# ja025869r.cif data_T1 #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Dr. Zhiping Zheng' _publ_contact_author_address ; University of Arizona Department of Chemistry 1306 E. University Tucson, AZ 85721-0041 USA ; _publ_contact_author_email 'zhiping@u.arizona.edu' _publ_contact_author_fax '520-621-8407' _publ_contact_author_phone '520-626-6495' _publ_contact_letter ; Please consider this CIF as supporting material for an article submitted for publication in JACS. ; _publ_requested_journal ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Built to Order: Molecular Tinkertoys Made with the [Re6(mu3-Se)8]2+ Clusters ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Bryan K. Roland' ; ; ; University of Arizona Department of Chemistry 1306 E. University Tucson, AZ 85721-0041 USA ; 'Hugh D. Selby' ; ; ; University of Arizona Department of Chemistry 1306 E. University Tucson, AZ 85721-0041 USA ; 'Michael D. Carducci' ; ; ; University of Arizona Department of Chemistry 1306 E. University Tucson, AZ 85721-0041 USA ; 'Zhiping Zheng' ; ; ; University of Arizona Department of Chemistry 1306 E. University Tucson, AZ 85721-0041 USA ; #============================================================================== # TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_acknowledgements ; This structure was determined in the Molecular Structure Laboratory of the Department of Chemistry, University of Arizona, Tucson AZ 85721. The SMART1000 diffractometer was gratefully obtained with funds provided by NSF grant CHE9610374. ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'star-shaped tricluster T1' _chemical_melting_point ? _chemical_formula_moiety '4(C108 H237 N6 P15 Re18 Se24), 24(F6 Sb)' _chemical_formula_sum 'C108 H237 F36 N6 O9.50 P15 Re18 Sb6 Se24' _chemical_formula_weight 8897.73 _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _diffrn_measurement_specimen_support 'glass fiber' 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' 'F' 'F' 0.0171 0.0103 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M P-31c _symmetry_space_group_name_Hall '-P 3 2c' _symmetry_space_group_number 163 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 26.493(2) _cell_length_b 26.493(2) _cell_length_c 37.545(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 22822(4) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 888 _cell_measurement_theta_min 1.85 _cell_measurement_theta_max 16.0 _exptl_crystal_description Rod _exptl_crystal_colour red _exptl_crystal_size_max .3 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.590 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 16096 _exptl_absorpt_coefficient_mu 14.196 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.100 _exptl_absorpt_correction_T_max 0.346 _exptl_absorpt_process_details 'SADABS V2.03 (Sheldrick)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 170(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART1000 CCD Area Detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 161 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 2400 _diffrn_standards_decay_% 0.05 _diffrn_reflns_number 91310 _diffrn_reflns_av_R_equivalents 0.2629 _diffrn_reflns_av_sigmaI/netI 0.0995 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 17.25 _reflns_number_total 4640 _reflns_number_gt 2674 _reflns_threshold_expression I>2sigma(I) _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 17.25 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.529 _refine_diff_density_min -1.235 _refine_diff_density_rms 0.269 _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT V6.26A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Space group P-31c was chosen over the possibility of P-3 with twinning because the refinement was more stable with the higher data to parameter ratio and the fact that there were no exceptions to the systematic absences expected for the c glide. The value of Rmerge is only slightly lowered in the lower laue group and in fact is only slightly lower in laue group P-1. This crystal is weakly diffracting and was falling apart as it was flash frozen, but was by far the best of those examined. In all cases a similar trigonal cell was determined when determining a cell was possible. There are several solvent accessible cavities which presented ambiguous residual peaks. all of these were modeled as partially occupied highly disordered water molecules without hydrogens, even though they are more likely to be diethyl ether and dichloromethane, the crystallization solvents. In several cases these peaks overlap with disordered PF6 anions. This leads to the difference between the moity and sum formulas. