_crystal_colour 'red brown' _exptl_crystal_size_min 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_max 0.2 _exptl_crystal_density_diffrn 1.45 _exptl_crystal_density_meas ? _exptl_crystal_F_000 2046.04 _exptl_absorpt_coefficient_mu 1.46 _exptl_absorpt_correction_type none _exptl_absorpt_process_details '?' _diffrn_standards_interval_time 60 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 153 _diffrn_reflns_number 16842 _reflns_number_total 16060 _diffrn_reflns_av_R_equivalents 0.03 _reflns_number_observed 15223 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -16 _reflns_limit_h_max 15 _reflns_limit_k_min -22 _reflns_limit_k_max 22 _reflns_limit_l_min 0 _reflns_limit_l_max 23 _reflns_observed_criterion >0.00s(I) _refine_diff_density_min -0.93 _refine_diff_density_max 1.19 _refine_ls_number_reflns 15223 _refine_ls_number_parameters 1194 _refine_ls_R_factor_obs 0.0539 _refine_ls_wR_factor_obs 0.0385 _refine_ls_goodness_of_fit_obs 0.9612 _refine_ls_shift/esd_max 0.011569 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo Ka' _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type RE1 0.27185(1) 0.10735(1) 0.00276(1) 0.0233 1.0000 Uani P1 0.35988(9) 0.09015(6) 0.12827(6) 0.0255 1.0000 Uani P2 0.24027(9) 0.16787(6) -0.10455(7) 0.0267 1.0000 Uani F73 -0.2108(4) 0.5388(3) 0.1029(4) 0.1030 0.8533 Uani F74 -0.2016(3) 0.4301(2) 0.1071(3) 0.0828 0.8533 Uani F75 -0.1954(4) 0.4992(6) 0.2023(3) 0.1423 0.8533 Uani F173 -0.195(2) 0.441(1) 0.158(1) 0.040(5) 0.1468 Uiso F174 -0.211(3) 0.505(2) 0.084(2) 0.064(9) 0.1468 Uiso F175 -0.188(2) 0.553(1) 0.184(1) 0.046(6) 0.1468 Uiso F76 0.2342(4) 0.6577(2) 0.1119(2) 0.1094 1.0000 Uani F77 0.0924(3) 0.6004(3) 0.0227(2) 0.0894 1.0000 Uani F78 0.2038(4) 0.5443(3) 0.0640(2) 0.0966 1.0000 Uani F83 0.1591(4) 0.5830(2) 0.6108(2) 0.0924 1.0000 Uani F84 0.2601(3) 0.5144(3) 0.6322(2) 0.1010 1.0000 Uani F85 0.0991(3) 0.4727(2) 0.6170(2) 0.0904 1.0000 Uani F86 -0.009(2) 0.2690(7) 0.4034(6) 0.1379 0.5940 Uani F87 -0.055(1) 0.3036(5) 0.3058(8) 0.0893 0.5940 Uani F88 0.087(1) 0.2806(6) 0.340(1) 0.1241 0.5940 Uani F186 -0.072(1) 0.2868(9) 0.363(2) 0.1181 0.4060 Uani F187 0.020(4) 0.2935(8) 0.295(1) 0.1357 0.4060 Uani F188 0.071(2) 0.2657(7) 0.398(1) 0.0919 0.4060 Uani F93 0.5825(5) 0.6630(6) 0.5494(4) 0.1678 0.8438 Uani F94 0.6749(5) 0.6631(4) 0.4815(3) 0.1285 0.8438 Uani F95 0.6521(3) 0.5777(3) 0.5348(3) 0.0763 0.8438 Uani F193 0.686(2) 0.610(2) 0.507(1) 0.065(6) 0.1565 Uiso F194 0.585(2) 0.622(1) 0.557(1) 0.049(6) 0.1565 Uiso F195 0.617(2) 0.694(1) 0.500(1) 0.041(5) 0.1565 Uiso F100 0.3514(4) 0.3554(2) 0.2651(3) 0.1009 1.0000 Uani F101 0.4074(5) 0.4253(3) 0.2068(3) 0.1226 1.0000 Uani F102 0.5130(4) 0.3970(4) 0.2954(4) 0.2034 1.0000 Uani F103 0.4498(3) 0.8371(2) 0.3682(3) 0.1201 1.0000 Uani F104 0.4093(4) 0.9159(2) 0.4317(3) 0.1005 1.0000 Uani F105 0.3311(3) 0.8849(3) 0.3198(3) 0.1165 1.0000 Uani F106 0.0663(3) 0.8154(3) 0.4948(2) 0.1041 1.0000 Uani F107 -0.0022(3) 0.8214(2) 0.3864(2) 0.0798 1.0000 Uani F108 -0.0405(3) 0.7190(2) 0.4182(3) 0.0986 1.0000 Uani O1 0.4157(3) 0.0392(2) -0.0496(2) 0.0486 1.0000 Uani O2 0.0923(3) -0.0269(2) -0.0542(2) 0.0434 1.0000 Uani O3 0.2088(2) 0.1909(2) 0.0496(2) 0.0304 1.0000 Uani N1 0.3606(3) 0.0689(2) -0.0265(2) 0.0337 1.0000 Uani N2 0.1473(3) 0.0359(2) -0.0246(2) 0.0306 1.0000 Uani C1 0.1184(4) 0.1803(3) 0.0509(3) 0.0313 1.0000 Uani C2 0.0776(4) 0.2378(3) 0.0787(3) 0.0330 1.0000 Uani C3 0.1377(4) 0.3130(3) 0.1026(3) 0.0475 1.0000 Uani C4 0.0967(5) 0.3650(3) 0.1300(4) 0.0676 1.0000 Uani C5 -0.0036(6) 0.3430(4) 0.1341(3) 0.0657 1.0000 Uani C6 -0.0631(5) 0.2702(4) 0.1101(3) 0.0594 1.0000 Uani C7 -0.0225(4) 0.2175(3) 0.0820(3) 0.0426 1.0000 Uani C11 0.3815(3) -0.0035(2) 0.1229(2) 0.0284 1.0000 Uani C12 0.2875(4) -0.0688(2) 0.0700(3) 0.0341 1.0000 Uani C13 0.3192(4) -0.1420(3) 0.0649(3) 0.0403 1.0000 Uani C14 0.3628(4) -0.1595(3) 0.1404(3) 0.0428 1.0000 Uani C15 0.4561(4) -0.0947(3) 0.1917(3) 0.0412 1.0000 Uani C16 0.4258(4) -0.0218(3) 0.1989(3) 0.0352 1.0000 Uani C21 0.4945(3) 0.1567(3) 0.1714(2) 0.0297 1.0000 Uani C22 0.4922(4) 0.2350(3) 0.1593(3) 0.0336 1.0000 Uani C23 0.6019(4) 0.2915(3) 0.1958(3) 0.0404 1.0000 Uani C24 0.6829(4) 0.2667(3) 0.1686(3) 0.0457 1.0000 Uani C25 0.6855(4) 0.1892(3) 0.1797(3) 0.0472 1.0000 Uani C26 0.5769(4) 0.1318(3) 0.1440(3) 0.0427 1.0000 Uani C31 0.2944(4) 0.1038(3) 0.1967(3) 0.0467 1.0000 Uani C32 0.3064(5) 0.1805(4) 0.2349(4) 0.035(2) 0.736(9) Uiso C320 0.349(1) 0.135(1) 0.268(1) 0.037(5) 0.264(9) Uiso C33 0.2533(6) 0.1843(5) 0.2922(5) 0.045(2) 0.736(9) Uiso C330 0.280(1) 0.162(1) 0.310(1) 0.025(4) 0.264(9) Uiso C34 0.1378(6) 0.1383(5) 0.2604(4) 0.050(2) 0.736(9) Uiso C340 0.172(1) 0.105(1) 0.287(1) 0.034(5) 0.264(9) Uiso C35 0.1289(6) 0.0576(5) 0.2282(4) 0.048(2) 0.736(9) Uiso C350 0.113(1) 0.086(1) 0.207(1) 0.030(5) 0.264(9) Uiso C36 0.1805(4) 0.0541(3) 0.1691(3) 0.0381 1.0000 Uani C41 0.2457(4) 0.1059(3) -0.1837(3) 0.0331 1.0000 Uani C42 0.1769(5) 0.0253(3) -0.2002(3) 0.0511 1.0000 Uani C43 0.1946(5) -0.0261(3) -0.2598(3) 0.0603 1.0000 Uani C44 0.1766(5) 0.0047(4) -0.3302(3) 0.0592 1.0000 Uani C45 0.2456(5) 0.0843(4) -0.3148(3) 0.0604 1.0000 Uani C46 0.2285(5) 0.1358(3) -0.2544(3) 0.0513 1.0000 Uani C51 0.1183(4) 0.1982(3) -0.1278(3) 0.0332 1.0000 Uani C52 0.0173(4) 0.1347(3) -0.1501(3) 0.0371 1.0000 Uani C53 -0.0769(4) 0.1654(3) -0.1534(3) 0.0509 1.0000 Uani C54 -0.0880(4) 0.2190(3) -0.2056(3) 0.0508 1.0000 Uani C55 0.0119(5) 0.2802(3) -0.1854(3) 0.0523 1.0000 Uani C56 0.1064(4) 0.2503(3) -0.1825(3) 0.0431 1.0000 Uani C61 0.3456(4) 0.2550(3) -0.0853(3) 0.0342 1.0000 Uani C62 0.3418(4) 0.3168(3) -0.0259(3) 0.0422 1.0000 Uani C63 0.4281(5) 0.3893(3) -0.0133(3) 0.0560 1.0000 Uani C64 0.5368(4) 0.3769(3) 0.0096(3) 0.0544 1.0000 Uani C65 0.5432(4) 0.3152(3) -0.0460(3) 0.0510 1.0000 Uani C66 0.4558(4) 0.2424(3) -0.0618(3) 0.0367 1.0000 Uani C70 0.1298(3) 0.5574(2) 0.2645(2) 0.0278 1.0000 Uani C71 0.0196(4) 0.5323(2) 0.2416(3) 0.0306 1.0000 Uani C72 -0.0443(4) 0.5270(3) 0.1690(3) 0.0353 1.0000 Uani C73 -0.1625(4) 0.5006(3) 0.1473(3) 0.0494 1.0000 Uani C74 -0.0007(4) 0.5463(3) 0.1169(3) 0.0396 1.0000 Uani C75 0.1078(4) 0.5718(3) 0.1387(2) 0.0341 1.0000 Uani C76 0.1590(5) 0.5946(3) 0.0850(3) 0.0522 1.0000 Uani C77 0.1717(3) 0.5774(2) 0.2106(2) 0.0299 1.0000 Uani C80 0.1577(3) 0.5185(3) 0.3962(2) 0.0281 1.0000 Uani C81 0.1738(4) 0.5402(3) 0.4719(3) 0.0324 1.0000 Uani C82 0.1412(4) 0.4885(3) 0.5110(3) 0.0327 1.0000 Uani C83 0.1651(4) 0.5139(3) 0.5915(3) 0.0434 1.0000 Uani C84 0.0929(4) 0.4139(3) 0.4771(3) 0.0390 1.0000 Uani C85 0.0767(4) 0.3912(3) 0.4034(3) 0.0362 1.0000 Uani C86 0.0243(5) 0.3110(3) 0.3652(4) 0.0540 1.0000 Uani C87 0.1085(4) 0.4427(3) 0.3643(3) 0.0320 1.0000 Uani C90 0.3210(3) 0.5600(2) 0.3606(2) 0.0266 1.0000 Uani C91 0.4125(4) 0.5980(2) 0.4215(2) 0.0300 1.0000 Uani C92 0.5057(4) 0.5788(3) 0.4333(3) 0.0354 1.0000 Uani C93 0.6015(4) 0.6217(3) 0.4996(3) 0.0487 1.0000 Uani C94 0.5137(4) 0.5207(3) 0.3865(3) 0.0406 1.0000 Uani C95 0.4244(4) 0.4811(3) 0.3267(3) 0.0418 1.0000 Uani C96 0.4279(5) 0.4164(4) 0.2759(4) 0.0631 1.0000 Uani C97 0.3309(4) 0.5008(3) 0.3143(3) 0.0330 1.0000 Uani C100 0.2135(3) 0.6629(2) 0.3793(2) 0.0259 1.0000 Uani C101 0.2909(4) 0.7220(3) 0.3738(2) 0.0310 1.0000 Uani C102 0.2880(4) 0.7955(3) 0.3860(2) 0.0315 1.0000 Uani C103 0.3690(4) 0.8569(3) 0.3767(3) 0.0462 1.0000 Uani C104 0.2058(4) 0.8141(3) 0.4038(3) 0.0344 1.0000 Uani C105 0.1283(4) 0.7566(3) 0.4094(2) 0.0308 1.0000 Uani C106 0.0383(4) 0.7766(3) 0.4263(3) 0.0425 1.0000 Uani C107 0.1318(3) 0.6828(3) 0.3978(2) 0.0296 1.0000 Uani C110 0.6952(6) 0.2291(5) 0.3927(4) 0.0724 1.0000 Uani C111 0.6165(7) 0.2485(5) 0.4103(4) 0.0843 1.0000 Uani C112 0.5364(8) 0.1956(7) 0.4139(5) 0.1109 1.0000 Uani C113 0.5365(8) 0.1211(7) 0.4017(5) 0.1130 1.0000 Uani C114 0.6206(8) 0.1024(5) 0.3846(4) 0.0847 1.0000 Uani C115 0.6979(6) 0.1574(5) 0.3799(4) 0.0793 1.0000 Uani C120 0.2986(6) 0.1359(5) 0.4978(4) 0.0810 1.0000 Uani C121 0.2008(6) 0.1507(4) 0.4768(4) 0.0799 1.0000 Uani C122 0.1109(5) 0.0941(4) 0.4614(4) 0.0651 1.0000 Uani C123 0.1179(5) 0.0239(4) 0.4696(4) 0.0644 1.0000 Uani C124 0.2126(6) 0.0093(4) 0.4913(4) 0.0670 1.0000 Uani C125 0.3026(6) 0.0649(5) 0.5048(4) 0.0770 1.0000 Uani C130 0.5058(7) 0.6120(5) 0.2201(5) 0.0894 1.0000 Uani C131 0.5027(6) 0.6762(5) 0.2598(5) 0.0790 1.0000 Uani C132 0.5924(7) 0.7228(5) 0.3135(5) 0.0829 1.0000 Uani C133 0.6861(6) 0.7051(5) 0.3277(5) 0.0811 1.0000 Uani C134 0.6914(7) 0.6419(6) 0.2884(6) 0.0905 1.0000 Uani C135 0.6009(9) 0.5940(5) 0.2342(5) 0.0977 1.0000 Uani B1 0.2063(4) 0.5755(3) 0.3512(3) 0.0277 1.0000 Uani H1 0.074(3) 0.124(2) 0.032(2) 0.03(1) 1.0000 Uiso H3 0.2070 0.3276 0.0999 0.0570 1.0000 Uiso H4 0.1369 0.4167 0.1463 0.0697 1.0000 Uiso H5 -0.0313 0.3798 0.1543 0.0835 1.0000 Uiso H6 -0.1325 0.2558 0.1126 0.0800 1.0000 Uiso H7 -0.0641 0.1661 0.0646 0.0572 1.0000 Uiso H8 0.4335 -0.0108 0.1019 0.0369 1.0000 Uiso H9 0.2659 -0.0579 0.0220 0.0411 1.0000 Uiso H10 0.2300 -0.0745 0.0881 0.0411 1.0000 Uiso H11 0.3722 -0.1376 0.0426 0.0491 1.0000 Uiso H12 0.2583 -0.1823 0.0349 0.0491 1.0000 Uiso H13 0.3856 -0.2040 0.1349 0.0598 1.0000 Uiso H14 0.3084 -0.1677 0.1614 0.0598 1.0000 Uiso H15 0.4796 -0.1059 0.2395 0.0550 1.0000 Uiso H16 0.5123 -0.0888 0.1723 0.0550 1.0000 Uiso H17 0.4871 0.0181 0.2292 0.0443 1.0000 Uiso H18 0.3731 -0.0264 0.2216 0.0443 1.0000 Uiso H19 0.5290 0.1649 0.2236 0.0341 1.0000 Uiso H20 0.4683 0.2332 0.1074 0.0412 1.0000 Uiso H21 0.4443 0.2512 0.1801 0.0412 1.0000 Uiso H22 0.6235 0.2961 0.2482 0.0486 1.0000 Uiso H23 0.5980 0.3392 0.1846 0.0486 1.0000 Uiso H24 0.7513 0.3011 0.1954 0.0525 1.0000 Uiso H25 0.6650 0.2665 0.1171 0.0525 1.0000 Uiso H26 0.7332 0.1735 0.1584 0.0526 1.0000 Uiso H27 0.7104 0.1908 0.2316 0.0526 1.0000 Uiso H28 0.5819 0.0845 0.1561 0.0533 1.0000 Uiso H29 0.5548 0.1264 0.0915 0.0533 1.0000 Uiso H30 0.3241 0.0930 0.2440 0.0554 1.0000 Uiso H31 0.3804 0.2051 0.2591 0.0451 0.7362 Uiso H32 0.2767 0.2067 0.1986 0.0451 0.7362 Uiso H33 0.4148 0.1700 0.2751 0.0485 0.2639 Uiso H34 0.3612 0.0978 0.2964 0.0485 0.2639 Uiso H35 0.2572 0.2356 0.3095 0.0585 0.7362 Uiso H36 0.2897 0.1651 0.3326 0.0585 0.7362 Uiso H37 0.3160 0.1694 0.3617 0.0328 0.2639 Uiso H38 0.2711 0.2092 0.2986 0.0328 0.2639 Uiso H39 0.1082 0.1393 0.2988 0.0649 0.7362 Uiso H40 0.0998 0.1595 0.2223 0.0649 0.7362 Uiso H41 0.1280 0.1113 0.3151 0.0445 0.2639 Uiso H42 0.2085 0.0690 0.3021 0.0445 0.2639 Uiso H43 0.1636 0.0358 0.2670 0.0622 0.7362 Uiso H44 0.0558 0.0299 0.2064 0.0622 0.7362 Uiso H45 0.1006 0.1303 0.1903 0.0396 0.2639 Uiso H46 0.0469 0.0496 0.1962 0.0396 0.2639 Uiso H47 0.1802 0.0032 0.1539 0.0466 1.0000 Uiso H48 0.1399 0.0700 0.1278 0.0466 1.0000 Uiso H49 0.3132 0.0976 -0.1777 0.0407 1.0000 Uiso H50 0.1042 0.0251 -0.2164 0.0643 1.0000 Uiso H51 0.1935 0.0067 -0.1559 0.0643 1.0000 Uiso H52 0.2657 -0.0296 -0.2421 0.0748 1.0000 Uiso H53 0.1463 -0.0750 -0.2709 0.0748 1.0000 Uiso H54 0.1928 -0.0267 -0.3655 0.0700 1.0000 Uiso H55 0.1039 0.0042 -0.3499 0.0700 1.0000 Uiso H56 0.2284 0.1029 -0.3591 0.0734 1.0000 Uiso H57 0.3182 0.0843 -0.2992 0.0734 1.0000 Uiso H58 0.2771 0.1845 -0.2434 0.0619 1.0000 Uiso H59 0.1576 0.1395 -0.2721 0.0619 1.0000 Uiso H60 0.1115 0.2295 -0.0874 0.0428 1.0000 Uiso H61 0.0049 0.1054 -0.1978 0.0476 1.0000 Uiso H62 0.0250 0.1037 -0.1147 0.0476 1.0000 Uiso H63 -0.1401 0.1244 -0.1705 0.0648 1.0000 Uiso H64 -0.0669 0.1916 -0.1050 0.0648 1.0000 Uiso H65 -0.1435 0.2408 -0.2032 0.0664 1.0000 Uiso H66 -0.1053 0.1915 -0.2549 0.0664 1.0000 Uiso H67 0.0033 0.3106 -0.2213 0.0693 1.0000 Uiso H68 0.0255 0.3102 -0.1378 0.0693 1.0000 Uiso H69 0.1692 0.2914 -0.1667 0.0566 1.0000 Uiso H70 0.0957 0.2227 -0.2305 0.0566 1.0000 Uiso H71 0.3450 0.2791 -0.1257 0.0426 1.0000 Uiso H72 0.2741 0.3262 -0.0420 0.0496 1.0000 Uiso H73 0.3523 0.3000 0.0194 0.0496 1.0000 Uiso H74 0.4154 0.4071 -0.0581 0.0634 1.0000 Uiso H75 0.4257 0.4262 0.0248 0.0634 1.0000 Uiso H76 0.5880 0.4225 0.0136 0.0593 1.0000 Uiso H77 0.5520 0.3632 0.0565 0.0593 1.0000 Uiso H78 0.5369 0.3317 -0.0911 0.0636 1.0000 Uiso H79 0.6103 0.3055 -0.0270 0.0636 1.0000 Uiso H80 0.4591 0.2069 -0.1006 0.0450 1.0000 Uiso