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+5718.2627P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4640 _refine_ls_number_parameters 543 _refine_ls_number_restraints 207 _refine_ls_R_factor_all 0.1865 _refine_ls_R_factor_gt 0.0910 _refine_ls_wR_factor_ref 0.2792 _refine_ls_wR_factor_gt 0.1962 _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_restrained_S_all 1.093 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Re1 Re 0.37961(14) 0.03790(13) 0.60726(8) 0.0719(11) Uani 1 1 d . . . Re2 Re 0.31766(15) -0.04887(16) 0.56449(9) 0.0872(13) Uani 1 1 d . . . Re3 Re 0.26946(15) 0.00483(16) 0.59715(9) 0.0867(13) Uani 1 1 d . . . Re4 Re 0.24071(16) -0.10197(15) 0.61538(10) 0.0911(13) Uani 1 1 d . C . Re5 Re 0.35185(15) -0.06824(15) 0.62547(9) 0.0851(13) Uani 1 1 d . . . Re6 Re 0.30437(16) -0.01437(16) 0.65834(9) 0.0895(13) Uani 1 1 d . . . Se1 Se 0.2776(4) -0.1171(4) 0.6732(3) 0.116(3) Uani 1 1 d . . . Se2 Se 0.2901(4) -0.1490(4) 0.5834(3) 0.114(3) Uani 1 1 d . . . Se3 Se 0.3311(4) 0.0850(4) 0.6394(3) 0.101(3) Uani 1 1 d . . . Se4 Se 0.2124(4) -0.0794(4) 0.5564(3) 0.103(3) Uani 1 1 d . . . Se5 Se 0.4100(4) 0.0164(4) 0.6656(2) 0.096(3) Uani 1 1 d . . . Se6 Se 0.2001(4) -0.0463(4) 0.6471(3) 0.110(3) Uani 1 1 d . . . Se7 Se 0.4224(4) -0.0158(4) 0.5762(2) 0.090(3) Uani 1 1 d . . . Se8 Se 0.3449(4) 0.0541(4) 0.5492(2) 0.099(3) Uani 1 1 d . . . P2 P 0.3314(12) -0.0697(13) 0.5027(6) 0.130(10) Uani 1 1 d D . . P3 P 0.2160(13) 0.0546(16) 0.5788(8) 0.159(13) Uani 1 1 d D F . P4 P 0.1472(14) -0.1947(13) 0.6191(9) 0.164(14) Uani 1 1 d D . . P5 P 0.4055(13) -0.1193(14) 0.6425(9) 0.161(13) Uani 1 1 d D G . P6 P 0.3017(14) 0.0117(14) 0.7223(7) 0.158(13) Uani 1 1 d D H . Sb1 Sb -0.0982(4) -0.3901(4) 0.6405(2) 0.153(3) Uani 1 1 d DU . . Sb2 Sb 0.0000 0.0000 0.5173(7) 0.144(10) Uani 0.50 3 d SPD . . Sb3 Sb 0.2497(7) -0.2497(7) 0.7500 0.33(3) Uani 0.50 2 d SPD . . Sb4 Sb 0.4355(14) -0.2318(15) 0.5187(8) 0.207(14) Uani 0.33 1 d PD . . Sb5 Sb 0.0591(9) -0.0591(9) 0.7500 0.53(2) Uani 0.50 2 d SPD . . F11 F -0.119(3) -0.4644(15) 0.6296(17) 0.36(4) Uani 1 1 d DU . . F12 F -0.083(3) -0.321(3) 0.651(2) 0.28(3) Uani 1 1 d DU . . F13 F -0.048(2) -0.366(3) 0.6060(13) 0.36(5) Uani 1 1 d DU . . F14 F -0.154(2) -0.396(3) 0.6092(19) 0.24(3) Uani 1 1 d DU . . F15 F -0.046(3) -0.387(3) 0.6705(14) 0.39(5) Uani 1 1 d DU . . F16 F -0.151(3) -0.416(4) 0.6758(18) 0.32(4) Uani 1 1 d DU . . F21 F 0.053(5) 0.060(5) 0.510(3) 0.16(4) Uiso 0.50 1 d P . . F22 F 0.056(4) 0.058(3) 0.545(2) 0.15(4) Uiso 0.50 1 d PD . . F31 F 0.2103(8) -0.2103(8) 0.7500 0.35(15) Uiso 0.50 2 d SPD . . F32 F 0.2891(8) -0.2891(8) 0.7500 0.17(6) Uiso 0.50 2 d SPD . . F33 F 0.246(10) -0.254(10) 0.7020(6) 0.37(12) Uiso 0.50 1 d PD . . F34 F 0.1816(16) -0.3177(16) 0.754(8) 0.42(14) Uiso 0.50 1 d PD . . F41 F 0.379(4) -0.296(4) 0.542(3) 0.33(17) Uiso 0.33 1 d PD . . F42 F 0.491(3) -0.176(3) 0.490(2) 0.09(4) Uiso 0.33 1 d PD . . F43 F 0.468(5) -0.277(5) 0.509(3) 0.300 Uiso 0.33 1 d PD . . F44 F 0.392(4) -0.263(5) 0.4786(18) 0.20(8) Uiso 0.33 1 d PD . . F45 F 0.391(6) -0.198(6) 0.527(4) 0.5(3) Uiso 0.33 1 d PD . . F46 F 0.476(4) -0.214(5) 0.5606(17) 0.17(7) Uiso 0.33 1 d PD . . F51 F 0.118(4) 0.008(3) 0.730(4) 0.300 Uiso 0.50 1 d PD . . F52 F 0.089(6) -0.097(6) 0.724(3) 0.300 Uiso 0.50 1 d PD . . F53 F 0.018(5) -0.064(7) 0.709(2) 0.300 Uiso 0.50 1 d PD . . N1 N 0.4605(13) 0.1203(16) 0.6033(9) 0.062(15) Uani 1 1 d GU . . C2 C 0.5132(17) 0.1221(15) 0.6087(10) 0.078(18) Uani 1 1 d GU . . H2A H 0.5139 0.0870 0.6125 0.094 Uiso 1 1 calc R . . C3 C 0.5650(13) 0.1753(19) 0.6086(11) 0.059(16) Uani 1 1 d GU . . H3A H 0.6011 0.1765 0.6123 0.071 Uiso 1 1 calc R . . C4 C 0.5640(16) 0.2266(14) 0.6030(11) 0.079(18) Uani 1 1 d GU . . C5 C 0.511(2) 0.2248(16) 0.5975(12) 0.081(18) Uani 1 1 d GU . . H5A H 0.5105 0.2599 0.5937 0.097 Uiso 1 1 calc R . . C6 C 0.4594(15) 0.172(2) 0.5977(11) 0.10(2) Uani 1 1 d GU . . H6A H 0.4234 0.1704 0.5940 0.124 Uiso 1 1 calc R . . C7 C 0.617(4) 0.284(3) 0.5995(19) 0.075(18) Uani 1 1 d U . . N8 N 0.617(3) 0.334(3) 0.5998(13) 0.075(17) Uani 1 1 d U . . C21 C 0.367(3) -0.112(3) 0.499(2) 0.21(5) Uiso 1 1 d D . . H21A H 0.4031 -0.0929 0.5134 0.250 Uiso 1 1 calc R . . H21B H 0.3413 -0.1508 0.5096 0.250 Uiso 1 1 calc R . . C23 C 0.374(2) -0.015(3) 0.4704(16) 0.20(5) Uiso 1 1 d D . . H23A H 0.3737 -0.0339 0.4479 0.236 Uiso 1 1 calc R . . H23B H 0.3540 0.0083 0.4656 0.236 Uiso 1 1 calc R . . C25 C 0.269(2) -0.114(3) 0.4752(18) 0.21(5) Uiso 1 1 d D . . H25A H 0.2459 -0.0946 0.4723 0.246 Uiso 1 1 calc R . . H25B H 0.2828 -0.1177 0.4512 0.246 Uiso 1 1 calc R . . C31 C 0.259(3) 0.1331(19) 0.575(3) 0.23(6) Uiso 1 1 d D . . H31A H 0.2820 0.1431 0.5527 0.277 Uiso 1 1 calc R A 1 H31B H 0.2322 0.1491 0.5732 0.277 Uiso 1 1 calc R A 1 C33 C 0.160(2) 0.051(4) 0.6075(16) 0.24(6) Uiso 1 1 d D . . H33A H 0.1388 0.0677 0.5947 0.287 Uiso 1 1 calc R B 1 H33B H 0.1320 0.0101 0.6130 0.287 Uiso 1 1 calc R B 1 C35 C 0.178(3) 0.041(4) 0.5371(12) 0.34(10) Uiso 1 1 d D . . H35A H 0.1460 -0.0002 0.5363 0.406 Uiso 1 1 calc R F . H35B H 0.1601 0.0660 0.5353 0.406 Uiso 1 1 calc R . . C43A C 0.116(6) -0.207(6) 0.6632(17) 0.20(7) Uiso 0.75 1 d PD C 1 H43A H 0.0974 -0.2485 0.6691 0.238 Uiso 0.75 1 calc PR C 1 H43B H 0.1476 -0.1850 0.6807 0.238 Uiso 0.75 1 calc PR C 1 C45A C 0.156(9) -0.258(6) 0.618(3) 0.2(2) Uiso 0.25 1 d PD C 1 H45A H 0.1175 -0.2937 0.6193 0.226 Uiso 0.25 1 calc PR C 1 H45B H 0.1743 -0.2588 0.5951 0.226 Uiso 0.25 1 calc PR C 1 C41B C 0.129(5) -0.259(3) 0.645(3) 0.24(13) Uiso 0.50 1 d PD C 2 H41C H 0.0861 -0.2846 0.6454 0.292 Uiso 0.50 1 calc PR C 2 H41D H 0.1458 -0.2808 0.6334 0.292 Uiso 0.50 1 calc PR C 2 C43B C 0.118(4) -0.232(4) 0.5772(16) 0.17(6) Uiso 0.75 1 d PD C 2 H43D H 0.1162 -0.2044 0.5601 0.202 Uiso 0.75 1 calc PR C 2 H43E H 0.1452 -0.2439 0.5672 0.202 Uiso 0.75 1 calc PR C 2 C45B C 0.084(4) -0.189(6) 0.632(2) 0.19(7) Uiso 0.75 1 d PD C 2 H45C H 0.0529 -0.2270 0.6398 0.225 Uiso 0.75 1 calc PR C 2 H45D H 0.0951 -0.1609 0.6517 0.225 Uiso 0.75 1 calc PR C 2 C51 C 0.428(4) -0.121(5) 0.6875(12) 0.33(9) Uiso 1 1 d D . . H51A H 0.4058 -0.1109 0.7042 0.395 Uiso 1 1 calc R . . H51B H 0.4204 -0.1606 0.6932 0.395 Uiso 1 1 calc R . . C53 C 0.476(2) -0.092(3) 0.622(2) 0.21(6) Uiso 1 1 d D . . H53A H 0.4920 -0.1177 0.6282 0.254 Uiso 1 1 calc R . . H53B H 0.4712 -0.0941 0.5954 0.254 Uiso 1 1 calc R . . C55 C 0.377(4) -0.1954(18) 0.632(3) 0.34(10) Uiso 1 1 d D . . H55A H 0.3951 -0.2113 0.6483 0.412 Uiso 1 1 calc R D 1 H55B H 0.3344 -0.2167 0.6369 0.412 Uiso 1 1 calc R D 1 C61 C 0.281(3) -0.045(2) 0.7552(18) 0.19(5) Uiso 1 1 d D . . H61A H 0.3108 -0.0570 0.7555 0.226 Uiso 1 1 calc R E 1 H61B H 0.2814 -0.0283 0.7790 0.226 Uiso 1 1 calc R E 1 C63 C 0.364(2) 0.068(2) 0.7450(18) 0.22(6) Uiso 1 1 d D . . H63A H 0.3517 0.0764 0.7682 0.268 Uiso 1 1 calc R H . H63B H 0.3920 0.0544 0.7501 0.268 Uiso 1 1 calc R . . C65 C 0.250(3) 0.034(4) 0.734(2) 0.20(5) Uiso 1 1 d D . . H65A H 0.2469 0.0563 0.7138 0.239 Uiso 1 1 calc R H . H65B H 0.2116 -0.0012 0.7373 0.239 Uiso 1 1 calc R . . C22 C 0.383(6) -0.121(6) 0.461(3) 0.29(8) Uiso 1 1 d D . . H22A H 0.4017 -0.1451 0.4625 0.432 Uiso 1 1 calc R . . H22B H 0.4102 -0.0832 0.4508 0.432 Uiso 1 1 calc R . . H22C H 0.3478 -0.1408 0.4468 0.432 Uiso 1 1 calc R . . C24 C 0.437(2) 0.028(3) 0.481(2) 0.19(5) Uiso 1 1 d D . . H24A H 0.4560 0.0565 0.4621 0.278 Uiso 1 1 calc R . . H24B H 0.4572 0.0059 0.4848 0.278 Uiso 1 1 calc R . . H24C H 0.4373 0.0477 0.5032 0.278 Uiso 1 1 calc R . . C26 C 0.229(3) -0.176(3) 0.490(3) 0.23(6) Uiso 1 1 d D . . H26A H 0.1971 -0.1977 0.4734 0.352 Uiso 1 1 calc R . . H26B H 0.2139 -0.1728 0.5131 0.352 Uiso 1 1 calc R . . H26C H 0.2519 -0.1955 0.4929 0.352 Uiso 1 1 calc R . . C32A C 0.300(9) 0.162(4) 0.606(5) 0.27(15) Uiso 0.50 1 d PD F 1 H32A H 0.3217 0.2041 0.6031 0.407 Uiso 0.50 1 calc PR F 1 H32B H 0.3277 0.1473 0.6078 0.407 Uiso 0.50 1 calc PR F 1 H32C H 0.2776 0.1522 0.6286 0.407 Uiso 0.50 1 calc PR F 1 C34A C 0.184(4) 0.085(5) 0.643(2) 0.15(6) Uiso 0.70 1 d PD F 1 H34A H 0.1520 0.0815 0.6572 0.230 Uiso 0.70 1 calc PR F 1 H34B H 0.2112 0.1262 0.6374 0.230 Uiso 0.70 1 calc PR F 1 H34C H 0.2049 0.0687 0.6556 0.230 Uiso 0.70 1 calc PR F 1 C32B C 0.225(6) 0.162(3) 0.561(4) 0.12(6) Uiso 0.50 1 d PD F 2 H32D H 0.2507 0.2042 0.5604 0.182 Uiso 0.50 1 calc PR F 2 H32E H 0.1924 0.1527 0.5777 0.182 Uiso 0.50 1 calc PR F 2 H32F H 0.2096 0.1471 0.5376 0.182 Uiso 0.50 1 calc PR F 2 C34B C 0.106(5) -0.009(5) 0.609(6) 0.14(12) Uiso 0.30 1 d PD F 2 H34D H 0.0765 -0.0081 0.6245 0.204 Uiso 0.30 1 calc PR F 2 H34E H 0.1159 -0.0374 0.6181 0.204 Uiso 0.30 1 calc PR F 2 H34F H 0.0893 -0.0207 0.5849 0.204 Uiso 0.30 1 calc PR F 2 C36 C 0.219(4) 0.053(4) 0.5053(12) 0.16(4) Uiso 1 1 d D F . H36A H 0.1962 0.0415 0.4832 0.242 Uiso 1 1 calc R . . H36B H 0.2387 0.0303 0.5080 0.242 Uiso 1 1 calc R . . H36C H 0.2478 