H81 0.4669 0.2228 -0.0180 0.0450 1.0000 Uiso H82 -0.0127 0.5185 0.2765 0.0403 1.0000 Uiso H83 -0.0447 0.5420 0.0670 0.0465 1.0000 Uiso H84 0.2468 0.5955 0.2240 0.0367 1.0000 Uiso H85 0.2079 0.5916 0.4970 0.0427 1.0000 Uiso H86 0.0711 0.3785 0.5043 0.0543 1.0000 Uiso H87 0.0961 0.4253 0.3131 0.0426 1.0000 Uiso H88 0.4100 0.6386 0.4559 0.0390 1.0000 Uiso H89 0.5790 0.5080 0.3949 0.0541 1.0000 Uiso H90 0.2706 0.4725 0.2722 0.0421 1.0000 Uiso H91 0.3481 0.7108 0.3611 0.0384 1.0000 Uiso H92 0.2027 0.8650 0.4118 0.0434 1.0000 Uiso H93 0.0770 0.6444 0.4025 0.0374 1.0000 Uiso H94 0.7509 0.2675 0.3893 0.0841 1.0000 Uiso H95 0.6178 0.3003 0.4202 0.1009 1.0000 Uiso H96 0.4793 0.2093 0.4250 0.1330 1.0000 Uiso H97 0.4803 0.0828 0.4048 0.1240 1.0000 Uiso H98 0.6228 0.0512 0.3765 0.0924 1.0000 Uiso H99 0.7549 0.1455 0.3674 0.1000 1.0000 Uiso H100 0.3620 0.1748 0.5071 0.0944 1.0000 Uiso H101 0.1967 0.2005 0.4732 0.0928 1.0000 Uiso H102 0.0432 0.1036 0.4450 0.0774 1.0000 Uiso H103 0.0548 -0.0155 0.4598 0.0781 1.0000 Uiso H104 0.2164 -0.0400 0.4972 0.0822 1.0000 Uiso H105 0.3695 0.0542 0.5195 0.0955 1.0000 Uiso H106 0.4429 0.5794 0.1826 0.1100 1.0000 Uiso H107 0.4373 0.6890 0.2503 0.1048 1.0000 Uiso H108 0.5896 0.7680 0.3413 0.1125 1.0000 Uiso H109 0.7483 0.7378 0.3657 0.1050 1.0000 Uiso H110 0.7575 0.6302 0.2980 0.1276 1.0000 Uiso H111 0.6039 0.5487 0.2066 0.1358 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 RE1 0.01954(9) 0.02282(9) 0.02764(9) 0.00736(7) 0.00701(7) 0.00659(7) P1 0.0207(6) 0.0263(6) 0.0279(6) 0.0053(5) 0.0073(5) 0.0060(5) P2 0.0233(6) 0.0264(6) 0.0292(6) 0.0088(5) 0.0073(5) 0.0058(5) F73 0.039(3) 0.070(4) 0.172(7) 0.049(4) -0.012(3) 0.016(3) F74 0.034(2) 0.059(3) 0.120(5) -0.013(3) 0.004(3) -0.004(2) F75 0.030(3) 0.32(1) 0.058(3) 0.009(5) 0.016(2) 0.021(4) F76 0.133(4) 0.102(3) 0.050(2) 0.000(2) 0.044(3) -0.059(3) F77 0.095(3) 0.130(4) 0.041(2) 0.044(2) 0.019(2) 0.019(3) F78 0.127(4) 0.131(4) 0.083(3) 0.046(3) 0.077(3) 0.067(3) F83 0.170(5) 0.084(3) 0.041(2) 0.017(2) 0.044(3) 0.059(3) F84 0.056(2) 0.216(5) 0.038(2) 0.017(3) 0.010(2) 0.067(3) F85 0.092(3) 0.121(4) 0.048(2) 0.017(2) 0.043(2) -0.014(3) F86 0.22(2) 0.070(8) 0.061(6) 0.013(5) 0.05(1) -0.07(1) F87 0.096(7) 0.054(5) 0.067(6) -0.009(5) -0.018(5) 0.000(5) F88 0.120(9) 0.036(5) 0.22(2) -0.012(8) 0.08(1) 0.011(5) F186 0.049(8) 0.066(9) 0.21(3) -0.02(1) 0.05(1) -0.012(6) F187 0.30(4) 0.037(7) 0.07(1) 0.010(6) 0.11(2) 0.00(1) F188 0.10(1) 0.027(6) 0.13(2) 0.028(7) 0.013(9) 0.022(7) F93 0.078(4) 0.214(8) 0.121(6) -0.126(6) -0.060(4) 0.096(5) F94 0.078(4) 0.141(6) 0.084(4) 0.052(4) -0.022(3) -0.073(4) F95 0.052(3) 0.077(3) 0.072(3) 0.034(3) -0.017(2) 0.011(2) F100 0.134(4) 0.048(2) 0.118(4) -0.017(2) 0.058(3) 0.020(3) F101 0.204(6) 0.082(3) 0.093(4) -0.014(3) 0.091(4) 0.027(3) F102 0.089(4) 0.217(6) 0.208(6) -0.151(5) -0.042(4) 0.104(4) F103 0.082(3) 0.057(3) 0.267(7) 0.052(3) 0.116(4) 0.021(2) F104 0.109(4) 0.057(2) 0.113(4) -0.014(2) 0.061(3) -0.033(2) F105 0.078(3) 0.137(4) 0.109(4) 0.088(3) 0.008(3) -0.022(3) F106 0.086(3) 0.174(5) 0.065(3) -0.006(3) 0.034(2) 0.070(3) F107 0.079(3) 0.105(3) 0.106(3) 0.067(3) 0.056(2) 0.065(2) F108 0.070(3) 0.057(2) 0.205(5) 0.036(3) 0.089(3) 0.025(2) O1 0.048(2) 0.069(3) 0.052(2) 0.020(2) 0.030(2) 0.038(2) O2 0.037(2) 0.026(2) 0.050(2) 0.009(2) 0.003(2) -0.004(2) O3 0.028(2) 0.032(2) 0.032(2) 0.009(1) 0.010(1) 0.011(1) N1 0.033(2) 0.041(2) 0.035(2) 0.018(2) 0.013(2) 0.019(2) N2 0.030(2) 0.028(2) 0.032(2) 0.009(2) 0.008(2) 0.007(2) C1 0.037(3) 0.024(2) 0.032(3) 0.005(2) 0.011(2) 0.009(2) C2 0.037(3) 0.031(3) 0.031(3) 0.003(2) 0.007(2) 0.017(2) C3 0.046(3) 0.038(3) 0.048(3) 0.002(3) 0.005(3) 0.012(3) C4 0.065(4) 0.032(3) 0.075(5) -0.016(3) -0.008(4) 0.014(3) C5 0.078(5) 0.062(4) 0.055(4) -0.009(3) 0.009(3) 0.048(4) C6 0.058(4) 0.068(4) 0.059(4) 0.002(3) 0.024(3) 0.034(3) C7 0.041(3) 0.040(3) 0.052(3) 0.006(2) 0.019(3) 0.019(2) C11 0.027(2) 0.030(2) 0.029(2) 0.007(2) 0.010(2) 0.008(2) C12 0.037(3) 0.023(2) 0.037(3) 0.007(2) 0.008(2) 0.006(2) C13 0.034(3) 0.034(3) 0.048(3) 0.006(2) 0.008(2) 0.009(2) C14 0.040(3) 0.037(3) 0.066(4) 0.028(3) 0.026(3) 0.019(2) C15 0.035(3) 0.049(3) 0.044(3) 0.025(3) 0.011(2) 0.015(2) C16 0.032(3) 0.043(3) 0.029(3) 0.012(2) 0.008(2) 0.008(2) C21 0.020(2) 0.032(2) 0.029(2) 0.003(2) 0.003(2) 0.000(2) C22 0.033(3) 0.034(3) 0.028(3) 0.004(2) 0.008(2) 0.004(2) C23 0.038(3) 0.032(3) 0.044(3) 0.004(2) 0.011(2) 0.001(2) C24 0.027(3) 0.040(3) 0.059(4) 0.005(3) 0.014(3) -0.005(2) C25 0.022(3) 0.046(3) 0.066(4) 0.005(3) 0.013(3) 0.001(2) C26 0.031(3) 0.037(3) 0.059(4) 0.003(3) 0.018(3) 0.010(2) C31 0.032(3) 0.055(3) 0.044(3) -0.013(3) 0.017(2) 0.004(3) C36 0.030(3) 0.038(3) 0.041(3) -0.002(2) 0.017(2) -0.003(2) C41 0.024(2) 0.043(3) 0.030(3) 0.003(2) 0.008(2) 0.009(2) C42 0.061(4) 0.040(3) 0.049(3) 0.000(3) 0.024(3) 0.007(3) C43 0.083(5) 0.050(4) 0.046(4) -0.000(3) 0.025(3) 0.018(3) C44 0.066(4) 0.064(4) 0.037(3) -0.003(3) 0.005(3) 0.025(3) C45 0.079(5) 0.075(4) 0.030(3) 0.010(3) 0.023(3) 0.023(4) C46 0.072(4) 0.048(3) 0.031(3) 0.011(2) 0.015(3) 0.014(3) C51 0.028(2) 0.034(3) 0.038(3) 0.012(2) 0.008(2) 0.011(2) C52 0.029(3) 0.041(3) 0.041(3) 0.020(2) 0.008(2) 0.009(2) C53 0.030(3) 0.065(4) 0.063(4) 0.031(3) 0.015(3) 0.017(3) C54 0.034(3) 0.062(4) 0.063(4) 0.028(3) 0.013(3) 0.024(3) C55 0.050(3) 0.050(3) 0.061(4) 0.028(3) 0.010(3) 0.025(3) C56 0.040(3) 0.038(3) 0.054(3) 0.023(3) 0.014(3) 0.013(2) C61 0.027(2) 0.033(3) 0.039(3) 0.017(2) 0.009(2) 0.001(2) C62 0.032(3) 0.033(3) 0.052(3) 0.004(2) 0.007(2) 0.006(2) C63 0.047(3) 0.036(3) 0.069(4) 0.013(3) 0.006(3) -0.000(3) C64 0.040(3) 0.038(3) 0.062(4) 0.014(3) 0.002(3) -0.012(3) C65 0.040(3) 0.052(3) 0.056(4) 0.026(3) 0.013(3) 0.000(3) C66 0.028(3) 0.039(3) 0.038(3) 0.008(2) 0.011(2) 0.001(2) C70 0.029(2) 0.022(2) 0.029(2) 0.004(2) 0.010(2) 0.004(2) C71 0.032(3) 0.030(2) 0.031(3) 0.007(2) 0.011(2) 0.011(2) C72 0.030(3) 0.035(3) 0.034(3) 0.001(2) 0.004(2) 0.008(2) C73 0.037(3) 0.056(4) 0.045(3) 0.007(3) 0.001(3) 0.013(3) C74 0.045(3) 0.042(3) 0.024(3) 0.002(2) 0.002(2) 0.015(2) C75 0.045(3) 0.027(2) 0.026(2) 0.001(2) 0.010(2) 0.008(2) C76 0.067(4) 0.056(4) 0.028(3) 0.009(3) 0.017(3) 0.005(3) C77 0.028(2) 0.029(2) 0.027(2) 0.001(2) 0.007(2) 0.004(2) C80 0.025(2) 0.035(3) 0.031(2) 0.011(2) 0.012(2) 0.014(2) C81 0.027(2) 0.042(3) 0.032(3) 0.010(2) 0.013(2) 0.011(2) C82 0.029(2) 0.049(3) 0.028(3) 0.018(2) 0.012(2) 0.019(2) C83 0.037(3) 0.059(4) 0.043(3) 0.020(3) 0.017(2) 0.020(3) C84 0.034(3) 0.045(3) 0.047(3) 0.026(3) 0.019(2) 0.013(2) C85 0.032(3) 0.034(3) 0.044(3) 0.013(2) 0.012(2) 0.008(2) C86 0.063(4) 0.043(3) 0.058(4) 0.017(3) 0.025(4) 0.010(3) C87 0.030(2) 0.038(3) 0.031(3) 0.012(2) 0.011(2) 0.012(2) C90 0.027(2) 0.029(2) 0.025(2) 0.007(2) 0.012(2) 0.007(2) C91 0.029(2) 0.029(2) 0.031(3) 0.008(2) 0.010(2) 0.008(2) C92 0.028(3) 0.036(3) 0.036(3) 0.004(2) 0.008(2) 0.005(2) C93 0.028(3) 0.052(4) 0.052(4) 0.009(3) -0.002(3) 0.010(3) C94 0.029(3) 0.046(3) 0.054(3) 0.014(3) 0.018(2) 0.018(2) C95 0.038(3) 0.041(3) 0.045(3) 0.002(2) 0.014(2) 0.014(2) C96 0.057(4) 0.062(4) 0.067(5) -0.011(3) 0.023(3) 0.024(3) C97 0.031(3) 0.036(3) 0.031(3) 0.004(2) 0.011(2) 0.009(2) C100 0.026(2) 0.029(2) 0.020(2) 0.006(2) 0.004(2) 0.008(2) C101 0.030(2) 0.042(3) 0.021(2) 0.007(2) 0.006(2) 0.012(2) C102 0.029(2) 0.030(3) 0.030(3) 0.004(2) 0.006(2) 0.003(2) C103 0.041(3) 0.035(3) 0.062(4) 0.012(3) 0.019(3) 0.006(2) C104 0.038(3) 0.029(3) 0.034(3) 0.006(2) 0.010(2) 0.009(2) C105 0.032(3) 0.035(3) 0.029(2) 0.007(2) 0.012(2) 0.014(2) C106 0.054(3) 0.036(3) 0.049(3) 0.015(3) 0.028(3) 0.019(3) C107 0.026(2) 0.036(3) 0.025(2) 0.009(2) 0.007(2) 0.007(2) C110 0.067(5) 0.094(6) 0.043(4) 0.005(4) 0.011(3) 0.014(4) C111 0.078(5) 0.095(6) 0.063(5) -0.017(4) 0.011(4) 0.031(5) C112 0.087(7) 0.126(9) 0.097(7) -0.025(6) 0.041(6) 0.005(6) C113 0.102(7) 0.124(9) 0.069(6) 0.005(6) 0.024(5) -0.037(7) C114 0.112(7) 0.080(6) 0.040(4) 0.012(4) -0.005(4) 0.030(5) C115 0.083(6) 0.099(6) 0.056(4) 0.011(4) 0.012(4) 0.045(5) C120 0.050(4) 0.100(6) 0.076(5) 0.029(5) 0.016(4) -0.008(4) C121 0.089(6) 0.052(4) 0.079(5) 0.018(4) 0.012(4) 0.004(4) C122 0.049(4) 0.064(4) 0.067(4) 0.003(3) 0.008(3) 0.011(3) C123 0.062(4) 0.059(4) 0.059(4) -0.001(3) 0.019(3) 0.002(3) C124 0.089(5) 0.054(4) 0.053(4) -0.003(3) 0.020(4) 0.026(4) C125 0.059(5) 0.101(6) 0.067(5) 0.007(4) 0.017(4) 0.027(4) C130 0.085(6) 0.095(6) 0.075(6) 0.033(5) 0.018(5) 0.005(5) C131 0.059(5) 0.101(6) 0.087(6) 0.043(5) 0.034(4) 0.018(4) C132 0.077(5) 0.095(6) 0.088(6) 0.033(5) 0.045(5) 0.017(5) C133 0.058(5) 0.102(6) 0.089(6) 0.043(5) 0.025(4) 0.021(4) C134 0.080(6) 0.109(7) 0.109(7) 0.062(6) 0.042(5) 0.042(5) C135 0.137(9) 0.093(7) 0.090(7) 0.044(5) 0.060(7) 0.041(6) B1 0.026(3) 0.028(3) 0.028(3) 0.005(2) 0.010(2) 0.007(2) _refine_ls_extinction_method 'None' 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 RE1 . P1 . 2.484(1) yes RE1 . P2 . 2.488(1) yes RE1 . O3 . 2.188(3) yes RE1 . N1 . 1.758(4) yes RE1 . N2 . 1.811(4) yes P1 . C11 . 1.842(5) yes P1 . C21 . 1.862(4) yes P1 . C31 . 1.857(5) yes P2 . C41 . 1.839(5) yes P2 . C51 . 1.851(5) yes P2 . C61 . 1.840(5) yes F73 . F174 . 0.70(3) yes F73 . F175 . 1.50(3) yes F73 . C73 . 1.320(7) yes F74 . F173 . 0.96(2) yes F74 . F174 . 1.55(3) yes F74 . C73 . 1.343(7) yes F75 . F173 . 1.29(2) yes F75 . F175 . 1.11(2) yes F75 . C73 . 1.292(8) yes F173 . C73 . 1.18(2) yes F174 . C73 . 1.24(3) yes F175 . C73 . 1.32(2) yes F76 . C76 . 1.309(6) yes F77 . C76 . 1.319(6) yes F78 . C76 . 1.327(7) yes F83 . C83 . 1.329(6) yes F84 . C83 . 1.311(6) yes F85 . C83 . 1.324(6) yes F86 . F186 . 1.13(2) yes F86 . F188 . 1.15(2) yes F86 . C86 . 1.26(1) yes F87 . F186 . 1.28(3) yes F87 . F187 . 1.18(3) yes F87 . C86 . 1.30(1) yes F88 . F187 . 1.15(3) yes F88 . F188 . 1.28(2) yes F88 . C86 . 1.31(1) yes F186 . C86 . 1.30(1) yes F187 . C86 . 1.34(1) yes F188 . C86 . 1.30(1) yes F93 . F194 . 0.81(2) yes F93 . F195 . 1.35(2) yes F93 . C93 . 1.290(8) yes F94 . F193 . 1.20(3) yes F94 . F195 . 1.20(2) yes F94 . C93 . 1.310(8) yes F95 . F193 . 0.99(3) yes F95 . F194 . 1.50(3) yes F95 . C93 . 1.327(7) yes F193 . C93 . 1.21(3) yes F194 . C93 . 1.21(3) yes F195 . C93 . 1.33(2) yes F100 . C96 . 1.319(8) yes F101 . C96 . 1.337(8) yes F102 . C96 . 1.275(7) yes F103 . C103 . 1.308(6) yes F104 . C103 . 1.314(6) yes F105 . C103 . 1.307(6) yes F106 . C106 . 1.329(6) yes F107 . C106 . 1.324(6) yes F108 . C106 . 1.308(6) yes O1 . N1 . 1.199(5) yes O2 . N2 . 1.204(5) yes O3 . C1 . 1.236(5) yes C1 . C2 . 1.445(6) yes C1 . H1 . 1.05(4) no C2 . C3 . 1.400(7) yes C2 . C7 . 1.382(7) yes C3 . C4 . 1.364(8) yes C3 . H3 . 0.960(6) no C4 . C5 . 1.393(9) yes C4 . H4 . 0.960(6) no C5 . C6 . 1.362(9) yes C5 . H5 . 0.960(5) no C6 . C7 . 1.374(7) yes C6 . H6 . 0.960(6) no C7 . H7 . 0.960(5) no C11 . C12 . 1.545(6) yes C11 . C16 . 1.543(6) yes C11 . H8 . 0.960(4) no C12 . C13 . 1.532(6) yes C12 . H9 . 0.960(5) no C12 . H10 . 0.960(5) no C13 . C14 . 1.525(7) yes C13 . H11 . 0.960(5) no C13 . H12 . 0.960(5) no C14 . C15 . 1.528(7) yes C14 . H13 . 0.960(5) no C14 . H14 . 0.960(5) no C15 . C16 . 1.519(7) yes C15 . H15 . 0.960(5) no C15 . H16 . 0.960(5) no C16 . H17 . 0.960(5) no C16 . H18 . 0.960(5) no C21 . C22 . 1.526(6) yes C21 . C26 . 1.537(6) yes C21 . H19 . 0.960(4) no C22 . C23 . 1.536(6) yes C22 . H20 . 0.960(5) no C22 . H21 . 0.960(5) no C23 . C24 . 1.519(7) yes C23 . H22 . 0.960(5) no C23 . H23 . 0.960(5) no C24 . C25 . 1.506(7) yes C24 . H24 . 0.960(5) no C24 . H25 . 0.960(6) no C25 . C26 . 1.532(7) yes C25 . H26 . 0.960(5) no C25 . H27 . 0.960(6) no C26 . H28 . 0.960(5) no C26 . H29 . 0.960(6) no C31 . C32 . 1.478(8) yes C31 . C320 . 1.34(2) yes C31 . C36 . 1.532(7) yes C31 . H30 . 0.960(6) no C32 . C320 . 1.28(2) yes C32 . C33 . 1.52(1) yes C32 . C330 . 1.67(2) yes C32 . H31 . 0.960(6) no C32 . H32 . 0.960(6) no C320 . C330 . 1.55(2) yes C320 . H30 . 0.80(2) no C320 . H33 . 0.96(2) no C320 . H34 . 0.96(2) no C33 . C330 . 0.67(2) yes C33 . C34 . 1.53(1) yes C33 . C340 . 1.61(2) yes C33 . H35 . 0.960(8) no C33 . H36 . 0.960(9) no C33 . H38 . 0.457(8) no C330 . C340 . 1.53(2) yes C330 . H36 . 0.42(2) no C330 . H37 . 