0.0945 0.5044 0.242 Uiso 1 1 calc R . . C44A C 0.071(6) -0.187(8) 0.667(4) 0.26(9) Uiso 0.75 1 d PD C 1 H44A H 0.0453 -0.2071 0.6875 0.387 Uiso 0.75 1 calc PR C 1 H44B H 0.0470 -0.1971 0.6454 0.387 Uiso 0.75 1 calc PR C 1 H44C H 0.0904 -0.1450 0.6709 0.387 Uiso 0.75 1 calc PR C 1 C46A C 0.194(9) -0.259(8) 0.649(6) 0.21(11) Uiso 0.50 1 d PD C 1 H46A H 0.1921 -0.2967 0.6493 0.308 Uiso 0.50 1 calc PR C 1 H46B H 0.1802 -0.2518 0.6712 0.308 Uiso 0.50 1 calc PR C 1 H46C H 0.2348 -0.2281 0.6447 0.308 Uiso 0.50 1 calc PR C 1 C42B C 0.151(12) -0.246(7) 0.684(3) 0.28(16) Uiso 0.50 1 d PD C 2 H42D H 0.1471 -0.2816 0.6944 0.426 Uiso 0.50 1 calc PR C 2 H42E H 0.1277 -0.2334 0.6971 0.426 Uiso 0.50 1 calc PR C 2 H42F H 0.1919 -0.2155 0.6837 0.426 Uiso 0.50 1 calc PR C 2 C44B C 0.058(12) -0.286(15) 0.581(5) 0.4(4) Uiso 0.30 1 d PD C 2 H44D H 0.0486 -0.3100 0.5595 0.540 Uiso 0.30 1 calc PR C 2 H44E H 0.0285 -0.2734 0.5835 0.540 Uiso 0.30 1 calc PR C 2 H44F H 0.0566 -0.3081 0.6019 0.540 Uiso 0.30 1 calc PR C 2 C46B C 0.062(4) -0.168(6) 0.601(3) 0.23(6) Uiso 0.95 1 d PD C 2 H46D H 0.0218 -0.1766 0.6059 0.349 Uiso 0.95 1 calc PR C 2 H46E H 0.0619 -0.1874 0.5787 0.349 Uiso 0.95 1 calc PR C 2 H46F H 0.0868 -0.1254 0.5978 0.349 Uiso 0.95 1 calc PR C 2 C52 C 0.494(4) -0.077(6) 0.692(3) 0.300 Uiso 1 1 d D . . H52A H 0.5049 -0.0782 0.7171 0.450 Uiso 1 1 calc R . . H52B H 0.5018 -0.0381 0.6863 0.450 Uiso 1 1 calc R . . H52C H 0.5163 -0.0883 0.6766 0.450 Uiso 1 1 calc R . . C54 C 0.520(2) -0.029(3) 0.633(2) 0.16(4) Uiso 1 1 d D . . H54A H 0.5568 -0.0163 0.6204 0.242 Uiso 1 1 calc R . . H54B H 0.5255 -0.0275 0.6584 0.242 Uiso 1 1 calc R . . H54C H 0.5041 -0.0039 0.6258 0.242 Uiso 1 1 calc R . . C56A C 0.388(14) -0.206(6) 0.594(4) 0.25(17) Uiso 0.40 1 d PD G 1 H56A H 0.3724 -0.2477 0.5898 0.382 Uiso 0.40 1 calc PR G 1 H56B H 0.4296 -0.1845 0.5886 0.382 Uiso 0.40 1 calc PR G 1 H56C H 0.3677 -0.1924 0.5775 0.382 Uiso 0.40 1 calc PR G 1 C56B C 0.313(5) -0.234(4) 0.643(7) 0.35(17) Uiso 0.60 1 d PD G 2 H56D H 0.3007 -0.2748 0.6377 0.528 Uiso 0.60 1 calc PR G 2 H56E H 0.2888 -0.2226 0.6287 0.528 Uiso 0.60 1 calc PR G 2 H56F H 0.3081 -0.2291 0.6680 0.528 Uiso 0.60 1 calc PR G 2 C62A C 0.221(4) -0.098(3) 0.749(3) 0.18(6) Uiso 0.80 1 d PD H 1 H62A H 0.2117 -0.1259 0.7684 0.266 Uiso 0.80 1 calc PR H 1 H62B H 0.2215 -0.1166 0.7263 0.266 Uiso 0.80 1 calc PR H 1 H62C H 0.1917 -0.0860 0.7476 0.266 Uiso 0.80 1 calc PR H 1 C62B C 0.32(2) -0.07(2) 0.754(11) 0.2(3) Uiso 0.20 1 d PD H 2 H62D H 0.3040 -0.1052 0.7719 0.374 Uiso 0.20 1 calc PR H 2 H62E H 0.3586 -0.0463 0.7576 0.374 Uiso 0.20 1 calc PR H 2 H62F H 0.3130 -0.0927 0.7300 0.374 Uiso 0.20 1 calc PR H 2 C64 C 0.396(3) 0.125(2) 0.724(2) 0.18(5) Uiso 1 1 d D H . H64A H 0.4303 0.1540 0.7373 0.274 Uiso 1 1 calc R . . H64B H 0.3698 0.1407 0.7198 0.274 Uiso 1 1 calc R . . H64C H 0.4088 0.1180 0.7009 0.274 Uiso 1 1 calc R . . C66 C 0.264(6) 0.071(6) 0.767(3) 0.33(10) Uiso 1 1 d D H . H66A H 0.2350 0.0835 0.7705 0.502 Uiso 1 1 calc R . . H66B H 0.3029 0.1060 0.7651 0.502 Uiso 1 1 calc R . . H66C H 0.2636 0.0487 0.7882 0.502 Uiso 1 1 calc R . . O1 O -0.075(8) -0.528(11) 0.735(6) 0.27(10) Uiso 0.50 1 d P . 3 O2 O -0.134(11) -0.571(10) 0.709(6) 0.31(11) Uiso 0.50 1 d P . 3 O3 O -0.261(6) -0.535(6) 0.693(4) 0.17(5) Uiso 0.50 1 d P I 3 O4 O -0.295(6) -0.605(6) 0.691(4) 0.17(6) Uiso 0.50 1 d P I 3 O5 O 0.0000 0.0000 0.642(8) 0.44(15) Uiso 1 3 d S J 3 O6 O 0.292(7) -0.409(6) 0.493(4) 0.16(5) Uiso 0.50 1 d P . 3 O7 O 0.3333 -0.3333 0.516(3) 0.15(4) Uiso 1 3 d S . 3 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 0.071(2) 0.059(2) 0.077(2) 0.0022(18) -0.0078(19) 0.026(2) Re2 0.086(3) 0.087(3) 0.076(2) -0.009(2) -0.011(2) 0.034(2) Re3 0.069(3) 0.080(3) 0.100(3) -0.001(2) -0.011(2) 0.029(2) Re4 0.082(3) 0.066(3) 0.101(3) -0.004(2) 0.002(2) 0.018(2) Re5 0.082(3) 0.068(3) 0.097(3) 0.005(2) -0.011(2) 0.032(2) Re6 0.090(3) 0.087(3) 0.075(2) -0.009(2) -0.002(2) 0.033(2) Se1 0.107(8) 0.102(8) 0.109(8) 0.031(6) 0.017(6) 0.030(6) Se2 0.111(8) 0.082(7) 0.136(9) -0.015(6) -0.006(7) 0.038(6) Se3 0.091(7) 0.076(7) 0.134(8) -0.009(6) -0.005(6) 0.040(6) Se4 0.085(7) 0.091(7) 0.118(8) -0.021(6) -0.034(6) 0.032(6) Se5 0.095(7) 0.090(7) 0.087(6) -0.002(5) -0.019(5) 0.035(6) Se6 0.087(7) 0.100(8) 0.131(8) -0.005(6) 0.008(6) 0.037(6) Se7 0.094(7) 0.085(7) 0.102(7) -0.008(5) -0.007(5) 0.053(6) Se8 0.075(6) 0.118(8) 0.095(7) 0.030(6) 0.001(5) 0.041(6) P2 0.12(2) 0.14(3) 0.094(19) -0.033(18) -0.011(18) 0.04(2) P3 0.11(2) 0.25(4) 0.16(3) 