0.96(2) no C330 . H38 . 0.96(2) no C34 . C340 . 0.97(2) yes C34 . C35 . 1.52(1) yes C34 . C350 . 1.23(2) yes C34 . H39 . 0.960(8) no C34 . H40 . 0.960(8) no C34 . H41 . 1.275(8) no C34 . H45 . 1.282(8) no C340 . C35 . 1.24(2) yes C340 . C350 . 1.47(3) yes C340 . H39 . 1.26(2) no C340 . H41 . 0.96(2) no C340 . H42 . 0.96(2) no C340 . H43 . 1.28(2) no C35 . C350 . 0.75(2) yes C35 . C36 . 1.538(9) yes C35 . H43 . 0.960(9) no C35 . H44 . 0.960(8) no C35 . H46 . 1.083(8) no C350 . C36 . 1.53(2) yes C350 . H44 . 1.17(2) no C350 . H45 . 0.96(2) no C350 . H46 . 0.96(2) no C36 . H47 . 0.960(5) no C36 . H48 . 0.960(5) no C41 . C42 . 1.529(7) yes C41 . C46 . 1.533(7) yes C41 . H49 . 0.960(5) no C42 . C43 . 1.527(8) yes C42 . H50 . 0.960(6) no C42 . H51 . 0.960(6) no C43 . C44 . 1.537(8) yes C43 . H52 . 0.960(7) no C43 . H53 . 0.960(6) no C44 . C45 . 1.519(9) yes C44 . H54 . 0.960(6) no C44 . H55 . 0.960(6) no C45 . C46 . 1.534(8) yes C45 . H56 . 0.960(6) no C45 . H57 . 0.960(7) no C46 . H58 . 0.960(6) no C46 . H59 . 0.960(6) no C51 . C52 . 1.522(6) yes C51 . C56 . 1.540(6) yes C51 . H60 . 0.960(5) no C52 . C53 . 1.531(7) yes C52 . H61 . 0.960(5) no C52 . H62 . 0.960(5) no C53 . C54 . 1.526(7) yes C53 . H63 . 0.960(6) no C53 . H64 . 0.960(6) no C54 . C55 . 1.493(8) yes C54 . H65 . 0.960(5) no C54 . H66 . 0.960(6) no C55 . C56 . 1.528(7) yes C55 . H67 . 0.960(5) no C55 . H68 . 0.960(6) no C56 . H69 . 0.960(5) no C56 . H70 . 0.960(6) no C61 . C62 . 1.548(7) yes C61 . C66 . 1.538(6) yes C61 . H71 . 0.960(5) no C62 . C63 . 1.534(7) yes C62 . H72 . 0.960(5) no C62 . H73 . 0.960(5) no C63 . C64 . 1.518(8) yes C63 . H74 . 0.960(6) no C63 . H75 . 0.960(6) no C64 . C65 . 1.515(9) yes C64 . H76 . 0.960(5) no C64 . H77 . 0.960(6) no C65 . C66 . 1.534(7) yes C65 . H78 . 0.960(5) no C65 . H79 . 0.960(6) no C66 . H80 . 0.960(5) no C66 . H81 . 0.960(5) no C70 . C71 . 1.402(6) yes C70 . C77 . 1.405(6) yes C70 . B1 . 1.643(7) yes C71 . C72 . 1.401(6) yes C71 . H82 . 0.960(5) no C72 . C73 . 1.508(7) yes C72 . C74 . 1.386(7) yes C74 . C75 . 1.382(7) yes C74 . H83 . 0.960(5) no C75 . C76 . 1.496(7) yes C75 . C77 . 1.388(6) yes C77 . H84 . 0.960(4) no C80 . C81 . 1.415(6) yes C80 . C87 . 1.394(6) yes C80 . B1 . 1.635(6) yes C81 . C82 . 1.396(6) yes C81 . H85 . 0.960(5) no C82 . C83 . 1.491(7) yes C82 . C84 . 1.381(7) yes C84 . C85 . 1.380(7) yes C84 . H86 . 0.960(5) no C85 . C86 . 1.493(7) yes C85 . C87 . 1.388(6) yes C87 . H87 . 0.960(5) no C90 . C91 . 1.405(6) yes C90 . C97 . 1.396(6) yes C90 . B1 . 1.643(6) yes C91 . C92 . 1.381(6) yes C91 . H88 . 0.960(5) no C92 . C93 . 1.510(7) yes C92 . C94 . 1.374(7) yes C94 . C95 . 1.385(7) yes C94 . H89 . 0.960(5) no C95 . C96 . 1.482(7) yes C95 . C97 . 1.387(7) yes C97 . H90 . 0.960(5) no C100 . C101 . 1.403(6) yes C100 . C107 . 1.401(6) yes C100 . B1 . 1.630(6) yes C101 . C102 . 1.379(6) yes C101 . H91 . 0.960(5) no C102 . C103 . 1.494(7) yes C102 . C104 . 1.392(7) yes C104 . C105 . 1.387(6) yes C104 . H92 . 0.960(5) no C105 . C106 . 1.499(7) yes C105 . C107 . 1.387(6) yes C107 . H93 . 0.960(4) no C110 . C111 . 1.35(1) yes C110 . C115 . 1.34(1) yes C110 . H94 . 0.960(7) no C111 . C112 . 1.34(1) yes C111 . H95 . 0.960(8) no C112 . C113 . 1.39(1) yes C112 . H96 . 0.960(9) no C113 . C114 . 1.41(1) yes C113 . H97 . 0.960(8) no C114 . C115 . 1.35(1) yes C114 . H98 . 0.960(8) no C115 . H99 . 0.960(8) no C120 . C121 . 1.39(1) yes C120 . C125 . 1.37(1) yes C120 . H100 . 0.960(7) no C121 . C122 . 1.367(9) yes C121 . H101 . 0.960(7) no C122 . C123 . 1.369(9) yes C122 . H102 . 0.960(6) no C123 . C124 . 1.354(9) yes C123 . H103 . 0.960(6) no C124 . C125 . 1.36(1) yes C124 . H104 . 0.960(7) no C125 . H105 . 0.960(7) no C130 . C131 . 1.36(1) yes C130 . C135 . 1.39(1) yes C130 . H106 . 0.960(8) no C131 . C132 . 1.37(1) yes C131 . H107 . 0.960(8) no C132 . C133 . 1.37(1) yes C132 . H108 . 0.960(8) no C133 . C134 . 1.35(1) yes C133 . H109 . 0.960(8) no C134 . C135 . 1.39(1) yes C134 . H110 . 0.960(8) no C135 . H111 . 0.960(9) no H35 . H38 . 0.61 no H36 . H37 . 0.56 no H39 . H41 . 0.72 no H40 . H45 . 0.78 no H42 . H43 . 0.83 no H44 . H46 . 0.47 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 P1 . RE1 . P2 . 158.40(4) yes P1 . RE1 . O3 . 89.76(8) yes P2 . RE1 . O3 . 85.00(8) yes P1 . RE1 . N1 . 88.5(1) yes P2 . RE1 . N1 . 89.2(1) yes O3 . RE1 . N1 . 159.5(1) yes P1 . RE1 . N2 . 100.6(1) yes P2 . RE1 . N2 . 100.5(1) yes O3 . RE1 . N2 . 91.6(1) yes N1 . RE1 . N2 . 108.8(2) yes RE1 . P1 . C11 . 110.0(1) yes RE1 . P1 . C21 . 110.7(1) yes C11 . P1 . C21 . 104.7(2) yes RE1 . P1 . C31 . 117.3(2) yes C11 . P1 . C31 . 108.2(2) yes C21 . P1 . C31 . 105.0(2) yes RE1 . P2 . C41 . 109.3(2) yes RE1 . P2 . C51 . 114.4(2) yes C41 . P2 . C51 . 112.2(2) yes RE1 . P2 . C61 . 110.7(2) yes C41 . P2 . C61 . 106.0(2) yes C51 . P2 . C61 . 103.8(2) yes F174 . F73 . F175 . 121.2(33) yes F174 . F73 . C73 . 68.2(30) yes F175 . F73 . C73 . 55.4(9) yes F173 . F74 . F174 . 102.4(18) yes F173 . F74 . C73 . 58.8(14) yes F174 . F74 . C73 . 50.2(12) yes F173 . F75 . F175 . 118.3(18) yes F173 . F75 . C73 . 54.2(10) yes F175 . F75 . C73 . 66.3(13) yes F74 . F173 . F75 . 134.5(22) yes F74 . F173 . C73 . 76.8(16) yes F75 . F173 . C73 . 62.8(12) yes F73 . F174 . F74 . 131.8(41) yes F73 . F174 . C73 . 80.5(32) yes F74 . F174 . C73 . 56.0(14) yes F73 . F175 . F75 . 109.5(19) yes F73 . F175 . C73 . 55.4(10) yes F75 . F175 . C73 . 63.6(12) yes F186 . F86 . F188 . 126.3(18) yes F186 . F86 . C86 . 65.4(10) yes F188 . F86 . C86 . 65.1(9) yes F186 . F87 . F187 . 117.9(14) yes F186 . F87 . C86 . 60.4(8) yes F187 . F87 . C86 . 65.5(11) yes F187 . F88 . F188 . 119.2(19) yes F187 . F88 . C86 . 65.7(12) yes F188 . F88 . C86 . 60.5(9) yes F86 . F186 . F87 . 117.4(17) yes F86 . F186 . C86 . 62.4(9) yes F87 . F186 . C86 . 60.5(10) yes F87 . F187 . F88 . 121.7(17) yes F87 . F187 . C86 . 61.5(10) yes F88 . F187 . C86 . 62.8(10) yes F86 . F188 . F88 . 116.3(14) yes F86 . F188 . C86 . 61.5(8) yes F88 . F188 . C86 . 61.0(8) yes F194 . F93 . F195 . 124.9(24) yes F194 . F93 . C93 . 66.1(19) yes F195 . F93 . C93 . 60.4(10) yes F193 . F94 . F195 . 114.8(17) yes F193 . F94 . C93 . 57.5(13) yes F195 . F94 . C93 . 63.7(10) yes F193 . F95 . F194 . 102.7(18) yes F193 . F95 . C93 . 61.0(15) yes F194 . F95 . C93 . 50.4(9) yes F94 . F193 . F95 . 137.4(26) yes F94 . F193 . C93 . 65.7(15) yes F95 . F193 . C93 . 73.3(18) yes F93 . F194 . F95 . 125.6(28) yes F93 . F194 . C93 . 76.3(21) yes F95 . F194 . C93 . 57.4(12) yes F93 . F195 . F94 . 111.6(16) yes F93 . F195 . C93 . 57.6(9) yes F94 . F195 . C93 . 62.1(11) yes RE1 . O3 . C1 . 126.1(3) yes RE1 . N1 . O1 . 175.9(4) yes RE1 . N2 . O2 . 150.9(3) yes O3 . C1 . C2 . 124.6(4) yes O3 . C1 . H1 . 113.1(23) no C2 . C1 . H1 . 122.3(23) no C1 . C2 . C3 . 121.3(5) yes C1 . C2 . C7 . 118.8(4) yes C3 . C2 . C7 . 119.9(5) yes C2 . C3 . C4 . 119.1(5) yes C2 . C3 . H3 . 120.4(5) no C4 . C3 . H3 . 120.4(6) no C3 . C4 . C5 . 119.9(5) yes C3 . C4 . H4 . 120.0(7) no C5 . C4 . H4 . 120.0(6) no C4 . C5 . C6 . 121.3(5) yes C4 . C5 . H5 . 119.4(7) no C6 . C5 . H5 . 119.4(7) no C5 . C6 . C7 . 119.1(6) yes C5 . C6 . H6 . 120.5(6) no C7 . C6 . H6 . 120.5(6) no C2 . C7 . C6 . 120.6(5) yes C2 . C7 . H7 . 119.7(5) no C6 . C7 . H7 . 119.7(5) no P1 . C11 . C12 . 115.7(3) yes P1 . C11 . C16 . 113.4(3) yes C12 . C11 . C16 . 111.1(4) yes P1 . C11 . H8 . 115.3(3) no C12 . C11 . H8 . 98.4(4) no C16 . C11 . H8 . 101.3(4) no C11 . C12 . C13 . 110.4(4) yes C11 . C12 . H9 . 109.2(4) no C13 . C12 . H9 . 109.2(4) no C11 . C12 . H10 . 109.2(4) no C13 . C12 . H10 . 109.2(4) no H9 . C12 . H10 . 109.5(5) no C12 . C13 . C14 . 112.0(4) yes C12 . C13 . H11 . 108.8(4) no C14 . C13 . H11 . 108.8(4) no C12 . C13 . H12 . 108.8(4) no C14 . C13 . H12 . 108.8(5) no H11 . C13 . H12 . 109.5(5) no C13 . C14 . C15 . 110.7(4) yes C13 . C14 . H13 . 109.2(5) no C15 . C14 . H13 . 109.2(5) no C13 . C14 . H14 . 109.2(5) no C15 . C14 . H14 . 109.2(5) no H13 . C14 . H14 . 109.5(5) no C14 . C15 . C16 . 111.3(4) yes C14 . C15 . H15 . 109.0(4) no C16 . C15 . H15 . 109.0(5) no C14 . C15 . H16 . 109.0(5) no C16 . C15 . H16 . 109.0(4) no H15 . C15 . H16 . 109.5(5) no C11 . C16 . C15 . 111.0(4) yes C11 . C16 . H17 . 109.1(4) no C15 . C16 . H17 . 109.1(4) no C11 . C16 . H18 . 109.1(4) no C15 . C16 . H18 . 109.1(4) no H17 . C16 . H18 . 109.5(5) no P1 . C21 . C22 . 110.4(3) yes P1 . C21 . C26 . 113.4(3) yes C22 . C21 . C26 . 110.1(4) yes P1 . C21 . H19 . 118.4(4) no C22 . C21 . H19 . 103.3(4) no C26 . C21 . H19 . 100.4(4) no C21 . C22 . C23 . 111.5(4) yes C21 . C22 . H20 . 109.0(4) no C23 . C22 . H20 . 109.0(4) no C21 . C22 . H21 . 109.0(4) no C23 . C22 . H21 . 109.0(4) no H20 . C22 . H21 . 109.5(5) no C22 . C23 . C24 . 111.5(4) yes C22 . C23 . H22 . 109.0(4) no C24 . C23 . H22 . 109.0(5) no C22 . C23 . H23 . 109.0(5) no C24 . C23 . H23 . 109.0(5) no H22 . C23 . H23 . 109.5(5) no C23 . C24 . C25 . 110.8(4) yes C23 . C24 . H24 . 109.1(5) no C25 . C24 . H24 . 109.1(5) no C23 . C24 . H25 . 109.1(5) no C25 . C24 . H25 . 109.1(5) no H24 . C24 . H25 . 109.5(5) no C24 . C25 . C26 . 112.5(4) yes C24 . C25 . H26 . 108.7(5) no C26 . C25 . H26 . 108.7(5) no C24 . C25 . H27 . 108.7(5) no C26 . C25 . H27 . 108.7(5) no H26 . C25 . H27 . 109.5(5) no C21 . C26 . C25 . 111.4(4) yes C21 . C26 . H28 . 109.0(5) no C25 . C26 . H28 . 109.0(5) no C21 . C26 . H29 . 109.0(4) no C25 . C26 . H29 . 109.0(5) no H28 . C26 . H29 . 109.5(5) no P1 . C31 . C32 . 119.6(4) yes P1 . C31 . C320 . 122.4(9) yes C32 . C31 . C320 . 53.7(8) yes P1 . C31 . C36 . 112.0(3) yes C32 . C31 . C36 . 112.8(5) yes C320 . C31 . C36 . 122.6(9) yes P1 . C31 . H30 . 118.1(4) no C32 . C31 . H30 . 88.4(4) no C320 . C31 . H30 . 36.2(8) no C36 . C31 . H30 . 102.8(5) no C31 . C32 . C320 . 57.6(9) yes C31 . C32 . C33 . 114.6(6) yes C320 . C32 . C33 . 85.5(10) yes C31 . C32 . C330 . 100.0(8) yes C320 . C32 . C330 . 61.8(11) yes C33 . C32 . C330 . 23.8(6) yes C31 . C32 . H31 . 108.2(6) no C320 . C32 . H31 . 72.1(9) no C33 . C32 . H31 . 108.2(6) no C330 . C32 . H31 . 97.1(8) no C31 . C32 . H32 . 108.2(6) no C320 . C32 . H32 . 164.2(11) no C33 . C32 . H32 . 108.2(6) no C330 . C32 . H32 . 131.9(9) no H31 . C32 . H32 . 109.5(6) no C31 . C320 . C32 . 68.6(10) yes C31 . C320 . C330 . 113.1(14) yes C32 . C320 . C330 . 71.6(12) yes C31 . C320 . H30 . 45.1(10) no C32 . C320 . H30 . 111.4(18) no C330 . C320 . H30 . 115.0(19) no C31 . C320 . H33 . 111.7(16) no C32 . C320 . H33 . 85.6(14) no C330 . C320 . H33 . 116.3(17) no H30 . C320 . H33 . 128.7(22) no C31 . C320 . H34 . 111.7(16) no C32 . C320 . H34 . 162.5(20) no C330 . C320 . H34 . 93.2(15) no H30 . C320 . H34 . 66.6(14) no H33 . C320 . H34 . 109.5(18) no C32 . C33 . C330 . 90.5(18) yes C32 . C33 . C34 . 111.7(6) yes C330 . C33 . C34 . 106.5(18) yes C32 . C33 . C340 . 113.2(8) yes C330 . C33 . C340 . 70.5(18) yes C34 . C33 . C340 . 35.9(7) yes C32 . C33 . H35 . 108.9(7) no C330 . C33 . H35 . 128.8(20) no C34 . C33 . H35 . 108.9(7) no C340 . C33 . H35 . 133.3(10) no C32 . C33 . H36 . 108.9(7) no C330 . C33 . H36 . 22.0(15) no C34 . C33 . H36 . 108.9(7) no C340 . C33 . H36 . 75.0(8) no H35 . C33 . H36 . 109.5(8) no C32 . C33 . H38 . 84.6(10) no C330 . C33 . H38 . 114.6(23) no C34 . C33 . H38 . 135.7(14) no C340 . C33 . H38 . 161.8(14) no H35 . C33 . H38 . 29.5(7) no H36 . C33 . H38 . 103.4(13) no C32 . C330 . C320 . 46.6(9) yes C32 . C330 . C33 . 65.7(17) yes C320 . C330 . C33 . 112.1(22) yes C32 . C330 . C340 . 109.9(13) yes C320 . C330 . C340 . 111.0(14) yes C33 . C330 . C340 . 84.8(20) yes C32 . C330 . H36 . 150.4(28) no C320 . C330 . H36 . 120.3(32) no C33 . C330 . H36 . 120.8(38) no C340 . C330 . H36 . 99.6(26) no C32 . C330 . H37 . 139.9(15) no C320 . C330 . H37 . 109.1(17) no C33 . C330 . H37 . 127.6(25) no C340 . C330 . H37 . 109.1(15) no H36 . C330 . H37 . 12.0(14) no C32 . C330 . H38 . 65.8(10) no C320 . C330 . H38 . 109.1(15) no C33 . C330 . H38 . 25.7(11) no C340 . C330 . H38 . 109.1(17) no H36 . C330 . H38 . 107.0(30) no H37 . C330 . H38 . 109.5(17) no C33 . C34 . C340 . 77.0(12) yes C33 . C34 . C35 . 110.0(7) yes C340 . C34 . C35 . 54.4(12) yes C33 . C34 . C350 . 116.6(11) yes C340 . C34 . C350 . 82.9(16) yes C35 . C34 . C350 . 29.4(9) yes C33 . C34 . H39 . 109.3(7) no C340 . C34 . H39 . 81.7(13) no C35 . C34 . H39 . 109.3(7) no C350 . C34 . H39 . 126.3(12) no C33 . C34 . H40 . 109.3(7) no C340 . C34 . H40 . 163.4(15) no C35 . C34 . H40 . 109.3(7) no C350 . C34 . H40 . 80.5(11) no H39 . C34 . H40 . 109.5(8) no C33 . C34 . H41 . 100.9(6) no C340 . C34 . H41 . 48.3(11) no C35 . C34 . H41 . 82.8(6) no C350 . C34 . H41 . 108.7(11) no H39 . C34 . H41 . 33.7(3) no C33 . C34 . H45 . 111.2(6) no C340 . C34 . H45 . 126.2(14) no C35 . C34 . H45 . 74.2(5) no C350 . C34 . H45 . 44.8(10) no H39 . C34 . H45 . 134.8(8) no H40 . C34 . H41 . 140.2(8) no H40 . C34 . H45 . 37.4(3) no H41 . C34 . H45 . 145.2(7) no C33 . C340 . C330 . 24.6(7) yes C33 . C340 . C34 . 67.1(12) yes C330 . C340 . C34 . 91.7(16) yes C33 . C340 . C35 . 121.5(14) yes C330 . C340 . C35 . 125.5(16) yes C34 . C340 . C35 . 86.1(15) yes C33 . C340 . C350 . 99.1(13) yes C330 . C340 . C350 . 114.1(15) yes C34 . C340 . C350 . 56.1(13) yes C35 . C340 . C350 . 30.7(8) yes C33 . C340 . H39 . 90.3(11) no C330 . C340 . H39 . 108.5(14) no C34 . C340 . H39 . 48.7(10) no C35 . C340 . H39 . 110.0(15) no C350 . C340 . H39 . 91.2(14) no C33 . C340 . H41 . 112.0(15) no C330 . C340 . H41 . 118.9(17) no C34 . C340 . H41 . 82.6(16) no C35 . C340 . H41 . 114.7(17) no C350 . C340 . H41 . 112.0(17) no C33 . C340 . H42 . 112.0(15) no C330 . C340 . H42 . 87.9(15) no C34 . C340 . H42 . 166.5(23) no C35 . C340 . H42 . 83.3(14) no C350 . C340 . H42 . 112.0(17) no C33 . C340 . H43 . 137.0(14) no C330 . C340 . H43 . 119.3(15) no C34 . C340 . H43 . 130.4(18) no C35 . C340 . H43 . 44.7(8) no C350 . C340 . H43 . 75.3(12) no H39 . C340 . H41 . 34.2(6) no H39 . C340 . H42 . 143.6(18) no H41 . C340 . H42 . 109.5(18) no H39 . C340 . H43 . 131.9(15) no H41 . C340 . H43 . 109.4(16) no H42 . C340 . H43 . 40.7(7) no C34 . C35 . C340 . 39.6(9) yes C34 . C35 . C350 . 53.4(16) yes C340 . C35 . C350 . 92.1(19) yes C34 . C35 . C36 . 110.9(6) yes C340 . C35 . C36 . 120.7(10) yes C350 . C35 . C36 . 75.4(16) yes C34 . C35 . H43 . 109.1(7) no C340 . C35 . H43 . 69.8(10) no C350 . C35 . H43 . 161.2(19) no C36 . C35 . H43 . 109.1(7) no C34 . C35 . H44 . 109.1(7) no C340 . C35 . H44 . 127.6(11) no C350 . C35 . H44 . 85.2(17) no C36 . C35 . H44 . 109.1(7) no H43 . C35 . H44 . 109.5(8) no C34 . C35 . H46 . 89.6(7) no C340 . C35 . H46 . 120.2(11) no C350 . C35 . H46 . 59.9(15) no C36 . C35 . H46 . 102.9(6) no H43 . C35 . H46 . 133.2(8) no H44 . C35 . H46 . 25.5(2) no C34 . C350 . C340 . 40.9(9) yes C34 . C350 . C35 . 97.2(20) yes C340 . C350 . C35 . 57.3(16) yes C34 . C350 . C36 . 131.1(14) yes C340 . C350 . C36 . 107.1(14) yes C35 . C350 . C36 . 76.2(16) yes C34 . C350 . H44 . 117.1(16) no C340 . C350 . H44 . 96.3(15) no C35 . C350 . H44 . 54.9(14) no C36 . C350 . H44 . 98.7(12) no C34 . C350 . H45 . 70.3(12) no C340 . C350 . H45 . 110.0(17) no C35 . C350 . H45 . 167.3(26) no C36 . C350 . H45 . 110.0(15) no H44 . C350 . H45 . 132.1(18) no C34 . C350 . H46 . 115.6(17) no C340 . C350 . H46 . 110.0(17) no C35 . C350 . H46 . 77.4(18) no C36 . C350 . H46 . 110.0(15) no H44 . C350 . H46 . 22.7(5) no H45 . C350 . H46 . 109.5(18) no C31 . C36 . C35 . 112.9(5) yes C31 . C36 . C350 . 112.0(8) yes C35 . C36 . C350 . 28.4(7) yes C31 . C36 . H47 . 108.6(5) no C35 . C36 . H47 . 108.6(5) no C350 . C36 . H47 . 130.6(8) no C31 . C36 . H48 . 108.6(5) no C35 . C36 . H48 . 108.6(5) no C350 . C36 . H48 . 82.9(8) no H47 . C36 . H48 . 109.5(5) no P2 . C41 . C42 . 114.1(3) yes P2 . C41 . C46 . 115.6(4) yes C42 . C41 . C46 . 110.6(4) yes P2 . C41 . H49 . 115.1(4) no C42 . C41 . H49 . 100.6(4) no C46 . C41 . H49 . 98.9(4) no C41 . C42 . C43 . 112.1(5) yes C41 . C42 . H50 . 108.8(5) no C43 . C42 . H50 . 108.8(5) no C41 . C42 . H51 . 108.8(5) no C43 . C42 . H51 . 108.8(5) no H50 . C42 . H51 . 109.5(6) no C42 . C43 . C44 . 110.6(5) yes C42 . C43 . H52 . 109.2(5) no C44 . C43 . H52 . 109.2(6) no C42 . C43 . H53 . 109.2(6) no C44 . C43 . H53 . 109.2(6) no H52 . C43 . H53 . 109.5(6) no C43 . C44 . C45 . 111.5(5) yes C43 . C44 . H54 . 109.0(6) no C45 . C44 . H54 . 109.0(6) no C43 . C44 . H55 . 109.0(6) no C45 . C44 . H55 . 109.0(6) no H54 . C44 . H55 . 109.5(5) no C44 . C45 . C46 . 111.1(5) yes C44 . C45 . H56 . 109.1(6) no C46 . C45 . H56 . 109.1(6) no C44 . C45 . H57 . 109.1(6) no C46 . C45 . H57 . 109.1(5) no H56 . C45 . H57 . 109.5(6) no C41 . C46 . C45 . 112.0(5) yes C41 . C46 . H58 . 108.8(5) no C45 . C46 . H58 . 108.8(5) no C41 . C46 . H59 . 108.8(5) no C45 . C46 . H59 . 108.8(5) no H58 . C46 . H59 . 109.5(6) no P2 . C51 . C52 . 114.3(3) yes P2 . C51 . C56 . 116.5(3) yes C52 . C51 . C56 . 110.0(4) yes P2 . C51 . H60 . 114.7(4) no C52 . C51 . H60 . 100.4(4) no C56 . C51 . H60 . 98.7(4) no C51 . C52 . C53 . 110.9(4) yes C51 . C52 . H61 . 109.1(4) no C53 . C52 . H61 . 109.1(4) no C51 . C52 . H62 . 109.1(4) no C53 . C52 . H62 . 109.1(5) no H61 . C52 . H62 . 109.5(5) no C52 . C53 . C54 . 110.9(4) yes C52 . C53 . H63 . 109.1(5) no C54 . C53 . H63 . 109.1(5) no C52 . C53 . H64 . 109.1(5) no C54 . C53 . H64 . 109.1(5) no H63 . C53 . H64 . 109.5(5) no C53 . C54 . C55 . 111.3(4) yes C53 . C54 . H65 . 109.0(5) no C55 . C54 . H65 . 109.0(5) no C53 . C54 . H66 . 109.0(5) no C55 . C54 . H66 . 109.0(5) no H65 . C54 . H66 . 109.5(5) no C54 . C55 . C56 . 112.5(5) yes C54 . C55 . H67 . 108.7(5) no C56 . C55 . H67 . 108.7(5) no C54 . C55 . H68 . 108.7(6) no C56 . C55 . H68 . 108.7(5) no H67 . C55 . H68 . 109.5(5) no C51 . C56 . C55 . 109.5(4) yes C51 . C56 . H69 . 109.5(5) no C55 . C56 . H69 . 109.5(5) no C51 . C56 . H70 . 109.5(4) no C55 . C56 . H70 . 109.5(5) no H69 . C56 . H70 . 109.5(5) no P2 . C61 . C62 . 111.9(3) yes P2 . C61 . C66 . 112.2(3) yes C62 . C61 . C66 . 109.5(4) yes P2 . C61 . H71 . 116.7(4) no C62 . C61 . H71 . 103.3(4) no C66 . C61 . H71 . 102.4(4) no C61 . C62 . C63 . 110.5(5) yes C61 . C62 . H72 . 109.2(4) no C63 . C62 . H72 . 109.2(5) no C61 . C62 . H73 . 109.2(4) no C63 . C62 . H73 . 109.2(5) no H72 . C62 . H73 . 109.5(5) no C62 . C63 . C64 . 111.5(5) yes C62 . C63 . H74 . 109.0(5) no C64 . C63 . H74 . 109.0(6) no C62 . C63 . H75 . 109.0(6) no C64 . C63 . H75 . 109.0(5) no H74 . C63 . H75 . 109.5(6) no C63 . C64 . C65 . 111.5(5) yes C63 . C64 . H76 . 109.0(5) no C65 . C64 . H76 . 109.0(6) no C63 . C64 . H77 . 109.0(6) no C65 . C64 . H77 . 109.0(5) no H76 . C64 . H77 . 109.5(5) no C64 . C65 . C66 . 112.1(5) yes C64 . C65 . H78 . 108.8(5) no C66 . C65 . H78 . 108.8(5) no C64 . C65 . H79 . 108.8(5) no C66 . C65 . H79 . 108.8(5) no H78 . C65 . H79 . 109.5(6) no C61 . C66 . C65 . 112.0(4) yes C61 . C66 . H80 . 108.8(4) no C65 . C66 . H80 . 108.8(5) no C61 . C66 . H81 . 108.8(4) no C65 . C66 . H81 . 108.8(4) no H80 . C66 . H81 . 109.5(5) no C71 . C70 . C77 . 116.2(4) yes C71 . C70 . B1 . 122.6(4) yes C77 . C70 . B1 . 120.6(4) yes C70 . C71 . C72 . 121.4(4) yes C70 . C71 . H82 . 119.3(4) no C72 . C71 . H82 . 119.3(4) no C71 . C72 . C73 . 119.5(5) yes C71 . C72 . C74 . 121.1(4) yes C73 . C72 . C74 . 119.4(5) yes F73 . C73 . F74 . 103.0(6) yes F73 . C73 . F75 . 110.0(7) yes F74 . C73 . F75 . 104.8(7) yes F73 . C73 . F173 . 130.0(12) yes F74 . C73 . F173 . 44.4(12) yes F75 . C73 . F173 . 63.0(12) yes F73 . C73 . F174 . 31.3(13) yes F74 . C73 . F174 . 73.8(14) yes F75 . C73 . F174 . 128.7(16) yes F173 . C73 . F174 . 111.2(19) yes F73 . C73 . F175 . 69.3(11) yes F74 . C73 . F175 . 142.0(11) yes F75 . C73 . F175 . 50.1(10) yes F173 . C73 . F175 . 111.2(16) yes F174 . C73 . F175 . 99.3(17) yes F73 . C73 . C72 . 112.4(5) yes F74 . C73 . C72 . 111.4(5) yes F75 . C73 . C72 . 114.3(5) yes F173 . C73 . C72 . 114.9(12) yes F174 . C73 . C72 . 113.4(16) yes F175 . C73 . C72 . 105.6(11) yes C72 . C74 . C75 . 118.1(4) yes C72 . C74 . H83 . 120.9(5) no C75 . C74 . H83 . 120.9(5) no C74 . C75 . C76 . 120.4(5) yes C74 . C75 . C77 . 121.1(4) yes C76 . C75 . C77 . 118.5(5) yes F76 . C76 . F77 . 107.9(5) yes F76 . C76 . F78 . 105.5(6) yes F77 . C76 . F78 . 103.8(5) yes F76 . C76 . C75 . 113.1(5) yes F77 . C76 . C75 . 113.8(5) yes F78 . C76 . C75 . 112.0(5) yes C70 . C77 . C75 . 122.1(4) yes C70 . C77 . H84 . 119.0(4) no C75 . C77 . H84 . 119.0(5) no C81 . C80 . C87 . 115.5(4) yes C81 . C80 . B1 . 122.6(4) yes C87 . C80 . B1 . 121.5(4) yes C80 . C81 . C82 . 121.5(4) yes C80 . C81 . H85 . 119.3(4) no C82 . C81 . H85 . 119.3(5) no C81 . C82 . C83 . 119.0(5) yes C81 . C82 . C84 . 121.0(4) yes C83 . C82 . C84 . 119.9(4) yes F83 . C83 . F84 . 105.0(5) yes F83 . C83 . F85 . 103.6(5) yes F84 . C83 . F85 . 106.3(5) yes F83 . C83 . C82 . 113.8(4) yes F84 . C83 . C82 . 113.5(4) yes F85 . C83 . C82 . 113.7(5) yes C82 . C84 . C85 . 118.7(4) yes C82 . C84 . H86 . 120.7(5) no C85 . C84 . H86 . 120.7(5) no C84 . C85 . C86 . 119.8(5) yes C84 . C85 . C87 . 120.4(5) yes C86 . C85 . C87 . 119.7(5) yes F86 . C86 . F87 . 107.0(10) yes F86 . C86 . F88 . 106.9(11) yes F87 . C86 . F88 . 102.8(10) yes F86 . C86 . F186 . 52.2(10) yes F87 . C86 . F186 . 59.2(13) yes F88 . C86 . F186 . 134.1(10) yes F86 . C86 . F187 . 129.2(9) yes F87 . C86 . F187 . 53.0(14) yes F88 . C86 . F187 . 51.6(12) yes F186 . C86 . F187 . 106.0(15) yes F86 . C86 . F188 . 53.4(9) yes F87 . C86 . F188 . 135.7(8) yes F88 . C86 . F188 . 58.5(9) yes F186 . C86 . F188 . 103.0(12) yes F187 . C86 . F188 . 104.9(14) yes F86 . C86 . C85 . 115.6(7) yes F87 . C86 . C85 . 111.9(6) yes F88 . C86 . C85 . 111.7(6) yes F186 . C86 . C85 . 114.1(8) yes F187 . C86 . C85 . 115.2(8) yes F188 . C86 . C85 . 112.4(8) yes C80 . C87 . C85 . 123.0(4) yes C80 . C87 . H87 . 118.5(4) no C85 . C87 . H87 . 118.5(5) no C91 . C90 . C97 . 115.2(4) yes C91 . C90 . B1 . 122.4(4) yes C97 . C90 . B1 . 121.8(4) yes C90 . C91 . C92 . 122.0(4) yes C90 . C91 . H88 . 119.0(4) no C92 . C91 . H88 . 119.0(4) no C91 . C92 . C93 . 119.7(5) yes C91 . C92 . C94 . 121.7(4) yes C93 . C92 . C94 . 118.6(5) yes F93 . C93 . F94 . 108.7(7) yes F93 . C93 . F95 . 105.1(7) yes F94 . C93 . F95 . 101.8(6) yes F93 . C93 . F193 . 124.2(13) yes F94 . C93 . F193 . 56.8(14) yes F95 . C93 . F193 . 45.7(14) yes F93 . C93 . F194 . 37.6(11) yes F94 . C93 . F194 . 133.1(13) yes F95 . C93 . F194 . 72.2(12) yes F193 . C93 . F194 . 108.8(18) yes F93 . C93 . F195 . 62.0(10) yes F94 . C93 . F195 . 54.3(10) yes F95 . C93 . F195 . 138.1(10) yes F193 . C93 . F195 . 105.8(17) yes F194 . C93 . F195 . 98.7(15) yes F93 . C93 . C92 . 114.8(5) yes F94 . C93 . C92 . 112.2(5) yes F95 . C93 . C92 . 113.2(5) yes F193 . C93 . C92 . 120.4(13) yes F194 . C93 . C92 . 112.6(13) yes F195 . C93 . C92 . 108.1(10) yes C92 . C94 . C95 . 117.8(4) yes C92 . C94 . H89 . 121.1(5) no C95 . C94 . H89 . 121.1(5) no C94 . C95 . C96 . 119.9(5) yes C94 . C95 . C97 . 120.7(5) yes C96 . C95 . C97 . 119.4(5) yes F100 . C96 . F101 . 99.9(6) yes F100 . C96 . F102 . 105.6(7) yes F101 . C96 . F102 . 108.1(7) yes F100 . C96 . C95 . 113.0(5) yes F101 . C96 . C95 . 113.3(6) yes F102 . C96 . C95 . 115.6(6) yes C90 . C97 . C95 . 122.7(4) yes C90 . C97 . H90 . 118.7(4) no C95 . C97 . H90 . 118.7(5) no C101 . C100 . C107 . 116.0(4) yes C101 . C100 . B1 . 122.1(4) yes C107 . C100 . B1 . 121.0(4) yes C100 . C101 . C102 . 122.7(4) yes C100 . C101 . H91 . 118.7(5) no C102 . C101 . H91 . 118.7(5) no C101 . C102 . C103 . 121.6(4) yes C101 . C102 . C104 . 120.5(4) yes C103 . C102 . C104 . 117.8(4) yes F103 . C103 . F104 . 105.4(5) yes F103 . C103 . F105 . 105.6(6) yes F104 . C103 . F105 . 103.2(5) yes F103 . C103 . C102 . 114.3(4) yes F104 . C103 . C102 . 114.2(5) yes F105 . C103 . C102 . 113.0(5) yes C102 . C104 . C105 . 117.8(4) yes C102 . C104 . H92 . 121.1(5) no C105 . C104 . H92 . 121.1(5) no C104 . C105 . C106 . 117.5(4) yes C104 . C105 . C107 . 121.6(4) yes C106 . C105 . C107 . 120.9(4) yes F106 . C106 . F107 . 102.6(5) yes F106 . C106 . F108 . 105.7(5) yes F107 . C106 . F108 . 106.3(5) yes F106 . C106 . C105 . 113.0(5) yes F107 . C106 . C105 . 113.9(4) yes F108 . C106 . C105 . 114.3(4) yes C100 . C107 . C105 . 121.4(4) yes C100 . C107 . H93 . 119.3(4) no C105 . C107 . H93 . 119.3(4) no C111 . C110 . C115 . 122.0(8) yes C111 . C110 . H94 . 119.0(9) no C115 . C110 . H94 . 