0.01(3) 0.00(2) 0.12(3) P4 0.15(3) 0.10(2) 0.16(3) -0.01(2) 0.03(2) 0.00(2) P5 0.12(2) 0.17(3) 0.18(3) 0.08(3) 0.01(2) 0.06(2) P6 0.18(3) 0.17(3) 0.10(2) -0.03(2) 0.03(2) 0.07(3) Sb1 0.154(7) 0.201(9) 0.108(6) -0.029(6) -0.020(5) 0.092(7) Sb2 0.143(14) 0.143(14) 0.15(3) 0.000 0.000 0.071(7) Sb3 0.42(5) 0.42(5) 0.29(4) 0.29(4) 0.29(4) 0.32(5) Sb4 0.25(4) 0.30(4) 0.18(2) -0.02(3) -0.01(2) 0.22(3) Sb5 0.29(5) 0.29(5) 1.105 0.19(7) 0.19(7) 0.22(5) F11 0.63(14) 0.34(4) 0.29(9) -0.12(6) -0.11(7) 0.39(8) F12 0.24(8) 0.20(3) 0.39(10) -0.06(5) -0.01(5) 0.11(5) F13 0.15(4) 0.62(11) 0.16(4) -0.17(6) 0.01(3) 0.08(7) F14 0.22(5) 0.34(8) 0.23(5) -0.02(6) -0.06(3) 0.20(6) F15 0.53(9) 0.71(14) 0.22(6) -0.21(8) -0.21(5) 0.52(11) F16 0.35(7) 0.32(7) 0.14(4) -0.07(5) 0.09(4) 0.05(7) N1 0.03(2) 0.08(2) 0.04(3) 0.03(3) -0.02(2) -0.01(2) C2 0.03(2) 0.07(2) 0.09(4) 0.02(3) -0.04(3) -0.008(17) C3 0.02(2) 0.06(2) 0.07(4) 0.00(3) -0.01(3) 0.001(17) C4 0.08(2) 0.07(2) 0.06(4) 0.03(3) -0.04(3) 0.019(18) C5 0.08(3) 0.08(2) 0.09(4) 0.01(3) 0.02(3) 0.04(2) C6 0.08(2) 0.10(3) 0.11(5) 0.01(4) -0.05(4) 0.03(2) C7 0.08(3) 0.06(2) 0.07(4) 0.00(3) 0.01(4) 0.03(2) N8 0.10(4) 0.07(2) 0.05(3) -0.04(3) 0.00(3) 0.04(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Re1 N1 2.17(3) . ? Re1 Se8 2.485(9) . ? Re1 Se5 2.494(9) . ? Re1 Se3 2.504(10) . ? Re1 Se7 2.508(9) . ? Re1 Re2 2.605(5) . ? Re1 Re6 2.609(5) . ? Re1 Re5 2.617(5) . ? Re1 Re3 2.621(5) . ? Re2 P2 2.45(2) . ? Re2 Se2 2.476(10) . ? Re2 Se7 2.498(9) . ? Re2 Se4 2.503(10) . ? Re2 Se8 2.515(10) . ? Re2 Re5 2.606(5) . ? Re2 Re4 2.630(5) . ? Re2 Re3 2.641(5) . ? Re3 P3 2.47(3) . ? Re3 Se3 2.494(10) . ? Re3 Se4 2.496(9) . ? Re3 Se6 2.499(10) . ? Re3 Se8 2.516(9) . ? Re3 Re6 2.620(5) . ? Re3 Re4 2.627(5) . ? Re4 P4 2.47(3) . ? Re4 Se1 2.495(10) . ? Re4 Se4 2.503(10) . ? Re4 Se2 2.515(11) . ? Re4 Se6 2.518(10) . ? Re4 Re6 2.630(5) . ? Re4 Re5 2.642(5) . ? Re5 P5 2.49(3) . ? Re5 Se5 2.492(9) . ? Re5 Se1 2.493(10) . ? Re5 Se2 2.499(10) . ? Re5 Se7 2.499(10) . ? Re5 Re6 2.634(5) . ? Re6 Se3 2.466(10) . ? Re6 Se6 2.489(10) . ? Re6 Se5 2.507(10) . ? Re6 Se1 2.509(10) . ? Re6 P6 2.51(2) . ? P2 C23 1.80(2) . ? P2 C21 1.80(2) . ? P2 C25 1.80(2) . ? P3 C33 1.80(2) . ? P3 C35 1.80(2) . ? P3 C31 1.81(2) . ? P4 C43A 1.81(2) . ? P4 C41B 1.81(2) . ? P4 C45A 1.81(2) . ? P4 C45B 1.81(2) . ? P4 C43B 1.81(2) . ? P5 C51 1.80(2) . ? P5 C55 1.81(2) . ? P5 C53 1.81(2) . ? P6 C65 1.79(2) . ? P6 C61 1.80(2) . ? P6 C63 1.80(2) . ? Sb1 F12 1.72(6) . ? Sb1 F13 1.73(4) . ? Sb1 F15 1.75(4) . ? Sb1 F16 1.80(6) . ? Sb1 F11 1.805(19) . ? Sb1 F14 1.83(5) . ? Sb2 Sb2 1.30(5) 7_556 ? Sb2 F21 1.54(11) . ? Sb2 F21 1.54(11) 3 ? Sb2 F21 1.54(11) 2 ? Sb2 F21 1.82(10) 8_556 ? Sb2 F21 1.82(10) 7_556 ? Sb2 F21 1.82(10) 9_556 ? Sb2 F22 1.83(2) . ? Sb2 F22 1.83(2) 3 ? Sb2 F22 1.83(2) 2 ? Sb3 F34 1.806(19) 4_556 ? Sb3 F34 1.806(19) . ? Sb3 F33 1.807(19) . ? Sb3 F33 1.807(19) 4_556 ? Sb3 F32 1.81(2) . ? Sb3 F31 1.81(2) . ? Sb4 F42 1.82(2) . ? Sb4 F44 1.82(2) . ? Sb4 F43 1.83(2) . ? Sb4 F46 1.83(2) . ? Sb4 O6 1.83(14) 2_545 ? Sb4 F45 1.83(2) . ? Sb4 F41 1.83(2) . ? Sb5 F52 1.84(2) . ? Sb5 F52 1.84(2) 4_556 ? Sb5 F51 1.84(2) . ? Sb5 F51 1.84(2) 4_556 ? Sb5 F53 1.84(2) . ? Sb5 F53 1.84(2) 4_556 ? F21 F22 1.31(12) . ? F21 F21 1.68(14) 8_556 ? F21 F21 1.68(14) 9_556 ? F21 Sb2 1.82(10) 7_556 ? F41 O7 1.47(12) . ? F43 O6 1.50(17) 2_545 ? F44 O6 1.37(16) 2_545 ? N1 C2 1.3900 . ? N1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 H2A 0.9500 . ? C3 C4 1.3900 . ? C3 H3A 0.9500 . ? C4 C5 1.3900 . ? C4 C7 1.47(8) . ? C5 C6 1.3900 . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 N8 1.31(8) 2_655 ? C7 N8 1.34(7) . ? N8 C7 1.31(8) 3_665 ? C21 C22 1.53(2) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C23 C24 1.53(2) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C25 C26 1.53(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C31 C32B 1.53(2) . ? C31 C32A 1.53(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C33 C34B 1.53(2) . ? C33 C34A 1.54(2) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C35 C36 1.54(2) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C43A C44A 1.53(2) . ? C43A H43A 0.9900 . ? C43A H43B 0.9900 . ? C45A C46A 1.53(2) . ? C45A H45A 0.9900 . ? C45A H45B 0.9900 . ? C41B C42B 1.53(2) . ? C41B H41C 0.9900 . ? C41B H41D 0.9900 . ? C43B C44B 1.53(2) . ? C43B H43D 0.9900 . ? C43B H43E 0.9900 . ? C45B C46B 1.53(2) . ? C45B H45C 0.9900 . ? C45B H45D 0.9900 . ? C51 C52 1.54(2) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C53 