119.0(8) no C110 . C111 . C112 . 120.2(8) yes C110 . C111 . H95 . 119.9(9) no C112 . C111 . H95 . 119.9(9) no C111 . C112 . C113 . 119.6(9) yes C111 . C112 . H96 . 120.2(12) no C113 . C112 . H96 . 120.2(12) no C112 . C113 . C114 . 119.1(8) yes C112 . C113 . H97 . 120.5(13) no C114 . C113 . H97 . 120.5(13) no C113 . C114 . C115 . 118.9(8) yes C113 . C114 . H98 . 120.5(11) no C115 . C114 . H98 . 120.5(11) no C110 . C115 . C114 . 120.2(8) yes C110 . C115 . H99 . 119.9(10) no C114 . C115 . H99 . 119.9(9) no C121 . C120 . C125 . 118.9(7) yes C121 . C120 . H100 . 120.5(9) no C125 . C120 . H100 . 120.5(9) no C120 . C121 . C122 . 119.9(7) yes C120 . C121 . H101 . 120.1(8) no C122 . C121 . H101 . 120.1(8) no C121 . C122 . C123 . 119.6(7) yes C121 . C122 . H102 . 120.2(7) no C123 . C122 . H102 . 120.2(7) no C122 . C123 . C124 . 121.0(6) yes C122 . C123 . H103 . 119.5(7) no C124 . C123 . H103 . 119.5(7) no C123 . C124 . C125 . 119.9(7) yes C123 . C124 . H104 . 120.1(8) no C125 . C124 . H104 . 120.1(8) no C120 . C125 . C124 . 120.7(7) yes C120 . C125 . H105 . 119.6(8) no C124 . C125 . H105 . 119.6(9) no C131 . C130 . C135 . 119.5(8) yes C131 . C130 . H106 . 120.2(10) no C135 . C130 . H106 . 120.2(11) no C130 . C131 . C132 . 120.3(8) yes C130 . C131 . H107 . 119.9(9) no C132 . C131 . H107 . 119.9(9) no C131 . C132 . C133 . 120.4(8) yes C131 . C132 . H108 . 119.8(9) no C133 . C132 . H108 . 119.8(9) no C132 . C133 . C134 . 120.4(8) yes C132 . C133 . H109 . 119.8(10) no C134 . C133 . H109 . 119.8(9) no C133 . C134 . C135 . 119.8(8) yes C133 . C134 . H110 . 120.1(10) no C135 . C134 . H110 . 120.1(11) no C130 . C135 . C134 . 119.6(9) yes C130 . C135 . H111 . 120.2(11) no C134 . C135 . H111 . 120.2(11) no C70 . B1 . C80 . 111.7(4) yes C70 . B1 . C90 . 112.1(4) yes C80 . B1 . C90 . 103.0(4) yes C70 . B1 . C100 . 102.2(3) yes C80 . B1 . C100 . 114.3(4) yes C90 . B1 . C100 . 113.9(4) yes C31 . H30 . C320 . 98.8(14) no C33 . H35 . H38 . 21.8(5) no C33 . H36 . C330 . 37.1(27) no C33 . H36 . H37 . 151.1(5) no C330 . H36 . H37 . 159.0(24) no C330 . H37 . H36 . 9.0(10) no C33 . H38 . C330 . 39.7(14) no C33 . H38 . H35 . 128.7(10) no C330 . H38 . H35 . 140.8(10) no C34 . H39 . C340 . 49.6(9) no C34 . H39 . H41 . 98.1(5) no C340 . H39 . H41 . 49.0(8) no C34 . H40 . H45 . 94.3(5) no C34 . H41 . C340 . 49.2(11) no C34 . H41 . H39 . 48.2(4) no C340 . H41 . H39 . 96.9(11) no C340 . H42 . H43 . 90.7(11) no C340 . H43 . C35 . 65.5(9) no C340 . H43 . H42 . 48.6(8) no C35 . H43 . H42 . 110.5(5) no C35 . H44 . C350 . 39.9(9) no C35 . H44 . H46 . 92.2(5) no C350 . H44 . H46 . 52.6(10) no C34 . H45 . C350 . 64.9(11) no C34 . H45 . H40 . 48.3(4) no C350 . H45 . H40 . 110.4(11) no C35 . H46 . C350 . 42.7(11) no C35 . H46 . H44 . 62.4(5) no C350 . H46 . H44 . 104.7(12) no #=END data_V+ _audit_creation_date 98-03-16 _audit_creation_method CRYSTALS # AL8 P4 97-11-14 -90deg 50kV 35mA Mo #======================================================================= _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ' Siemens P3 ' _diffrn_refln_scan_mode omega _diffrn_refln_scan_width 1.2 _diffrn_measurement_method ; omega scan, variable scan speed from 2 to 29deg/min ; _computing_data_collection 'Siemens P3/PC Diffractometer Program' _computing_cell_refinement 'Siemens P3/PC Diffractometer Program' _computing_data_reduction ; SHELXTL PLUS Package (Siemens 1994) and CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 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 ; PLATON (Spek, 1995) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' #======================================================================= # NOW THE GOODIES TO BE ENTERED BY HAND #======================================================================= _chemical_melting_point ? _refine_ls_matrix_type full _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ; Depending on the disordering the hydrogen atoms positions were either calculated once and refined as rigid group together with the neighbouring carbon atom or the hydrogens were calculated after every cycle. ; #*********************************************************************** _chemical_name_systematic ; # IUPAC name, in full ? ; _cell_length_a 14.256(2) _cell_angle_alpha 97.22(1) _cell_length_b 16.859(2) _cell_angle_beta 93.87(1) _cell_length_c 17.771(2) _cell_angle_gamma 96.11(1) _cell_volume 4198.9(8) _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' 'B ' 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International_Tables_Vol_IV_Table_2.2B' 'F ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 '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' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International_Tables_Vol_IV_Table_2.2B' 'Re ' -1.5980 7.2320 28.7621 1.6719 15.7189 9.0923 14.5564 0.3505 5.4417 52.0861 10.4720 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C68 H97 B1 F24 N4 O4 P4 ' _chemical_formula_moiety ' C36 H85 N4 O4 P4 Re2 1+, C32 H12 B1 F24 1-' _chemical_compound_source ; ? ; _chemical_formula_weight 1997.61 _cell_measurement_reflns_used 43 _cell_measurement_theta_min 10.9 _cell_measurement_theta_max 13.9 _cell_measurement_temperature 183(5) _cell_formula_units_Z 2.00 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' orange ' _exptl_crystal_size_min 0.10 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.58 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1992 _exptl_absorpt_coefficient_mu 3.09 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '6 reflections with \c > 80 \%' _exptl_absorpt_correction_T_min 0.326 _exptl_absorpt_correction_T_max 0.394 _diffrn_standards_interval_count 147 _diffrn_standards_number 3 _diffrn_standards_decay_% 9.40 _diffrn_ambient_temperature 183(5) _diffrn_reflns_number 15368 _reflns_number_total 14579 _diffrn_reflns_av_R_equivalents 0.02 _reflns_number_observed 10254 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min -20 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _reflns_observed_criterion >1.00s(I) _reflns_special_details ; 148 reflections were rejected due to a strongly asymmetric peak profile or large differences between left and right background (Program XDISK, SHELXTL PLUS Package, Siemens 1994) ; _refine_diff_density_min -3.58 _refine_diff_density_max 7.68 _refine_ls_number_reflns 10254 _refine_ls_number_parameters 962 _refine_ls_R_factor_obs 0.1104 _refine_ls_wR_factor_obs 0.0813 _refine_ls_goodness_of_fit_obs 1.1395 _refine_ls_shift/esd_max 0.001166 _refine_ls_structure_factor_coef F _refine_special_details ; Several isopropyl groups are disordered. A corresponding model was introduced whereever large displacement factors occured. But at several sites the not disordered model with large displacement factors proved to refine much better. ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type RE1 1.01463(4) 0.19707(3) -0.37600(3) 0.0368 1.0000 Uani RE2 0.90058(5) 0.14577(4) -0.13215(4) 0.0576 1.0000 Uani P1 0.8753(3) 0.2389(2) -0.4457(2) 0.0412 1.0000 Uani P2 1.1678(3) 0.1993(2) -0.3014(2) 0.0339 1.0000 Uani P3 0.9226(4) 0.2661(3) -0.0371(3) 0.0723 1.0000 Uani P4 0.7901(4) 0.0256(3) -0.1746(3) 0.0705 1.0000 Uani O1 1.1254(9) 0.2435(9) -0.5019(7) 0.0797 1.0000 Uani O2 0.9774(9) 0.0236(7) -0.4241(7) 0.0681 1.0000 Uani O3 0.9362(7) 0.2224(6) -0.2750(5) 0.0482 1.0000 Uani O5 1.043(1) 0.0547(8) -0.0632(7) 0.0781 1.0000 Uani N1 1.0819(9) 0.2310(9) -0.4505(8) 0.0590 1.0000 Uani N2 0.9820(9) 0.0911(7) -0.3924(7) 0.0478 1.0000 Uani N3 0.9214(9) 0.1899(8) -0.2169(7) 0.0539 1.0000 Uani N5 0.981(1) 0.0912(9) -0.0861(8) 0.0648 1.0000 Uani C11 0.880(1) 0.2197(9) -0.5489(8) 0.0537 1.0000 Uani C12 0.911(1) 0.138(1) -0.5780(9) 0.0606 1.0000 Uani C13 0.796(2) 0.238(1) -0.5982(9) 0.0729 1.0000 Uani C14 0.878(2) 0.351(1) -0.433(2) 0.025(8) 0.57(9) Uiso C114 0.852(5) 0.343(2) -0.414(3) 0.04(1) 0.43(9) Uiso C15 0.864(2) 0.377(1) -0.344(1) 0.0811 1.0000 Uani C16 0.967(3) 0.393(2) -0.463(3) 0.06(1) 0.57(9) Uiso C116 0.948(3) 0.396(2) -0.440(3) 0.04(1) 0.43(9) Uiso C17 0.759(1) 0.194(1) -0.422(1) 0.0695 1.0000 Uani C18 0.672(1) 0.235(1) -0.438(2) 0.1031 1.0000 Uani C19 0.743(1) 0.105(1) -0.452(1) 0.0746 1.0000 Uani C21 1.217(1) 0.3033(8) -0.2650(9) 0.0458 1.0000 Uani C22 1.252(1) 0.3538(9) -0.328(1) 0.0544 1.0000 Uani C23 1.148(1) 0.346(1) -0.216(1) 0.0675 1.0000 Uani C24 1.256(1) 0.1589(9) -0.3650(9) 0.0465 1.0000 Uani C25 1.353(1) 0.156(1) -0.324(1) 0.0649 1.0000 Uani C26 1.219(1) 0.079(1) -0.4135(9) 0.0576 1.0000 Uani C27 1.163(1) 0.1464(9) -0.2155(7) 0.0439 1.0000 Uani C28 1.248(1) 0.167(1) -0.1550(9) 0.0672 1.0000 Uani C29 1.143(1) 0.0571(9) -0.2396(9) 0.0514 1.0000 Uani C31 1.046(2) 0.313(1) -0.022(1) 0.0832 1.0000 Uani C32 1.061(2) 0.393(2) 0.035(1) 0.1080 1.0000 Uani C33 1.120(2) 0.260(2) 0.002(2) 0.1131 1.0000 Uani C34 0.854(2) 0.349(1) -0.067(2) 0.1101 1.0000 Uani C35 0.931(4) 0.399(3) -0.129(2) 0.07(2) 0.50(9) Uiso C135 0.878(6) 0.376(4) -0.128(3) 0.10(2) 0.50(9) Uiso C36 0.754(2) 0.316(2) -0.089(3) 0.2394 1.0000 Uani C37 0.888(2) 0.252(2) 0.059(1) 0.1305 1.0000 Uani C38 0.926(2) 0.184(2) 0.090(1) 0.1276 1.0000 Uani C39 0.793(3) 0.271(3) 0.078(3) 0.2646 1.0000 Uani C41 0.782(2) -0.038(1) -0.094(2) 0.1191 1.0000 Uani C42 0.738(2) -0.123(2) -0.115(2) 0.1744 1.0000 Uani C43 0.737(3) 0.001(2) -0.026(2) 0.1758 1.0000 Uani C44 0.673(2) 0.045(1) -0.205(2) 0.1150 1.0000 Uani C45 0.668(2) 0.111(2) -0.248(2) 0.1155 1.0000 Uani C46 0.609(3) -0.034(3) -0.236(2) 0.11(2) 0.57(4) Uiso C146 0.600(5) 0.075(4) -0.142(4) 0.13(3) 0.43(4) Uiso C47 0.832(2) -0.039(3) -0.255(2) 0.2140 1.0000 Uani C48 0.918(2) -0.072(2) -0.232(2) 0.10(1) 0.83(5) Uiso C148 0.898(5) -0.065(4) -0.285(4) 0.02(2) 0.17(5) Uiso C49 0.804(6) -0.037(3) -0.326(2) 0.3390 1.0000 Uani F51 0.753(1) 0.1093(8) 0.214(1) 0.1365 1.0000 Uani F52 0.644(1) 0.0760(8) 0.2655(8) 0.1343 1.0000 Uani F53 0.645(1) 0.0165(6) 0.1596(8) 0.1366 1.0000 Uani F54 0.451(1) 0.1106(6) -0.0399(5) 0.1021 1.0000 Uani F55 0.522(1) 0.2224(8) -0.0573(6) 0.1357 1.0000 Uani F56 0.392(1) 0.2190(9) -0.0158(8) 0.1274 1.0000 Uani F61 0.1757(8) 0.4090(7) 0.270(1) 0.1259 1.0000 Uani F62 0.1621(9) 0.300(1) 0.2020(8) 0.1496 1.0000 Uani F63 0.1194(9) 0.307(1) 0.311(1) 0.1504 1.0000 Uani F64 0.328(1) 0.172(1) 0.464(1) 0.1822 1.0000 Uani F65 0.430(1) 0.266(1) 0.5142(8) 0.1483 1.0000 Uani F66 0.465(1) 0.1701(9) 0.4425(8) 0.1231 1.0000 Uani F71 0.4849(9) 0.6726(7) 0.3177(7) 0.0986 1.0000 Uani F72 0.3575(8) 0.6269(6) 0.2504(9) 0.1103 1.0000 Uani F73 0.454(1) 0.7151(6) 0.2121(7) 0.1010 1.0000 Uani F74 0.623(1) 0.492(1) -0.0133(8) 0.1889 1.0000 Uani F75 0.734(1) 0.539(2) 0.0527(8) 0.2701 1.0000 Uani F76 0.648(2) 0.607(1) 0.018(2) 0.2792 1.0000 Uani F81 0.9168(8) 0.3458(9) 0.263(1) 0.1440 1.0000 Uani F82 0.932(1) 0.469(1) 0.256(1) 0.1993 1.0000 Uani F83 0.9772(9) 0.423(1) 0.353(1) 0.1432 1.0000 Uani F84 0.788(1) 0.5467(9) 0.5364(7) 0.1360 1.0000 Uani F85 0.672(1) 0.4655(8) 0.5471(6) 0.1169 1.0000 Uani F86 0.648(1) 0.5672(8) 0.5000(7) 0.1413 1.0000 Uani C50 0.5623(8) 0.2859(7) 0.1881(6) 0.0262 1.0000 Uani C51 0.6086(9) 0.2229(8) 0.2125(7) 0.0309 1.0000 Uani C52 0.6085(9) 0.1499(7) 0.1681(8) 0.0339 1.0000 Uani C53 0.566(1) 0.1362(8) 0.0950(8) 0.0469 1.0000 Uani C54 0.520(1) 0.1975(8) 0.0668(7) 0.0386 1.0000 Uani C55 0.5159(9) 0.2698(8) 0.1144(7) 0.0315 1.0000 Uani C60 0.4556(9) 0.3400(8) 0.2884(8) 0.0373 1.0000 Uani C61 0.363(1) 0.3502(9) 0.2642(9) 0.0539 1.0000 Uani C62 0.284(1) 0.3202(9) 0.2994(9) 0.0487 1.0000 Uani C63 0.295(1) 0.278(1) 0.3628(9) 0.0575 1.0000 Uani C64 0.387(1) 0.265(1) 0.3845(9) 0.0519 1.0000 Uani C65 0.4639(9) 0.2970(9) 0.3500(8) 0.0421 1.0000 Uani C70 0.5388(8) 0.4477(7) 0.2037(8) 0.0341 1.0000 Uani C71 0.497(1) 0.5114(8) 0.2351(8) 0.0446 1.0000 Uani C72 0.499(1) 0.583(1) 0.206(1) 0.0562 1.0000 Uani C73 0.547(1) 0.5948(8) 0.144(1) 0.0538 1.0000 Uani C74 0.596(1) 0.5325(9) 0.1092(8) 0.0436 1.0000 Uani C75 0.5901(9) 0.4602(8) 0.1394(8) 0.0403 1.0000 Uani C80 0.6411(9) 0.3966(8) 0.3068(7) 0.0325 1.0000 Uani C81 0.731(1) 0.3916(8) 0.2826(8) 0.0468 1.0000 Uani C82 0.813(1) 0.4240(9) 0.3269(9) 0.0492 1.0000 Uani C83 0.801(1) 0.4647(8) 0.3998(8) 0.041(3) 1.0000 Uiso C84 0.717(1) 0.4675(8) 0.4240(7) 0.0328 1.0000 Uani C85 0.636(1) 0.4360(8) 0.3800(7) 0.0359 1.0000 Uani C152 0.663(1) 0.087(1) 0.196(1) 0.0629 1.0000 Uani C154 0.473(2) 0.183(1) -0.0121(9) 0.0788 1.0000 Uani C162 0.188(1) 0.336(1) 0.266(1) 0.0603 1.0000 Uani C164 0.398(1) 0.222(2) 0.452(1) 0.0874 1.0000 Uani C172 0.448(1) 0.6500(9) 0.245(1) 0.0656 1.0000 Uani C174 0.648(2) 0.537(2) 0.044(1) 0.0983 1.0000 Uani C182 0.908(1) 0.417(1) 0.297(1) 0.0771 1.0000 Uani C184 0.709(2) 0.514(1) 0.499(1) 0.0705 1.0000 Uani B1 0.547(1) 0.3655(9) 0.2446(9) 0.0329 1.0000 Uani H1 0.7963 0.1573 -0.0934 0.0741 1.0000 Uiso H2 0.9271 0.2552 -0.5686 0.0671 1.0000 Uiso H3 0.9121 0.1325 -0.6323 0.0769 1.0000 Uiso H4 0.9735 0.1340 -0.5555 0.0769 1.0000 Uiso H5 0.8675 0.0957 -0.5644 0.0769 1.0000 Uiso H6 0.8068 0.2253 -0.6509 0.0845 1.0000 Uiso H7 0.7878 0.2936 -0.5873 0.0845 1.0000 Uiso H8 0.7401 0.2053 -0.5875 0.0845 1.0000 Uiso H9 0.833(2) 0.377(1) -0.461(2) 0.0358 0.57(9) Uiso H10 0.8645 0.4340 -0.3345 0.1006 1.0000 Uiso H11 0.9144 0.3602 -0.3136 0.1006 1.0000 Uiso H12 0.8044 0.3509 -0.3322 0.1006 1.0000 Uiso H13 0.965(3) 0.451(2) -0.455(3) 0.0715 0.57(9) Uiso H14 0.969(3) 0.376(2) -0.516(3) 0.0715 0.57(9) Uiso H15 1.023(3) 0.381(2) -0.436(3) 0.0715 0.57(9) Uiso H16 0.786(5) 0.352(2) -0.419(3) 0.0526 0.43(9) Uiso H17 0.945(3) 0.452(2) -0.426(3) 0.0425 0.43(9) Uiso H18 0.951(3) 0.385(2) -0.494(3) 0.0425 0.43(9) Uiso H19 1.003(3) 0.381(2) -0.414(3) 0.0425 0.43(9) Uiso H20 0.7479 0.1965 -0.3688 0.0783 1.0000 Uiso H21 0.6177 0.2051 -0.4225 0.1110 1.0000 Uiso H22 0.6638 0.2385 -0.4916 0.1110 1.0000 Uiso H23 0.6804 0.2886 -0.4104 0.1110 1.0000 Uiso H24 0.6822 0.0825 -0.4398 0.0905 1.0000 Uiso H25 0.7447 0.0985 -0.5068 0.0905 1.0000 Uiso H26 0.7916 0.0781 -0.4303 0.0905 1.0000 Uiso H27 1.2739 0.3108 -0.2312 0.0550 1.0000 Uiso H28 1.2766 0.4072 -0.3055 0.0666 1.0000 Uiso H29 1.3002 0.3285 -0.3538 0.0666 1.0000 Uiso H30 1.1993 0.3566 -0.3644 0.0666 1.0000 Uiso H31 1.1753 0.3997 -0.1972 0.0812 1.0000 Uiso H32 1.1363 0.3168 -0.1733 0.0812 1.0000 Uiso H33 1.0898 0.3466 -0.2455 0.0812 1.0000 Uiso H34 1.2773 0.1889 -0.4045 0.0629 1.0000 Uiso H35 1.3948 0.1349 -0.3603 0.0885 1.0000 Uiso H36 1.3793 0.2095 -0.3023 0.0885 1.0000 Uiso H37 1.3472 0.1222 -0.2850 0.0885 1.0000 Uiso H38 1.2669 0.0612 -0.4448 0.0755 1.0000 Uiso H39 1.1641 0.0861 -0.4453 0.0755 1.0000 Uiso H40 1.2019 0.0393 -0.3809 0.0755 1.0000 Uiso H41 1.1141 0.1571 -0.1819 0.0552 1.0000 Uiso H42 1.2375 0.1367 -0.1136 0.0856 1.0000 Uiso H43 1.3044 0.1542 -0.1775 0.0856 1.0000 Uiso H44 1.2539 0.2237 -0.1364 0.0856 1.0000 Uiso H45 1.1407 0.0300 -0.1952 0.0711 1.0000 Uiso H46 1.1932 0.0394 -0.2689 0.0711 1.0000 Uiso H47 1.0841 0.0450 -0.2699 0.0711 1.0000 Uiso H48 1.0709 0.3266 -0.0684 0.0971 1.0000 Uiso H49 1.1263 0.4147 0.0407 0.1347 1.0000 Uiso H50 1.0234 0.4319 0.0166 0.1347 1.0000 Uiso H51 1.0411 0.3824 0.0841 0.1347 1.0000 Uiso H52 1.1811 0.2900 0.0083 0.1418 1.0000 Uiso H53 1.1189 0.2141 -0.0362 0.1418 1.0000 Uiso H54 1.1047 0.2417 0.0495 0.1418 1.0000 Uiso H55 0.8277 0.3890 -0.0336 0.1328 1.0000 Uiso H56 0.900(4) 0.443(3) -0.146(2) 0.1040 0.50(9) Uiso H57 0.991(4) 0.420(3) -0.102(2) 0.1040 0.50(9) Uiso H58 0.941(4) 0.362(3) -0.172(2) 0.1040 0.50(9) Uiso H59 0.7190 0.3581 -0.1041 0.2583 1.0000 Uiso H60 0.7512 0.2738 -0.1310 0.2583 1.0000 Uiso H61 0.7264 0.2951 -0.0467 0.2583 1.0000 Uiso H62 0.840(6) 0.419(4) -0.137(3) 0.1085 0.50(9) Uiso H63 0.944(6) 0.396(4) -0.127(3) 0.1085 0.50(9) Uiso H64 0.862(6) 0.332(4) -0.167(3) 0.1085 0.50(9) Uiso H65 0.9088 0.2861 0.1063 0.1288 1.0000 Uiso H66 0.9059 0.1803 0.1397 0.1338 1.0000 Uiso H67 0.9944 0.1926 0.0929 0.1338 1.0000 Uiso H68 0.9044 0.1352 0.0569 0.1338 1.0000 Uiso H69 0.7841 0.2613 0.1296 0.3736 1.0000 Uiso H70 0.7883 0.3266 0.0741 0.3736 1.0000 Uiso H71 0.7463 0.2377 0.0440 0.3736 1.0000 Uiso H72 0.8394 -0.0508 -0.0695 0.1293 1.0000 Uiso H73 0.7375 -0.1496 -0.0699 0.2063 1.0000 Uiso H74 0.7746 -0.1505 -0.1511 0.2063 1.0000 Uiso H75 0.6746 -0.1239 -0.1364 0.2063 1.0000 Uiso H76 0.7345 -0.0338 0.0124 0.1992 1.0000 Uiso H77 0.7735 0.0513 -0.0064 0.1992 1.0000 Uiso H78 0.6736 0.0107 -0.0419 0.1992 1.0000 Uiso H79 0.634(2) 0.072(1) -0.170(2) 0.1326 0.57(4) Uiso H80 0.6025 0.1165 -0.2617 0.1354 1.0000 Uiso H81 0.6994 0.1004 -0.2939 0.1354 1.0000 Uiso H82 0.6975 0.1596 -0.2187 0.1354 1.0000 Uiso H83 0.547(3) -0.023(3) -0.252(2) 0.1407 0.57(4) Uiso H84 0.636(3) -0.062(3) -0.278(2) 0.1407 0.57(4) Uiso H85 0.604(3) -0.068(3) -0.196(2) 0.1407 0.57(4) Uiso H86 0.648(2) -0.003(1) -0.237(2) 0.1326 0.43(4) Uiso H87 0.541(5) 0.083(4) -0.168(4) 0.1679 0.43(4) Uiso H88 0.627(5) 0.125(4) -0.112(4) 0.1679 0.43(4) Uiso H89 0.589(5) 0.035(4) -0.109(4) 0.1679 0.43(4) Uiso H90 0.8107 -0.0810 -0.2961 0.2344 1.0000 Uiso H91 0.938(2) -0.105(2) -0.274(2) 0.1259 0.83(5) Uiso H92 0.967(2) -0.028(2) -0.214(2) 0.1259 0.83(5) Uiso H93 0.907(2) -0.104(2) -0.191(2) 0.1259 0.83(5) Uiso H94 0.8337 -0.0745 -0.3583 0.3776 1.0000 Uiso H95 0.8202 0.0166 -0.3387 0.3776 1.0000 Uiso H96 0.7362 -0.0499 -0.3335 0.3776 1.0000 Uiso H97 0.876(5) -0.100(4) -0.331(4) 0.0351 0.17(5) Uiso H98 0.942(5) -0.022(4) -0.296(4) 0.0351 0.17(5) Uiso H99 0.929(5) -0.096(4) -0.250(4) 0.0351 0.17(5) Uiso H151 0.6417 0.2312 0.2622 0.0400 1.0000 Uiso H153 0.5682 0.0857 0.0638 0.0562 1.0000 Uiso H155 0.4802 0.3096 0.0961 0.0404 1.0000 Uiso H161 0.3532 0.3789 0.2215 0.0695 1.0000 Uiso H163 0.2419 0.2596 0.3892 0.0749 1.0000 Uiso H165 0.5261 0.2889 0.3695 0.0531 1.0000 Uiso H171 0.4647 0.5060 0.2802 0.0583 1.0000 Uiso H173 0.5478 0.6449 0.1230 0.0609 1.0000 Uiso H175 0.6218 0.4172 0.1160 0.0505 1.0000 Uiso H181 0.7365 0.3642 0.2327 0.0550 1.0000 Uiso H183 0.8552 0.4906 0.4318 0.0539 1.0000 Uiso H185 0.5752 0.4410 0.3996 0.0466 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 RE1 0.0429(4) 0.0311(3) 0.0361(3) 0.0036(2) -0.0058(3) 0.0099(2) RE2 0.0669(5) 0.0610(5) 0.0454(4) 0.0083(3) 0.0093(4) 0.0055(4) P1 0.050(2) 0.031(2) 0.042(2) 0.005(2) -0.005(2) 0.009(2) P2 0.042(2) 0.029(2) 0.032(2) 0.009(1) 0.002(2) 0.007(2) P3 0.081(4) 0.088(4) 0.044(3) -0.007(2) 0.012(2) 0.009(3) P4 0.063(3) 0.057(3) 0.091(4) 0.001(3) 0.030(3) 0.001(2) O1 0.082(9) 0.12(1) 0.043(7) 0.038(7) 0.029(7) 0.004(8) O2 0.10(1) 0.042(7) 0.063(8) -0.006(6) -0.001(7) 0.022(6) O3 0.061(7) 0.058(7) 0.031(5) 0.011(5) 0.022(5) 0.018(5) O5 0.09(1) 0.077(9) 0.078(9) 0.041(7) 0.024(8) 0.019(8) N1 0.040(8) 0.08(1) 0.061(9) 0.020(8) -0.016(7) 0.021(7) N2 0.048(8) 0.048(8) 0.050(8) 0.010(6) -0.002(6) 0.016(6) N3 0.042(8) 0.062(9) 0.051(8) -0.011(7) -0.007(6) 0.004(6) N5 0.07(1) 0.061(9) 0.07(1) 0.031(8) 0.013(8) 0.007(8) C11 0.07(1) 0.044(9) 0.043(9) 0.002(7) -0.018(8) 0.020(8) C12 0.07(1) 0.06(1) 0.05(1) -0.008(8) 0.002(8) 0.012(9) C13 0.12(2) 0.06(1) 0.038(9) 0.013(8) -0.01(1) 0.00(1) C15 0.10(2) 0.05(1) 0.09(1) 0.00(1) -0.02(1) 0.03(1) C17 0.04(1) 0.06(1) 0.10(1) -0.02(1) -0.007(9) -0.007(8) C18 0.04(1) 0.09(2) 0.18(2) 0.00(2) -0.00(1) 0.00(1) C19 0.08(1) 0.05(1) 0.08(1) -0.012(9) -0.00(1) -0.003(9) C21 0.051(9) 0.028(7) 0.054(9) -0.005(6) -0.019(7) 0.008(7) C22 0.05(1) 0.034(8) 0.07(1) 0.015(8) -0.003(8) -0.007(7) C23 0.09(1) 0.05(1) 0.06(1) -0.026(8) 0.01(1) 0.006(9) C24 0.039(9) 0.046(9) 0.06(1) 0.018(8) 0.018(7) 0.020(7) C25 0.07(1) 0.07(1) 0.06(1) 0.021(9) 0.04(1) 0.02(1) C26 0.05(1) 0.08(1) 0.05(1) 0.005(9) 0.026(8) 0.022(9) C27 0.049(9) 0.06(1) 0.025(7) 0.025(7) 0.003(6) 0.004(7) C28 0.07(1) 0.09(1) 0.05(1) 0.026(9) -0.011(9) 0.00(1) C29 0.05(1) 0.050(9) 0.06(1) 0.039(8) 0.016(8) 0.008(7) C31 0.11(2) 0.08(1) 0.05(1) -0.02(1) 0.03(1) -0.02(1) C32 0.12(2) 0.11(2) 0.08(2) 0.00(1) 0.01(1) -0.01(2) C33 0.09(2) 0.12(2) 0.12(2) 0.01(2) 0.01(2) -0.02(2) C34 0.13(2) 0.08(2) 0.11(2) -0.04(1) -0.00(2) 0.01(1) C36 0.17(3) 0.13(3) 0.35(5) -0.16(3) -0.17(3) 0.07(2) C37 0.17(3) 0.18(3) 0.03(1) -0.02(1) 0.04(1) 0.00(2) C38 0.10(2) 0.23(3) 0.05(1) 0.04(2) 0.02(1) -0.06(2) C39 0.26(5) 0.33(6) 0.28(5) 0.08(4) 0.24(4) 0.18(4) C41 0.06(1) 0.07(1) 0.23(3) 0.06(2) 0.02(2) -0.01(1) C42 0.15(3) 0.09(2) 0.30(5) 0.04(2) 0.15(3) 0.01(2) C43 0.27(4) 0.15(3) 0.09(2) 0.05(2) 0.00(2) -0.11(3) C44 0.09(2) 0.06(1) 0.18(3) 0.03(2) -0.01(2) -0.02(1) C45 0.06(1) 0.11(2) 0.17(3) 0.00(2) -0.01(2) 0.02(1) C47 0.11(2) 0.26(4) 0.21(4) -0.20(4) 0.01(2) 0.01(3) C49 0.7(1) 0.24(5) 0.14(3) 0.09(3) 0.26(6) 0.27(7) F51 0.09(1) 0.091(9) 0.24(2) 0.07(1) -0.04(1) 0.015(8) F52 0.21(2) 0.11(1) 0.11(1) 0.063(9) 0.03(1) 0.09(1) F53 0.22(2) 0.046(7) 0.13(1) -0.028(7) -0.08(1) 0.051(8) F54 0.19(1) 0.054(6) 0.048(6) -0.005(5) -0.048(7) -0.022(7) F55 0.22(2) 0.13(1) 0.043(6) 0.032(7) -0.041(8) -0.08(1) F56 0.15(1) 0.13(1) 0.10(1) 0.012(8) -0.08(1) 0.02(1) F61 0.075(8) 0.062(8) 0.24(2) 0.015(9) -0.043(9) 0.032(6) F62 0.09(1) 0.22(2) 0.12(1) -0.08(1) -0.064(9) 0.08(1) F63 0.062(9) 0.20(2) 0.21(2) 0.08(1) 0.00(1) 0.04(1) F64 0.10(1) 0.28(2) 0.19(2) 0.18(2) 0.01(1) -0.03(1) F65 0.24(2) 0.15(1) 0.062(8) 0.035(9) -0.02(1) 0.04(1) F66 0.16(1) 0.13(1) 0.10(1) 0.088(9) 0.033(9) 0.04(1) F71 0.13(1) 0.068(7) 0.097(9) -0.016(6) 0.002(8) 0.039(7) F72 0.061(8) 0.063(7) 0.21(1) -0.008(8) 0.026(8) 0.034(6) F73 0.14(1) 0.050(6) 0.12(1) 0.031(6) 0.004(8) 0.035(7) F74 0.16(2) 0.31(3) 0.065(9) -0.01(1) 0.03(1) -0.09(2) F75 0.11(1) 0.64(5) 0.057(9) 0.12(2) 0.021(9) -0.10(2) F76 0.52(5) 0.12(1) 0.29(3) 0.16(2) 0.30(3) 0.15(2) F81 0.054(8) 0.13(1) 0.22(2) -0.09(1) 0.030(9) 0.013(7) F82 0.12(1) 0.23(2) 0.33(3) 0.19(2) 0.15(2) 0.09(1) F83 0.046(8) 0.18(2) 0.18(2) -0.04(1) -0.008(9) 0.002(8) F84 0.13(1) 0.16(1) 0.088(9) -0.073(9) -0.039(9) -0.01(1) F85 0.19(2) 0.10(1) 0.052(7) -0.014(7) 0.023(8) 0.02(1) F86 0.23(2) 0.11(1) 0.079(8) -0.047(7) -0.05(1) 0.12(1) C50 0.026(7) 0.035(7) 0.019(6) 0.008(5) 0.008(5) -0.000(5) C51 0.022(7) 0.045(8) 0.029(7) 0.010(6) 0.011(5) 0.009(6) C52 0.028(7) 0.027(7) 0.044(8) -0.004(6) -0.002(6) 0.005(5) C53 0.06(1) 0.034(8) 0.042(8) -0.008(6) -0.001(7) -0.016(7) C54 0.046(9) 0.038(8) 0.029(7) 0.010(6) -0.003(6) -0.013(6) C55 0.026(7) 0.050(8) 0.024(6) 0.018(6) 0.011(5) 0.003(6) C60 0.023(7) 0.045(8) 0.046(8) 0.001(6) 0.001(6) 0.022(6) C61 0.05(1) 0.06(1) 0.05(1) -0.012(8) 0.006(8) 0.024(8) C62 0.023(8) 0.050(9) 0.07(1) -0.023(8) 0.006(7) 0.012(7) C63 0.06(1) 0.07(1) 0.045(9) 0.009(8) 0.035(8) 0.000(9) C64 0.028(8) 0.08(1) 0.047(9) 0.007(8) 0.011(7) 0.010(8) C65 0.024(7) 0.07(1) 0.039(8) 0.029(7) 0.019(6) 0.012(7) C70 0.015(6) 0.028(7) 0.062(9) 0.020(6) -0.001(6) 0.001(5) C71 0.06(1) 0.039(8) 0.039(8) 0.019(7) -0.005(7) 0.011(7) C72 0.06(1) 0.05(1) 0.06(1) 0.007(8) -0.008(9) 0.017(8) C73 0.05(1) 0.025(7) 0.08(1) 0.010(7) -0.032(9) -0.004(7) C74 0.047(9) 0.051(9) 0.032(7) 0.026(7) -0.016(7) -0.010(7) C75 0.030(8) 0.046(8) 0.042(8) 0.003(7) -0.004(6) 0.000(6) C80 0.027(7) 0.036(7) 0.042(8) 0.021(6) 0.011(6) 0.017(6) C81 0.07(1) 0.024(7) 0.042(8) 0.007(6) -0.002(8) 0.009(7) C82 0.040(9) 0.042(8) 0.06(1) -0.019(7) -0.009(7) 0.014(7) C84 0.042(8) 0.035(7) 0.027(7) 0.013(6) 0.014(6) 0.014(6) C85 0.048(9) 0.037(7) 0.026(7) 0.006(6) -0.003(6) 0.022(6) C152 0.08(1) 0.05(1) 0.06(1) 0.011(9) -0.00(1) 0.03(1) C154 0.10(2) 0.11(2) 0.024(9) 0.03(1) -0.02(1) -0.01(1) C162 0.029(9) 0.07(1) 0.08(1) 0.00(1) 0.005(9) 0.007(8) C164 0.04(1) 0.13(2) 0.11(2) 0.08(2) -0.00(1) 0.00(1) C172 0.07(1) 0.04(1) 0.09(1) 0.00(1) -0.01(1) 0.027(9) C174 0.07(1) 0.15(2) 0.07(1) 0.07(1) -0.04(1) -0.07(1) C182 0.027(9) 0.08(1) 0.13(2) 0.00(1) 0.01(1) 0.005(9) C184 0.10(2) 0.06(1) 0.05(1) 0.019(9) 0.01(1) 0.00(1) B1 0.032(8) 0.029(8) 0.043(9) 0.017(7) 0.005(7) 0.010(6) _refine_ls_extinction_method 'None' 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 RE1 . P1 . 2.482(4) yes RE1 . P2 . 2.472(4) yes RE1 . O3 . 2.199(9) yes RE1 . N1 . 1.80(2) yes RE1 . N2 . 1.78(1) yes RE2 . P3 . 2.449(5) yes RE2 . P4 . 2.435(5) yes RE2 . N3 . 1.79(1) yes RE2 . N5 . 1.76(1) yes RE2 . H1 . 1.7000(8) no P1 . C11 . 1.83(2) yes P1 . C14 . 1.87(2) yes P1 . C114 . 1.85(4) yes P1 . C17 . 1.85(2) yes P2 . C21 . 1.84(1) yes P2 . C24 . 1.88(1) yes P2 . C27 . 1.86(1) yes P3 . C31 . 1.84(2) yes P3 . C34 . 1.90(3) yes P3 . C37 . 1.85(2) yes P4 . C41 . 1.90(3) yes P4 . C44 . 1.80(3) yes P4 . C47 . 