C54 1.54(2) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C55 C56B 1.53(2) . ? C55 C56A 1.53(2) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C61 C62A 1.53(2) . ? C61 C62B 1.53(2) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C63 C64 1.53(2) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C65 C66 1.52(2) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C34A H34A 0.9800 . ? C34A H34B 0.9800 . ? C34A H34C 0.9800 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? C34B H34D 0.9800 . ? C34B H34E 0.9800 . ? C34B H34F 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C44A H44A 0.9800 . ? C44A H44B 0.9800 . ? C44A H44C 0.9800 . ? C46A H46A 0.9800 . ? C46A H46B 0.9800 . ? C46A H46C 0.9800 . ? C42B H42D 0.9800 . ? C42B H42E 0.9800 . ? C42B H42F 0.9800 . ? C44B H44D 0.9800 . ? C44B H44E 0.9800 . ? C44B H44F 0.9800 . ? C46B H46D 0.9800 . ? C46B H46E 0.9800 . ? C46B H46F 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C56A H56A 0.9800 . ? C56A H56B 0.9800 . ? C56A H56C 0.9800 . ? C56B H56D 0.9800 . ? C56B H56E 0.9800 . ? C56B H56F 0.9800 . ? C62A H62A 0.9800 . ? C62A H62B 0.9800 . ? C62A H62C 0.9800 . ? C62B H62D 0.9800 . ? C62B H62E 0.9800 . ? C62B H62F 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? O1 O1 1.2(4) 6_546 ? O1 O2 1.7(3) . ? O3 O4 1.62(17) . ? O6 F44 1.37(16) 3_655 ? O6 F43 1.50(17) 3_655 ? O6 Sb4 1.83(14) 3_655 ? O7 F41 1.47(12) 2_545 ? O7 F41 1.47(12) 3_655 ? 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 Re1 Se8 91.7(10) . . ? N1 Re1 Se5 91.2(10) . . ? Se8 Re1 Se5 177.0(3) . . ? N1 Re1 Se3 91.5(13) . . ? Se8 Re1 Se3 90.5(3) . . ? Se5 Re1 Se3 89.8(3) . . ? N1 Re1 Se7 92.3(13) . . ? Se8 Re1 Se7 90.1(3) . . ? Se5 Re1 Se7 89.3(3) . . ? Se3 Re1 Se7 176.1(3) . . ? N1 Re1 Re2 135.7(10) . . ? Se8 Re1 Re2 59.2(2) . . ? Se5 Re1 Re2 118.2(2) . . ? Se3 Re1 Re2 118.9(3) . . ? Se7 Re1 Re2 58.5(2) . . ? N1 Re1 Re6 133.9(10) . . ? Se8 Re1 Re6 119.1(3) . . ? Se5 Re1 Re6 58.8(2) . . ? Se3 Re1 Re6 57.6(2) . . ? Se7 Re1 Re6 118.8(2) . . ? Re2 Re1 Re6 90.43(15) . . ? N1 Re1 Re5 134.9(12) . . ? Se8 Re1 Re5 119.0(3) . . ? Se5 Re1 Re5 58.3(2) . . ? Se3 Re1 Re5 118.1(3) . . ? Se7 Re1 Re5 58.3(2) . . ? Re2 Re1 Re5 59.87(13) . . ? Re6 Re1 Re5 60.52(13) . . ? N1 Re1 Re3 134.5(12) . . ? Se8 Re1 Re3 59.0(2) . . ? Se5 Re1 Re3 118.9(3) . . ? Se3 Re1 Re3 58.2(2) . . ? Se7 Re1 Re3 119.2(2) . . ? Re2 Re1 Re3 60.71(13) . . ? Re6 Re1 Re3 60.11(13) . . ? Re5 Re1 Re3 90.62(15) . . ? P2 Re2 Se2 91.6(8) . . ? P2 Re2 Se7 89.0(7) . . ? Se2 Re2 Se7 90.3(3) . . ? P2 Re2 Se4 94.5(7) . . ? Se2 Re2 Se4 90.2(3) . . ? Se7 Re2 Se4 176.4(3) . . ? P2 Re2 Se8 91.9(8) . . ? Se2 Re2 Se8 176.4(4) . . ? Se7 Re2 Se8 89.7(3) . . ? Se4 Re2 Se8 89.6(3) . . ? P2 Re2 Re1 133.0(7) . . ? Se2 Re2 Re1 119.1(3) . . ? Se7 Re2 Re1 58.8(2) . . ? Se4 Re2 Re1 117.9(3) . . ? Se8 Re2 Re1 58.0(2) . . ? P2 Re2 Re5 132.9(8) . . ? Se2 Re2 Re5 58.8(3) . . ? Se7 Re2 Re5 58.6(2) . . ? Se4 Re2 Re5 118.9(3) . . ? Se8 Re2 Re5 118.3(2) . . ? Re1 Re2 Re5 60.30(12) . . ? P2 Re2 Re4 136.8(7) . . ? Se2 Re2 Re4 58.9(3) . . ? Se7 Re2 Re4 119.2(3) . . ? Se4 Re2 Re4 58.3(3) . . ? Se8 Re2 Re4 118.1(3) . . ? Re1 Re2 Re4 90.13(14) . . ? Re5 Re2 Re4 60.61(14) . . ? P2 Re2 Re3 136.6(8) . . ? Se2 Re2 Re3 118.7(3) . . ? Se7 Re2 Re3 118.8(2) . . ? Se4 Re2 Re3 58.0(2) . . ? Se8 Re2 Re3 58.4(2) . . ? Re1 Re2 Re3 59.95(13) . . ? Re5 Re2 Re3 90.43(15) . . ? Re4 Re2 Re3 59.78(13) . . ? P3 Re3 Se3 91.6(9) . . ? P3 Re3 Se4 93.1(9) . . ? Se3 Re3 Se4 175.3(3) . . ? P3 Re3 Se6 92.0(8) . . ? Se3 Re3 Se6 88.6(3) . . ? Se4 Re3 Se6 91.3(3) . . ? P3 Re3 Se8 92.4(8) . . ? Se3 Re3 Se8 90.1(3) . . ? Se4 Re3 Se8 89.7(3) . . ? Se6 Re3 Se8 175.4(3) . . ? P3 Re3 Re6 134.5(7) . . ? Se3 Re3 Re6 57.6(2) . . ? Se4 Re3 Re6 118.6(3) . . ? Se6 Re3 Re6 58.1(3) . . ? Se8 Re3 Re6 117.5(2) . . ? P3 Re3 Re1 134.6(8) . . ? Se3 Re3 Re1 58.6(2) . . ? Se4 Re3 Re1 117.6(3) . . ? Se6 Re3 Re1 117.8(3) . . ? Se8 Re3 Re1 57.8(2) . . ? Re6 Re3 Re1 59.72(13) . . ? P3 Re3 Re4 135.5(8) . . ? Se3 Re3 Re4 117.8(3) . . ? Se4 Re3 Re4 58.4(2) . . ? Se6 Re3 Re4 58.8(3) . . ? Se8 Re3 Re4 118.2(3) . . ? Re6 Re3 Re4 60.18(13) . . ? Re1 Re3 Re4 89.84(15) . . ? P3 Re3 Re2 136.1(7) . . ? Se3 Re3 Re2 117.9(3) . . ? Se4 Re3 Re2 58.2(2) . . ? Se6 Re3 Re2 118.6(3) . . ? Se8 Re3 Re2 58.3(2) . . ? Re6 Re3 Re2 89.41(15) . . ? Re1 Re3 Re2 59.33(13) . . ? Re4 Re3 Re2 59.90(14) . . ? P4 Re4 Se1 93.9(9) . . ? P4 Re4 Se4 91.0(8) . . ? Se1 Re4 Se4 175.0(3) . . ? P4 Re4 Se2 92.7(9) . . ? Se1 Re4 Se2 89.6(4) . . ? Se4 Re4 Se2 