1.86(3) yes O1 . N1 . 1.17(2) yes O2 . N2 . 1.20(1) yes O3 . N3 . 1.25(2) yes O5 . N5 . 1.21(2) yes C11 . C12 . 1.53(2) yes C11 . C13 . 1.52(2) yes C11 . H2 . 0.96(2) no C12 . H3 . 0.96(2) no C12 . H4 . 0.96(2) no C12 . H5 . 0.96(2) no C13 . H6 . 0.96(2) no C13 . H7 . 0.96(2) no C13 . H8 . 0.96(2) no C14 . C114 . 0.53(5) yes C14 . C15 . 1.62(4) yes C14 . C16 . 1.55(4) yes C14 . C116 . 1.21(4) yes C14 . H9 . 0.96 no C114 . C15 . 1.29(5) yes C114 . C116 . 1.67(6) yes C114 . H9 . 1.10(5) no C114 . H16 . 0.96 no C15 . H10 . 0.96(2) no C15 . H11 . 0.96(2) no C15 . H12 . 0.96(2) no C16 . C116 . 0.51(5) yes C16 . H13 . 0.96 no C16 . H14 . 0.96 no C16 . H15 . 0.96 no C16 . H17 . 1.20(6) no C16 . H18 . 0.57(6) no C16 . H19 . 1.04(6) no C116 . H13 . 1.00(6) no C116 . H15 . 1.13(6) no C116 . H17 . 0.96 no C116 . H18 . 0.96 no C116 . H19 . 0.96 no C17 . C18 . 1.51(3) yes C17 . C19 . 1.52(2) yes C17 . H20 . 0.96(2) no C18 . H21 . 0.96(2) no C18 . H22 . 0.96(3) no C18 . H23 . 0.96(2) no C19 . H24 . 0.96(2) no C19 . H25 . 0.96(2) no C19 . H26 . 0.96(2) no C21 . C22 . 1.57(2) yes C21 . C23 . 1.54(2) yes C21 . H27 . 0.96(1) no C22 . H28 . 0.96(1) no C22 . H29 . 0.96(2) no C22 . H30 . 0.96(2) no C23 . H31 . 0.96(2) no C23 . H32 . 0.96(2) no C23 . H33 . 0.96(2) no C24 . C25 . 1.52(2) yes C24 . C26 . 1.53(2) yes C24 . H34 . 0.96(1) no C25 . H35 . 0.96(2) no C25 . H36 . 0.96(2) no C25 . H37 . 0.96(2) no C26 . H38 . 0.96(1) no C26 . H39 . 0.96(2) no C26 . H40 . 0.96(2) no C27 . C28 . 1.55(2) yes C27 . C29 . 1.50(2) yes C27 . H41 . 0.96(1) no C28 . H42 . 0.96(2) no C28 . H43 . 0.96(2) no C28 . H44 . 0.96(2) no C29 . H45 . 0.96(1) no C29 . H46 . 0.96(2) no C29 . H47 . 0.96(2) no C31 . C32 . 1.58(3) yes C31 . C33 . 1.52(3) yes C31 . H48 . 0.96(2) no C32 . H49 . 0.96(3) no C32 . H50 . 0.96(3) no C32 . H51 . 0.96(2) no C33 . H52 . 0.96(2) no C33 . H53 . 0.96(3) no C33 . H54 . 0.96(3) no C34 . C135 . 1.28(6) yes C34 . C36 . 1.49(4) yes C34 . H55 . 0.96(2) no C35 . C135 . 0.81(6) yes C35 . H56 . 0.96 no C35 . H57 . 0.96 no C35 . H58 . 0.96 no C35 . H63 . 0.20(7) no C135 . H56 . 1.21(7) no C135 . H58 . 1.25(7) no C135 . H62 . 0.96 no C135 . H63 . 0.96 no C135 . H64 . 0.96 no C36 . H59 . 0.96(3) no C36 . H60 . 0.96(3) no C36 . H61 . 0.96(6) no C37 . C38 . 1.47(4) yes C37 . C39 . 1.47(4) yes C37 . H65 . 0.96(2) no C38 . H66 . 0.96(2) no C38 . H67 . 0.96(3) no C38 . H68 . 0.96(3) no C39 . H69 . 0.96(4) no C39 . H70 . 0.96(4) no C39 . H71 . 0.96(6) no C41 . C42 . 1.49(3) yes C41 . C43 . 1.51(4) yes C41 . H72 . 0.96(3) no C42 . H73 . 0.96(4) no C42 . H74 . 0.96(3) no C42 . H75 . 0.96(4) no C43 . H76 . 0.96(3) no C43 . H77 . 0.96(3) no C43 . H78 . 0.96(5) no C44 . C45 . 1.43(3) yes C44 . C46 . 1.56(4) yes C44 . C146 . 1.65(6) yes C44 . H79 . 0.96 no C44 . H86 . 0.96 no C45 . H80 . 0.96(2) no C45 . H81 . 0.96(3) no C45 . H82 . 0.96(3) no C46 . H83 . 0.96 no C46 . H84 . 0.96 no C46 . H85 . 0.96 no C46 . H86 . 0.73(5) no C146 . H79 . 0.72(6) no C146 . H87 . 0.96 no C146 . H88 . 0.96 no C146 . H89 . 0.96 no C47 . C48 . 1.46(4) yes C47 . C148 . 1.22(7) yes C47 . C49 . 1.30(6) yes C47 . H90 . 0.96(2) no C48 . C148 . 0.99(6) yes C48 . H91 . 0.96 no C48 . H92 . 0.96 no C48 . H93 . 0.96 no C48 . H99 . 0.53(7) no C148 . C49 . 1.64(9) yes C148 . H90 . 1.25(6) no C148 . H91 . 0.95(7) no C148 . H97 . 0.96 no C148 . H98 . 0.96 no C148 . H99 . 0.96 no C49 . H90 . 0.98(4) no C49 . H94 . 0.96(4) no C49 . H95 . 0.96(5) no C49 . H96 . 0.96(8) no F51 . C152 . 1.30(2) yes F52 . C152 . 1.32(2) yes F53 . C152 . 1.27(2) yes F54 . C154 . 1.26(2) yes F55 . C154 . 1.30(2) yes F56 . C154 . 1.35(3) yes F61 . C162 . 1.26(2) yes F62 . C162 . 1.24(2) yes F63 . C162 . 1.38(2) yes F64 . C164 . 1.29(2) yes F65 . C164 . 1.28(3) yes F66 . C164 . 1.36(3) yes F71 . C172 . 1.36(2) yes F72 . C172 . 1.32(2) yes F73 . C172 . 1.30(2) yes F74 . C174 . 1.20(3) yes F75 . C174 . 1.22(3) yes F76 . C174 . 1.30(2) yes F81 . C182 . 1.30(2) yes F82 . C182 . 1.24(2) yes F83 . C182 . 1.33(2) yes F84 . C184 . 1.29(2) yes F85 . C184 . 1.34(2) yes F86 . C184 . 1.31(2) yes C50 . C51 . 1.41(2) yes C50 . C55 . 1.41(2) yes C50 . B1 . 1.61(2) yes C51 . C52 . 1.38(2) yes C51 . H151 . 0.96(1) no C52 . C53 . 1.38(2) yes C52 . C152 . 1.50(2) yes C53 . C54 . 1.41(2) yes C53 . H153 . 0.96(1) no C54 . C55 . 1.40(2) yes C54 . C154 . 1.50(2) yes C55 . H155 . 0.96(1) no C60 . C61 . 1.39(2) yes C60 . C65 . 1.39(2) yes C60 . B1 . 1.61(2) yes C61 . C62 . 1.41(2) yes C61 . H161 . 0.96(2) no C62 . C63 . 1.41(2) yes C62 . C162 . 1.52(2) yes C63 . C64 . 1.39(2) yes C63 . H163 . 0.96(1) no C64 . C65 . 1.39(2) yes C64 . C164 . 1.50(2) yes C65 . H165 . 0.96(1) no C70 . C71 . 1.36(2) yes C70 . C75 . 1.42(2) yes C70 . B1 . 1.66(2) yes C71 . C72 . 1.37(2) yes C71 . H171 . 0.96(1) no C72 . C73 . 1.37(2) yes C72 . C172 . 1.52(2) yes C73 . C74 . 1.42(2) yes C73 . H173 . 0.96(1) no C74 . C75 . 1.39(2) yes C74 . C174 . 1.43(3) yes C75 . H175 . 0.96(1) no C80 . C81 . 1.39(2) yes C80 . C85 . 1.39(2) yes C80 . B1 . 1.67(2) yes C81 . C82 . 1.39(2) yes C81 . H181 . 0.96(1) no C82 . C83 . 1.42(2) yes C82 . C182 . 1.50(2) yes C83 . C84 . 1.30(2) yes C83 . H183 . 0.96(1) no C84 . C85 . 1.37(2) yes C84 . C184 . 1.48(2) yes C85 . H185 . 0.96(1) no H13 . H17 . 0.60(5) no H14 . H18 . 0.50(5) no H15 . H19 . 0.50(5) no H57 . H63 . 0.82(7) no H91 . H99 . 0.46(7) 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 P1 . RE1 . P2 . 162.8(1) yes P1 . RE1 . O3 . 84.5(3) yes P2 . RE1 . O3 . 94.0(3) yes P1 . RE1 . N1 . 86.2(4) yes P2 . RE1 . N1 . 86.9(4) yes O3 . RE1 . N1 . 150.7(5) yes P1 . RE1 . N2 . 98.4(4) yes P2 . RE1 . N2 . 98.8(4) yes O3 . RE1 . N2 . 97.4(5) yes N1 . RE1 . N2 . 111.4(6) yes P3 . RE2 . P4 . 141.3(2) yes P3 . RE2 . N3 . 100.6(4) yes P4 . RE2 . N3 . 104.7(4) yes P3 . RE2 . N5 . 96.7(5) yes P4 . RE2 . N5 . 92.6(5) yes N3 . RE2 . N5 . 124.6(6) yes P3 . RE2 . H1 . 71.2(1) no P4 . RE2 . H1 . 71.2(1) no N3 . RE2 . H1 . 117.7(4) no N5 . RE2 . H1 . 117.7(5) no RE1 . P1 . C11 . 112.0(5) yes RE1 . P1 . C14 . 111.4(8) yes C11 . P1 . C14 . 99.8(12) yes RE1 . P1 . C114 . 114.2(13) yes C11 . P1 . C114 . 111.9(19) yes C14 . P1 . C114 . 16.5(16) yes RE1 . P1 . C17 . 115.4(6) yes C11 . P1 . C17 . 108.5(8) yes C14 . P1 . C17 . 108.6(13) yes C114 . P1 . C17 . 93.5(24) yes RE1 . P2 . C21 . 110.6(4) yes RE1 . P2 . C24 . 109.7(5) yes C21 . P2 . C24 . 105.4(7) yes RE1 . P2 . C27 . 115.1(5) yes C21 . P2 . C27 . 104.9(7) yes C24 . P2 . C27 . 110.6(7) yes RE2 . P3 . C31 . 113.0(6) yes RE2 . P3 . C34 . 112.5(7) yes C31 . P3 . C34 . 104.0(12) yes RE2 . P3 . C37 . 116.2(10) yes C31 . P3 . C37 . 104.8(11) yes C34 . P3 . C37 . 105.3(14) yes RE2 . P4 . C41 . 108.7(9) yes RE2 . P4 . C44 . 114.4(8) yes C41 . P4 . C44 . 108.7(11) yes RE2 . P4 . C47 . 112.1(12) yes C41 . P4 . C47 . 106.0(21) yes C44 . P4 . C47 . 106.6(16) yes RE1 . O3 . N3 . 135.9(9) yes RE1 . N1 . O1 . 171.9(14) yes RE1 . N2 . O2 . 157.6(12) yes RE2 . N3 . O3 . 178.5(11) yes RE2 . N5 . O5 . 170.7(13) yes P1 . C11 . C12 . 114.7(10) yes P1 . C11 . C13 . 117.1(12) yes C12 . C11 . C13 . 111.0(13) yes P1 . C11 . H2 . 114.3(11) no C12 . C11 . H2 . 100.6(14) no C13 . C11 . H2 . 96.6(13) no C11 . C12 . H3 . 109.5(15) no C11 . C12 . H4 . 109.5(14) no H3 . C12 . H4 . 109.5(17) no C11 . C12 . H5 . 109.5(15) no H3 . C12 . H5 . 109.5(16) no H4 . C12 . H5 . 109.5(17) no C11 . C13 . H6 . 109.5(19) no C11 . C13 . H7 . 109.5(15) no H6 . C13 . H7 . 109.5(16) no C11 . C13 . H8 . 109.5(14) no H6 . C13 . H8 . 109.5(17) no H7 . C13 . H8 . 109.5(21) no P1 . C14 . C114 . 80.2(58) yes P1 . C14 . C15 . 105.7(20) yes C114 . C14 . C15 . 44.2(56) yes P1 . C14 . C16 . 112.5(19) yes C114 . C14 . C16 . 159.5(66) yes C15 . C14 . C16 . 115.3(25) yes P1 . C14 . C116 . 122.9(25) yes C114 . C14 . C116 . 143.8(68) yes C15 . C14 . C116 . 99.9(29) yes C16 . C14 . C116 . 15.8(24) yes P1 . C14 . H9 . 121.5(7) no C114 . C14 . H9 . 90.0(59) no C15 . C14 . H9 . 105.9(10) no C16 . C14 . H9 . 96.1(15) no C116 . C14 . H9 . 98.1(21) no P1 . C114 . C14 . 83.3(62) yes P1 . C114 . C15 . 123.6(30) yes C14 . C114 . C15 . 118.9(77) yes P1 . C114 . C116 . 101.0(31) yes C14 . C114 . C116 . 25.3(49) yes C15 . C114 . C116 . 93.9(40) yes P1 . C114 . H9 . 113.7(37) no C14 . C114 . H9 . 60.9(48) no C15 . C114 . H9 . 122.4(40) no C116 . C114 . H9 . 69.4(29) no P1 . C114 . H16 . 114.8(19) no C14 . C114 . H16 . 125.9(59) no C15 . C114 . H16 . 93.6(29) no C116 . C114 . H16 . 130.3(18) no H9 . C114 . H16 . 65.3(30) no C14 . C15 . C114 . 16.8(28) yes C14 . C15 . H10 . 109.5(19) no C114 . C15 . H10 . 117.9(27) no C14 . C15 . H11 . 109.5(18) no C114 . C15 . H11 . 116.3(28) no H10 . C15 . H11 . 109.5(19) no C14 . C15 . H12 . 109.5(20) no C114 . C15 . H12 . 92.7(36) no H10 . C15 . H12 . 109.5(19) no H11 . C15 . H12 . 109.5(20) no C14 . C16 . C116 . 40.4(64) yes C14 . C16 . H13 . 108.9(17) no C116 . C16 . H13 . 79.5(72) no C14 . C16 . H14 . 109.6(17) no C116 . C16 . H14 . 147.8(71) no H13 . C16 . H14 . 109.48 no C14 . C16 . H15 . 109.9(15) no C116 . C16 . H15 . 95.4(71) no H13 . C16 . H15 . 109.48 no H14 . C16 . H15 . 109.48 no C14 . C16 . H17 . 83.6(28) no C116 . C16 . H17 . 50.0(56) no H13 . C16 . H17 . 29.6(26) no H14 . C16 . H17 . 134.7(27) no H15 . C16 . H17 . 105.6(30) no C14 . C16 . H18 . 90.8(60) no C116 . C16 . H18 . 124.6(115) no H13 . C16 . H18 . 102.8(64) no H14 . C16 . H18 . 24.4(55) no H15 . C16 . H18 . 132.4(59) no C14 . C16 . H19 . 85.6(32) no C116 . C16 . H19 . 66.8(61) no H13 . C16 . H19 . 105.1(35) no H14 . C16 . H19 . 134.4(31) no H15 . C16 . H19 . 28.7(28) no H17 . C16 . H18 . 119.3(82) no H17 . C16 . H19 . 88.4(39) no H18 . C16 . H19 . 151.5(95) no C14 . C116 . C114 . 10.9(21) yes C14 . C116 . C16 . 123.8(82) yes C114 . C116 . C16 . 134.6(81) yes C14 . C116 . H13 . 139.0(50) no C114 . C116 . H13 . 137.1(45) no C16 . C116 . H13 . 70.5(64) no C14 . C116 . H15 . 126.1(46) no C114 . C116 . H15 . 127.7(41) no C16 . C116 . H15 . 57.9(59) no H13 . C116 . H15 . 94.6(46) no C14 . C116 . H17 . 117.0(22) no C114 . C116 . H17 . 109.7(19) no C16 . C116 . H17 . 106.0(72) no H13 . C116 . H17 . 35.6(29) no H15 . C116 . H17 . 111.7(32) no C14 . C116 . H18 . 99.4(22) no C114 . C116 . H18 . 109.9(19) no C16 . C116 . H18 . 29.5(71) no H13 . C116 . H18 . 77.1(30) no H15 . C116 . H18 . 84.8(26) no C14 . C116 . H19 . 111.5(21) no C114 . C116 . H19 . 108.8(18) no C16 . C116 . H19 . 84.0(71) no H13 . C116 . H19 . 108.0(36) no H15 . C116 . H19 . 26.2(26) no H17 . C116 . H18 . 109.47 no H17 . C116 . H19 . 109.47 no H18 . C116 . H19 . 109.48 no P1 . C17 . C18 . 119.3(15) yes P1 . C17 . C19 . 110.1(13) yes C18 . C17 . C19 . 111.6(15) yes P1 . C17 . H20 . 117.4(13) no C18 . C17 . H20 . 91.8(17) no C19 . C17 . H20 . 104.8(17) no C17 . C18 . H21 . 109.5(21) no C17 . C18 . H22 . 109.5(20) no H21 . C18 . H22 . 109.5(21) no C17 . C18 . H23 . 109.5(18) no H21 . C18 . H23 . 109.5(24) no H22 . C18 . H23 . 109.5(24) no C17 . C19 . H24 . 109.5(17) no C17 . C19 . H25 . 109.5(18) no H24 . C19 . H25 . 109.5(18) no C17 . C19 . H26 . 109.5(16) no H24 . C19 . H26 . 109.5(19) no H25 . C19 . H26 . 109.5(19) no P2 . C21 . C22 . 113.9(10) yes P2 . C21 . C23 . 110.8(11) yes C22 . C21 . C23 . 112.2(12) yes P2 . C21 . H27 . 117.4(10) no C22 . C21 . H27 . 99.9(13) no C23 . C21 . H27 . 101.8(13) no C21 . C22 . H28 . 109.5(15) no C21 . C22 . H29 . 109.5(13) no H28 . C22 . H29 . 109.5(15) no C21 . C22 . H30 . 109.5(13) no H28 . C22 . H30 . 109.5(14) no H29 . C22 . H30 . 109.5(17) no C21 . C23 . H31 . 109.5(17) no C21 . C23 . H32 . 109.5(15) no H31 . C23 . H32 . 109.5(16) no C21 . C23 . H33 . 109.5(14) no H31 . C23 . H33 . 109.5(17) no H32 . C23 . H33 . 109.5(19) no P2 . C24 . C25 . 114.1(11) yes P2 . C24 . C26 . 113.1(10) yes C25 . C24 . C26 . 112.2(12) yes P2 . C24 . H34 . 118.9(11) no C25 . C24 . H34 . 97.5(13) no C26 . C24 . H34 . 99.3(14) no C24 . C25 . H35 . 109.5(16) no C24 . C25 . H36 . 109.5(15) no H35 . C25 . H36 . 109.5(17) no C24 . C25 . H37 . 109.5(16) no H35 . C25 . H37 . 109.5(17) no H36 . C25 . H37 . 109.5(18) no C24 . C26 . H38 . 109.5(15) no C24 . C26 . H39 . 109.5(14) no H38 . C26 . H39 . 109.5(16) no C24 . C26 . H40 . 109.5(14) no H38 . C26 . H40 . 109.5(16) no H39 . C26 . H40 . 109.5(16) no P2 . C27 . C28 . 116.6(11) yes P2 . C27 . C29 . 109.6(10) yes C28 . C27 . C29 . 111.1(12) yes P2 . C27 . H41 . 118.2(11) no C28 . C27 . H41 . 97.0(12) no C29 . C27 . H41 . 103.2(13) no C27 . C28 . H42 . 109.5(15) no C27 . C28 . H43 . 109.5(15) no H42 . C28 . H43 . 109.5(17) no C27 . C28 . H44 . 109.5(15) no H42 . C28 . H44 . 109.5(17) no H43 . C28 . H44 . 109.5(18) no C27 . C29 . H45 . 109.5(15) no C27 . C29 . H46 . 109.5(13) no H45 . C29 . H46 . 109.5(14) no C27 . C29 . H47 . 109.5(13) no H45 . C29 . H47 . 109.5(14) no H46 . C29 . H47 . 109.5(16) no P3 . C31 . C32 . 113.6(16) yes P3 . C31 . C33 . 116.4(16) yes C32 . C31 . C33 . 107.6(19) yes P3 . C31 . H48 . 112.5(17) no C32 . C31 . H48 . 105.9(18) no C33 . C31 . H48 . 99.5(21) no C31 . C32 . H49 . 109.5(22) no C31 . C32 . H50 . 109.5(21) no H49 . C32 . H50 . 109.5(24) no C31 . C32 . H51 . 109.5(21) no H49 . C32 . H51 . 109.5(24) no H50 . C32 . H51 . 109.5(26) no C31 . C33 . H52 . 109.5(25) no C31 . C33 . H53 . 109.5(23) no H52 . C33 . H53 . 109.5(26) no C31 . C33 . H54 . 109.5(24) no H52 . C33 . H54 . 109.5(26) no H53 . C33 . H54 . 109.5(27) no P3 . C34 . C135 . 115.4(33) yes P3 . C34 . C36 . 109.3(20) yes C135 . C34 . C36 . 101.1(46) yes P3 . C34 . H55 . 126.9(23) no C135 . C34 . H55 . 111.2(36) no C36 . C34 . H55 . 84.6(22) no C135 . C35 . H56 . 86.2(56) no C135 . C35 . H57 . 148.1(57) no H56 . C35 . H57 . 109.48 no C135 . C35 . H58 . 89.8(58) no H56 . C35 . H58 . 109.48 no H57 . C35 . H58 . 109.48 no C135 . C35 . H63 . 134.3(247) no H56 . C35 . H63 . 138.8(200) no H57 . C35 . H63 . 42.3(227) no H58 . C35 . H63 . 70.2(236) no C34 . C135 . C35 . 119.4(80) yes C34 . C135 . H56 . 135.8(61) no C35 . C135 . H56 . 52.0(39) no C34 . C135 . H58 . 133.0(58) no C35 . C135 . H58 . 49.9(40) no H56 . C135 . H58 . 78.8(39) no C34 . C135 . H62 . 108.7(30) no C35 . C135 . H62 . 100.9(56) no H56 . C135 . H62 . 49.5(33) no H58 . C135 . H62 . 118.2(36) no C34 . C135 . H63 . 115.1(41) no C35 . C135 . H63 . 8.5(56) no H56 . C135 . H63 . 60.5(33) no H58 . C135 . H63 . 46.3(34) no H62 . C135 . H63 . 109.47 no C34 . C135 . H64 . 104.5(33) no C35 . C135 . H64 . 113.6(58) no H56 . C135 . H64 . 118.6(39) no H58 . C135 . H64 . 63.7(33) no H62 . C135 . H64 . 109.48 no H63 . C135 . H64 . 109.48 no C34 . C36 . H59 . 109.5(33) no C34 . C36 . H60 . 109.5(34) no H59 . C36 . H60 . 109.5(37) no C34 . C36 . H61 . 109.5(29) no H59 . C36 . H61 . 109.5(40) no H60 . C36 . H61 . 109.5(38) no P3 . C37 . C38 . 113.8(19) yes P3 . C37 . C39 . 117.5(28) yes C38 . C37 . C39 . 119.1(28) yes P3 . C37 . H65 . 127.1(25) no C38 . C37 . H65 . 90.2(26) no C39 . C37 . H65 . 84.0(28) no C37 . C38 . H66 . 109.5(31) no C37 . C38 . H67 . 109.5(27) no H66 . C38 . H67 . 109.5(24) no C37 . C38 . H68 . 109.5(24) no H66 . C38 . H68 . 109.5(26) no H67 . C38 . H68 . 109.5(33) no C37 . C39 . H69 . 109.5(40) no C37 . C39 . H70 . 109.5(38) no H69 . C39 . H70 . 109.5(38) no C37 . C39 . H71 . 109.5(29) no H69 . C39 . H71 . 109.5(44) no H70 . C39 . H71 . 109.5(48) no P4 . C41 . C42 . 116.4(27) yes P4 . C41 . C43 . 113.4(18) yes C42 . C41 . C43 . 109.9(22) yes P4 . C41 . H72 . 118.4(19) no C42 . C41 . H72 . 95.8(22) no C43 . C41 . H72 . 100.8(36) no C41 . C42 . H73 . 109.5(36) no C41 . C42 . H74 . 109.5(24) no H73 . C42 . H74 . 109.5(30) no C41 . C42 . H75 . 109.5(25) no H73 . C42 . H75 . 109.5(24) no H74 . C42 . H75 . 109.5(42) no C41 . C43 . H76 . 109.5(40) no C41 . C43 . H77 . 109.5(31) no H76 . C43 . H77 . 109.5(28) no C41 . C43 . H78 . 109.5(25) no H76 . C43 . H78 . 109.5(33) no H77 . C43 . H78 . 109.5(43) no P4 . C44 . C45 . 115.9(17) yes P4 . C44 . C46 . 110.9(22) yes C45 . C44 . C46 . 116.8(27) yes P4 . C44 . C146 . 120.7(29) yes C45 . C44 . C146 . 96.3(30) yes C46 . C44 . C146 . 94.1(31) yes P4 . C44 . H79 . 121.1(10) no C45 . C44 . H79 . 87.4(17) no C46 . C44 . H79 . 102.6(20) no C146 . C44 . H79 . 10.2(24) no P4 . C44 . H86 . 102.8(8) no C45 . C44 . H86 . 107.9(16) no C46 . C44 . H86 . 19.7(20) no C146 . C44 . H86 . 113.1(24) no H79 . C44 . H86 . 121.03 no C44 . C45 . H80 . 109.5(26) no C44 . C45 . H81 . 109.5(25) no H80 . C45 . H81 . 109.5(28) no C44 . C45 . H82 . 109.5(26) no H80 . C45 . H82 . 109.5(24) no H81 . C45 . H82 . 109.5(26) no C44 . C46 . H83 . 109.6(19) no C44 . C46 . H84 . 109.3(20) no H83 . C46 . H84 . 109.48 no C44 . C46 . H85 . 109.6(20) no H83 . C46 . H85 . 109.48 no H84 . C46 . H85 . 109.48 no C44 . C46 . H86 . 26.2(25) no H83 . C46 . H86 . 116.9(40) no H84 . C46 . H86 . 83.3(43) no H85 . C46 . H86 . 124.0(41) no C44 . C146 . H79 . 13.7(32) no C44 . C146 . H87 . 109.2(25) no H79 . C146 . H87 . 107.3(57) no C44 . C146 . H88 . 110.1(24) no H79 . C146 . H88 . 98.8(56) no H87 . C146 . H88 . 109.48 no C44 . C146 . H89 . 109.1(25) no H79 . C146 . H89 . 121.5(56) no H87 . C146 . H89 . 109.48 no H88 . C146 . H89 . 109.48 no P4 . C47 . C48 . 111.1(25) yes P4 . C47 . C148 . 147.5(38) yes C48 . C47 . C148 . 42.1(33) yes P4 . C47 . C49 . 123.1(38) yes C48 . C47 . C49 . 123.2(36) yes C148 . C47 . C49 . 81.2(46) yes P4 . C47 . H90 . 142.9(28) no C48 . C47 . H90 . 96.1(31) no C148 . C47 . H90 . 68.8(34) no C49 . C47 . H90 . 48.6(25) no C47 . C48 . C148 . 55.5(42) yes C47 . C48 . H91 . 109.3(17) no C148 . C48 . H91 . 58.2(41) no C47 . C48 . H92 . 109.3(20) no C148 . C48 . H92 . 106.2(44) no H91 . C48 . H92 . 109.47 no C47 . C48 . H93 . 109.7(25) no C148 . C48 . H93 . 144.3(44) no H91 . C48 . H93 . 109.48 no H92 . C48 . H93 . 109.47 no C47 . C48 . H99 . 117.6(73) no C148 . C48 . H99 . 71.1(68) no H91 . C48 . H99 . 14.8(72) no H92 . C48 . H99 . 114.8(81) no H93 . C48 . H99 . 94.8(74) no C47 . C148 . C48 . 82.5(54) yes C47 . C148 . C49 . 51.8(33) yes C48 . C148 . C49 . 134.0(61) yes C47 . C148 . H90 . 45.9(26) no C48 . C148 . H90 . 109.5(61) no C49 . C148 . H90 . 36.7(27) no C47 . C148 . H91 . 134.5(73) no C48 . C148 . H91 . 59.3(38) no C49 . C148 . H91 . 152.4(67) no H90 . C148 . H91 . 122.2(65) no C47 . C148 . H97 . 109.8(34) no C48 . C148 . H97 . 137.4(42) no C49 . C148 . H97 . 68.0(28) no H90 . C148 . H97 . 64.7(30) no H91 . C148 . H97 . 87.1(41) no C47 . C148 . H98 . 109.9(39) no C48 . C148 . H98 . 103.6(44) no C49 . C148 . H98 . 96.7(31) no H90 . C148 . H98 . 133.2(30) no H91 . C148 . H98 . 102.9(46) no C47 . C148 . H99 . 108.8(43) no C48 . C148 . H99 . 31.8(41) no C49 . C148 . H99 . 152.4(30) no H90 . C148 . H99 . 116.2(31) no H91 . C148 . H99 . 28.1(41) no H97 . C148 . H98 . 109.48 no H97 . C148 . H99 . 109.48 no H98 . C148 . H99 . 109.48 no C47 . C49 . C148 . 47.1(36) yes C47 . C49 . H90 . 47.1(26) no C148 . C49 . H90 . 49.3(37) no C47 . C49 . H94 . 109.5(52) no C148 . C49 . H94 . 66.0(42) no H90 . C49 . H94 . 75.4(30) no C47 . C49 . H95 . 109.5(68) no C148 . C49 . H95 . 107.9(71) no H90 . C49 . H95 . 153.8(92) no H94 . C49 . H95 . 109.5(43) no C47 . C49 . H96 . 109.5(38) no C148 . C49 . H96 . 141.3(44) no H90 . C49 . H96 . 92.1(53) no H94 . C49 . H96 . 109.5(68) no H95 . C49 . H96 . 109.5(54) no C51 . C50 . C55 . 115.5(11) yes C51 . C50 . B1 . 122.7(10) yes C55 . C50 . B1 . 121.0(11) yes C50 . C51 . C52 . 122.8(11) yes C50 . C51 . H151 . 118.6(12) no C52 . C51 . H151 . 118.6(12) no C51 . C52 . C53 . 121.0(12) yes C51 . C52 . C152 . 120.0(12) yes C53 . C52 . C152 . 118.7(13) yes C52 . C53 . C54 . 118.9(12) yes C52 . C53 . H153 . 120.6(15) no C54 . C53 . H153 . 120.6(14) no C53 . C54 . C55 . 119.4(11) yes C53 . C54 . C154 . 119.7(15) yes C55 . C54 . C154 . 120.8(15) yes C50 . C55 . C54 . 122.2(11) yes C50 . C55 . H155 . 118.9(13) no C54 . C55 . H155 . 118.9(12) no C61 . C60 . C65 . 115.0(13) yes C61 . C60 . B1 . 124.4(13) yes C65 . C60 . B1 . 120.2(10) yes C60 . C61 . C62 . 122.8(15) yes C60 . C61 . H161 . 118.6(16) no C62 . C61 . H161 . 118.6(15) no C61 . C62 . C63 . 120.9(14) yes C61 . C62 . C162 . 116.7(16) yes C63 . C62 . C162 . 122.4(15) yes C62 . C63 . C64 . 115.8(13) yes C62 . C63 . H163 . 122.1(18) no C64 . C63 . H163 . 122.1(17) no C63 . C64 . C65 . 122.2(14) yes C63 . C64 . C164 . 115.9(14) yes C65 . C64 . C164 . 121.7(14) yes C60 . C65 . C64 . 123.1(13) yes C60 . C65 . H165 . 118.4(12) no C64 . C65 . H165 . 118.4(13) no C71 . C70 . C75 . 116.0(12) yes C71 . C70 . B1 . 123.2(12) yes C75 . C70 . B1 . 119.9(11) yes C70 . C71 . C72 . 123.5(15) yes C70 . C71 . H171 . 118.2(13) no C72 . C71 . H171 . 118.2(15) no C71 . C72 . C73 . 120.3(15) yes C71 . C72 . C172 . 119.2(17) yes C73 . C72 . C172 . 120.5(15) yes C72 . C73 . C74 . 119.7(13) yes C72 . C73 . H173 . 120.1(18) no C74 . C73 . H173 . 120.1(18) no C73 . C74 . C75 . 118.0(14) yes C73 . C74 . C174 . 124.7(16) yes C75 . C74 . C174 . 117.2(17) yes C70 . C75 . C74 . 122.3(13) yes C70 . C75 . H175 . 118.8(13) no C74 . C75 . H175 . 118.8(14) no C81 . C80 . C85 . 116.7(13) yes C81 . C80 . B1 . 118.8(12) yes C85 . C80 . B1 . 124.1(11) yes C80 . C81 . C82 . 123.3(14) yes C80 . C81 . H181 . 118.3(15) no C82 . C81 . H181 . 118.3(16) no C81 . C82 . C83 . 116.0(14) yes C81 . C82 . C182 . 120.8(15) yes C83 . C82 . C182 . 123.2(14) yes C82 . C83 . C84 . 121.1(13) yes C82 . C83 . H183 . 119.4(14) no C84 . C83 . H183 . 119.4(14) no C83 . C84 . C85 . 122.8(13) yes C83 . C84 . C184 . 118.1(15) yes C85 . C84 . C184 . 118.9(14) yes C80 . C85 . C84 . 120.0(12) yes C80 . C85 . H185 . 120.0(13) no C84 . C85 . H185 . 120.0(12) no F51 . C152 . F52 . 95.1(16) yes F51 . C152 . F53 . 114.1(17) yes F52 . C152 . F53 . 102.6(17) yes F51 . C152 . C52 . 115.3(15) yes F52 . C152 . C52 . 110.5(15) yes F53 . C152 . C52 . 116.2(15) yes F54 . C154 . F55 . 111.3(18) yes F54 . C154 . F56 . 106.5(18) yes F55 . C154 . F56 . 100.4(17) yes F54 . C154 . C54 . 115.7(15) yes F55 . C154 . C54 . 110.6(16) yes F56 . C154 . C54 . 111.3(17) yes F61 . C162 . F62 . 110.7(19) yes F61 . C162 . F63 . 102.1(16) yes F62 . C162 . F63 . 103.3(17) yes F61 . C162 . C62 . 114.8(15) yes F62 . C162 . C62 . 115.5(15) yes F63 . C162 . C62 . 108.9(16) yes F64 . C164 . F65 . 110.3(22) yes F64 . C164 . F66 . 99.7(21) yes F65 . C164 . F66 . 102.5(17) yes F64 . C164 . C64 . 116.6(17) yes F65 . C164 . C64 . 114.8(21) yes F66 . C164 . C64 . 110.9(19) yes F71 . C172 . F72 . 104.6(18) yes F71 . C172 . F73 . 106.1(14) yes F72 . C172 . F73 . 108.2(14) yes F71 . C172 . C72 . 110.6(13) yes F72 . C172 . C72 . 112.7(14) yes F73 . C172 . C72 . 114.1(18) yes F74 . C174 . F75 . 106.0(30) yes F74 . C174 . F76 . 100.9(22) yes F75 . C174 . F76 . 96.2(22) yes F74 . C174 . C74 . 119.5(17) yes F75 . C174 . C74 . 117.3(16) yes F76 . C174 . C74 . 113.3(25) yes F81 . C182 . F82 . 109.8(23) yes F81 . C182 . F83 . 99.8(17) yes F82 . C182 . F83 . 106.4(19) yes F81 . C182 . C82 . 113.2(16) yes F82 . C182 . C82 . 114.1(17) yes F83 . C182 . C82 . 112.4(19) yes F84 . C184 . F85 . 102.9(16) yes F84 . C184 . F86 . 109.4(17) yes F85 . C184 . F86 . 101.1(18) yes F84 . C184 . C84 . 116.3(17) yes F85 . C184 . C84 . 110.5(15) yes F86 . C184 . C84 . 114.9(15) yes C50 . B1 . C60 . 105.3(10) yes C50 . B1 . C70 . 115.4(11) yes C60 . B1 . C70 . 113.0(10) yes C50 . B1 . C80 . 112.4(10) yes C60 . B1 . C80 . 110.5(11) yes C70 . B1 . C80 . 100.4(10) yes C14 . H9 . C114 . 29.1(30) no C16 . H13 . C116 . 30.0(29) no C16 . H13 . H17 . 98.3(61) no C116 . H13 . H17 . 68.4(53) no C16 . H14 . H18 . 28.6(72) no C16 . H15 . C116 . 26.7(26) no C16 . H15 . H19 . 84.4(72) no C116 . H15 . H19 . 57.8(60) no C16 . H17 . C116 . 24.0(26) no C16 . H17 . H13 . 52.1(46) no C116 . H17 . H13 . 75.9(61) no C16 . H18 . C116 . 25.9(54) no C16 . H18 . H14 . 127.0(118) no C116 . H18 . H14 . 151.4(72) no C16 . H19 . C116 . 29.2(28) no C16 . H19 . H15 . 66.9(62) no C116 . H19 . H15 . 96.0(72) no C35 . H56 . C135 . 41.7(33) no C35 . H57 . H63 . 9.4(56) no C35 . H58 . C135 . 40.3(33) no C35 . H63 . C135 . 37.2(201) no C35 . H63 . H57 . 128.3(269) no C135 . H63 . H57 . 145.2(52) no C44 . H79 . C146 . 156.1(56) no C44 . H86 . C46 . 134.1(43) no C47 . H90 . C148 . 65.3(34) no C47 . H90 . C49 . 84.3(42) no C148 . H90 . C49 . 94.0(54) no C48 . H91 . C148 . 62.5(41) no C48 . H91 . H99 . 17.1(86) no C148 . H91 . H99 . 77.3(88) no C48 . H99 . C148 . 77.2(69) no C48 . H99 . H91 . 148.1(152) no C148 . H99 . H91 . 74.5(83) no #=END