89.3(3) . . ? P4 Re4 Se6 92.6(9) . . ? Se1 Re4 Se6 89.9(4) . . ? Se4 Re4 Se6 90.7(3) . . ? Se2 Re4 Se6 174.8(3) . . ? P4 Re4 Re3 133.8(9) . . ? Se1 Re4 Re3 118.3(3) . . ? Se4 Re4 Re3 58.2(2) . . ? Se2 Re4 Re3 117.8(3) . . ? Se6 Re4 Re3 58.1(2) . . ? P4 Re4 Re2 134.2(8) . . ? Se1 Re4 Re2 117.2(3) . . ? Se4 Re4 Re2 58.3(2) . . ? Se2 Re4 Re2 57.5(3) . . ? Se6 Re4 Re2 118.3(3) . . ? Re3 Re4 Re2 60.32(14) . . ? P4 Re4 Re6 136.4(8) . . ? Se1 Re4 Re6 58.5(3) . . ? Se4 Re4 Re6 117.9(3) . . ? Se2 Re4 Re6 117.8(3) . . ? Se6 Re4 Re6 57.8(2) . . ? Re3 Re4 Re6 59.78(13) . . ? Re2 Re4 Re6 89.42(15) . . ? P4 Re4 Re5 136.2(9) . . ? Se1 Re4 Re5 58.0(2) . . ? Se4 Re4 Re5 117.5(3) . . ? Se2 Re4 Re5 57.9(2) . . ? Se6 Re4 Re5 117.7(3) . . ? Re3 Re4 Re5 89.95(15) . . ? Re2 Re4 Re5 59.24(13) . . ? Re6 Re4 Re5 59.94(14) . . ? P5 Re5 Se5 94.0(9) . . ? P5 Re5 Se1 92.9(7) . . ? Se5 Re5 Se1 90.3(3) . . ? P5 Re5 Se2 90.3(9) . . ? Se5 Re5 Se2 175.7(4) . . ? Se1 Re5 Se2 90.0(4) . . ? P5 Re5 Se7 91.1(7) . . ? Se5 Re5 Se7 89.6(3) . . ? Se1 Re5 Se7 176.0(3) . . ? Se2 Re5 Se7 89.8(3) . . ? P5 Re5 Re2 133.0(9) . . ? Se5 Re5 Re2 118.2(3) . . ? Se1 Re5 Re2 118.2(3) . . ? Se2 Re5 Re2 58.0(3) . . ? Se7 Re5 Re2 58.5(2) . . ? P5 Re5 Re1 136.2(7) . . ? Se5 Re5 Re1 58.4(2) . . ? Se1 Re5 Re1 118.1(3) . . ? Se2 Re5 Re1 117.8(3) . . ? Se7 Re5 Re1 58.7(2) . . ? Re2 Re5 Re1 59.83(13) . . ? P5 Re5 Re6 137.1(9) . . ? Se5 Re5 Re6 58.5(2) . . ? Se1 Re5 Re6 58.5(3) . . ? Se2 Re5 Re6 118.3(3) . . ? Se7 Re5 Re6 118.2(2) . . ? Re2 Re5 Re6 89.87(15) . . ? Re1 Re5 Re6 59.60(13) . . ? P5 Re5 Re4 134.2(7) . . ? Se5 Re5 Re4 118.3(3) . . ? Se1 Re5 Re4 58.0(3) . . ? Se2 Re5 Re4 58.5(3) . . ? Se7 Re5 Re4 118.7(2) . . ? Re2 Re5 Re4 60.15(13) . . ? Re1 Re5 Re4 89.59(15) . . ? Re6 Re5 Re4 59.81(13) . . ? Se3 Re6 Se6 89.5(3) . . ? Se3 Re6 Se5 90.4(3) . . ? Se6 Re6 Se5 176.3(3) . . ? Se3 Re6 Se1 176.0(4) . . ? Se6 Re6 Se1 90.3(3) . . ? Se5 Re6 Se1 89.6(3) . . ? Se3 Re6 P6 90.9(8) . . ? Se6 Re6 P6 94.4(8) . . ? Se5 Re6 P6 89.3(8) . . ? Se1 Re6 P6 93.1(8) . . ? Se3 Re6 Re1 59.1(2) . . ? Se6 Re6 Re1 118.7(3) . . ? Se5 Re6 Re1 58.3(2) . . ? Se1 Re6 Re1 117.8(3) . . ? P6 Re6 Re1 132.6(8) . . ? Se3 Re6 Re3 58.7(2) . . ? Se6 Re6 Re3 58.5(3) . . ? Se5 Re6 Re3 118.5(3) . . ? Se1 Re6 Re3 118.0(3) . . ? P6 Re6 Re3 136.4(8) . . ? Re1 Re6 Re3 60.17(13) . . ? Se3 Re6 Re4 118.7(3) . . ? Se6 Re6 Re4 58.9(3) . . ? Se5 Re6 Re4 118.2(3) . . ? Se1 Re6 Re4 58.0(3) . . ? P6 Re6 Re4 137.4(8) . . ? Re1 Re6 Re4 90.01(14) . . ? Re3 Re6 Re4 60.04(13) . . ? Se3 Re6 Re5 118.9(3) . . ? Se6 Re6 Re5 119.1(3) . . ? Se5 Re6 Re5 57.9(2) . . ? Se1 Re6 Re5 57.9(3) . . ? P6 Re6 Re5 133.2(8) . . ? Re1 Re6 Re5 59.88(13) . . ? Re3 Re6 Re5 90.29(15) . . ? Re4 Re6 Re5 60.25(13) . . ? Re5 Se1 Re4 64.0(3) . . ? Re5 Se1 Re6 63.6(2) . . ? Re4 Se1 Re6 63.4(3) . . ? Re2 Se2 Re5 63.2(2) . . ? Re2 Se2 Re4 63.6(3) . . ? Re5 Se2 Re4 63.6(3) . . ? Re6 Se3 Re3 63.8(2) . . ? Re6 Se3 Re1 63.3(2) . . ? Re3 Se3 Re1 63.3(2) . . ? Re3 Se4 Re2 63.8(2) . . ? Re3 Se4 Re4 63.4(2) . . ? Re2 Se4 Re4 63.4(2) . . ? Re5 Se5 Re1 63.3(2) . . ? Re5 Se5 Re6 63.6(2) . . ? Re1 Se5 Re6 62.9(2) . . ? Re6 Se6 Re3 63.4(2) . . ? Re6 Se6 Re4 63.4(3) . . ? Re3 Se6 Re4 63.1(3) . . ? Re2 Se7 Re5 62.9(2) . . ? Re2 Se7 Re1 62.7(2) . . ? Re5 Se7 Re1 63.0(2) . . ? Re1 Se8 Re2 62.8(2) . . ? Re1 Se8 Re3 63.2(2) . . ? Re2 Se8 Re3 63.3(2) . . ? C23 P2 C21 98.6(14) . . ? C23 P2 C25 98.1(14) . . ? C21 P2 C25 98.2(14) . . ? C23 P2 Re2 124(3) . . ? C21 P2 Re2 113(3) . . ? C25 P2 Re2 120(3) . . ? C33 P3 C35 98.4(14) . . ? C33 P3 C31 97.5(14) . . ? C35 P3 C31 97.4(14) . . ? C33 P3 Re3 119(3) . . ? C35 P3 Re3 123(3) . . ? C31 P3 Re3 116(3) . . ? C43A P4 C41B 57(5) . . ? C43A P4 C45A 97.0(15) . . ? C41B P4 C45A 40(5) . . ? C43A P4 C45B 54(4) . . ? C41B P4 C45B 97.0(14) . . ? C45A P4 C45B 130(7) . . ? C43A P4 C43B 132(6) . . ? C41B P4 C43B 96.7(14) . . ? C45A P4 C43B 72(6) . . ? C45B P4 C43B 96.6(14) . . ? C43A P4 Re4 112(5) . . ? C41B P4 Re4 129(4) . . ? C45A P4 Re4 113(7) . . ? C45B P4 Re4 116(4) . . ? C43B P4 Re4 116(4) . . ? C51 P5 C55 97.7(14) . . ? C51 P5 C53 97.1(14) . . ? C55 P5 C53 97.0(14) . . ? C51 P5 Re5 123(5) . . ? C55 P5 Re5 121(4) . . ? C53 P5 Re5 116(3) . . ? C65 P6 C61 98.2(14) . . ? C65 P6 C63 98.2(14) . . ? C61 P6 C63 97.9(14) . . ? C65 P6 Re6 117(3) . . ? C61 P6 Re6 118(3) . . ? C63 P6 Re6 123(3) . . ? F12 Sb1 F13 93(3) . . ? F12 Sb1 F15 93(2) . . ? F13 Sb1 F15 91(2) . . ? F12 Sb1 F16 87(3) . . ? F13 Sb1 F16 179(3) . . ? F15 Sb1 F16 89(2) . . ? F12 Sb1 F11 176(3) . . ? F13 Sb1 F11 89.9(17) . . ? F15 Sb1 F11 90.5(18) . . ? F16 Sb1 F11 90(2) . . ? F12 Sb1 F14 89(3) . . ? F13 Sb1 F14 89(2) . . ? F15 Sb1 F14 178(3) . . ? F16 Sb1 F14 90(3) . . ? F11 Sb1 F14 88(2) . . ? Sb2 Sb2 F21 79(5) 7_556 . ? Sb2 Sb2 F21 79(5) 7_556 3 ? F21 Sb2 F21 117(3) . 3 ? Sb2 Sb2 F21 79(5) 7_556 2 ? F21 Sb2 F21 117(3) . 2 ? F21 Sb2 F21 117(3) 3 2 ? Sb2 Sb2 F21 56(4) 7_556 8_556 ? F21 Sb2 F21 59(3) . 8_556 ? F21 Sb2 F21 59(3) 3 8_556 ? F21 Sb2 F21 135(4) 2 8_556 ? Sb2 Sb2 F21 56(4) 7_556 7_556 ? F21 Sb2 F21 135(4) . 7_556 ? F21 Sb2 F21 59(3) 3 7_556 ? F21 Sb2 F21 59(3) 2 7_556 ? F21 Sb2 F21 92(5) 8_556 7_556 ? Sb2 Sb2 F21 56(4) 7_556 9_556 ? F21 Sb2 F21 59(3) . 9_556 ? F21 Sb2 F21 135(4) 3 9_556 ? F21 Sb2 F21 59(3) 2 9_556 ? F21 Sb2 F21 92(5) 8_556 9_556 ? F21 Sb2 F21 92(5) 7_556 9_556 ? Sb2 Sb2 F22 124(4) 7_556 . ? F21 Sb2 F22 45(4) . . ? F21 Sb2 F22 117(7) 3 . ? F21 Sb2 F22 124(7) 2 . ? F21 Sb2 F22 86(6) 8_556 . ? F21 Sb2 F22 177(6) 7_556 . ? F21 Sb2 F22 91(6) 9_556 . ? Sb2 Sb2 F22 124(4) 7_556 3 ? F21 Sb2 F22 124(7) . 3 ? F21 Sb2 F22 45(4) 3 3 ? F21 Sb2 F22 117(7) 2 3 ? F21 Sb2 F22 91(6) 8_556 3 ? F21 Sb2 F22 86(6) 7_556 3 ? F21 Sb2 F22 177(6) 9_556 3 ? F22 Sb2 F22 92(5) . 3 ? Sb2 Sb2 F22 124(4) 7_556 2 ? F21 Sb2 F22 117(7) . 2 ? F21 Sb2 F22 124(7) 3 2 ? F21 Sb2 F22 45(4) 2 2 ? F21 Sb2 F22 177(6) 8_556 2 ? F21 Sb2 F22 91(6) 7_556 2 ? F21 Sb2 F22 86(6) 9_556 2 ? F22 Sb2 F22 92(5) . 2 ? F22 Sb2 F22 92(5) 3 2 ? F34 Sb3 F34 180(3) 4_556 . ? F34 Sb3 F33 89(10) 4_556 . ? F34 Sb3 F33 91(10) . . ? F34 Sb3 F33 91(10) 4_556 4_556 ? F34 Sb3 F33 89(10) . 4_556 ? F33 Sb3 F33 180(3) . 4_556 ? F34 Sb3 F32 90.1(14) 4_556 . ? F34 Sb3 F32 90.1(14) . . ? F33 Sb3 F32 89.9(14) . . ? F33 Sb3 F32 89.9(14) 4_556 . ? F34 Sb3 F31 89.9(14) 4_556 . ? F34 Sb3 F31 89.9(14) . . ? F33 Sb3 F31 90.1(14) . . ? F33 Sb3 F31 90.1(14) 4_556 . ? F32 Sb3 F31 180.000(2) . . ? F42 Sb4 F44 87.6(19) . . ? F42 Sb4 F43 87.0(19) . . ? F44 Sb4 F43 86.5(15) . . ? F42 Sb4 F46 99(3) . . ? F44 Sb4 F46 170(3) . . ? F43 Sb4 F46 86.8(19) . . ? F42 Sb4 O6 104(6) . 2_545 ? F44 Sb4 O6 44(5) . 2_545 ? F43 Sb4 O6 48(5) . 2_545 ? F46 Sb4 O6 127(5) . 2_545 ? F42 Sb4 F45 99(3) . . ? F44 Sb4 F45 86(2) . . ? F43 Sb4 F45 170(3) . . ? F46 Sb4 F45 99(3) . . ? O6 Sb4 F45 122(6) 2_545 . ? F42 Sb4 F41 171(3) . . ? F44 Sb4 F41 86.2(15) . . ? F43 Sb4 F41 86.3(15) . . ? F46 Sb4 F41 86.4(19) . . ? O6 Sb4 F41 67(6) 2_545 . ? F45 Sb4 F41 86(2) . . ? F52 Sb5 F52 64(9) . 4_556 ? F52 Sb5 F51 85.1(19) . . ? F52 Sb5 F51 104(8) 4_556 . ? F52 Sb5 F51 104(8) . 4_556 ? F52 Sb5 F51 85.1(19) 4_556 4_556 ? F51 Sb5 F51 169(9) . 4_556 ? F52 Sb5 F53 85.2(19) . . ? F52 Sb5 F53 146(9) 4_556 . ? F51 Sb5 F53 85.4(19) . . ? F51 Sb5 F53 90(4) 4_556 . ? F52 Sb5 F53 146(9) . 4_556 ? F52 Sb5 F53 85.2(19) 4_556 4_556 ? F51 Sb5 F53 90(4) . 4_556 ? F51 Sb5 F53 85.4(19) 4_556 4_556 ? F53 Sb5 F53 128(9) . 4_556 ? F22 F21 Sb2 79(6) . . ? F22 F21 F21 112(10) . 8_556 ? Sb2 F21 F21 68.8(14) . 8_556 ? F22 F21 F21 120(10) . 9_556 ? Sb2 F21 F21 68.8(15) . 9_556 ? F21 F21 F21 102(9) 8_556 9_556 ? F22 F21 Sb2 124(8) . 7_556 ? Sb2 F21 Sb2 45(4) . 7_556 ? F21 F21 Sb2 52(4) 8_556 7_556 ? F21 F21 Sb2 52(4) 9_556 7_556 ? F21 F22 Sb2 56(5) . . ? O7 F41 Sb4 109(5) . . ? O6 F43 Sb4 66(6) 2_545 . ? O6 F44 Sb4 68(6) 2_545 . ? C2 N1 C6 120.00(5) . . ? C2 N1 Re1 120(2) . . ? C6 N1 Re1 120(2) . . ? C3 C2 N1 120.0 . . ? C3 C2 H2A 120.0 . . ? N1 C2 H2A 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 H3A 120.0 . . ? C2 C3 H3A 120.0 . . ? C3 C4 C5 120.0 . . ? C3 C4 C7 123(5) . . ? C5 C4 C7 117(5) . . ? C4 C5 C6 120.0 . . ? C4 C5 H5A 120.0 . . ? C6 C5 H5A 120.0 . . ? C5 C6 N1 120.0 . . ? C5 C6 H6A 120.0 . . ? N1 C6 H6A 120.0 . . ? N8 C7 N8 122(9) 2_655 . ? N8 C7 C4 116(8) 2_655 . ? N8 C7 C4 122(9) . . ? C7 N8 C7 118(9) 3_665 . ? C22 C21 P2 116(3) . . ? C22 C21 H21A 108.2 . . ? P2 C21 H21A 108.2 . . ? C22 C21 H21B 108.2 . . ? P2 C21 H21B 108.2 . . ? H21A C21 H21B 107.3 . . ? C24 C23 P2 115(3) . . ? C24 C23 H23A 108.5 . . ? P2 C23 H23A 108.5 . . ? C24 C23 H23B 108.5 . . ? P2 C23 H23B 108.5 . . ? H23A C23 H23B 107.5 . . ? C26 C25 P2 114(3) . . ? C26 C25 H25A 108.8 . . ? P2 C25 H25A 108.8 . . ? C26 C25 H25B 108.8 . . ? P2 C25 H25B 108.8 . . ? H25A C25 H25B 107.7 . . ? C32B C31 C32A 118(10) . . ? C32B C31 P3 114(3) . . ? C32A C31 P3 113(3) . . ? C32B C31 H31A 91.4 . . ? C32A C31 H31A 109.0 . . ? P3 C31 H31A 109.0 . . ? C32B C31 H31B 16.4 . . ? C32A C31 H31B 109.0 . . ? P3 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? C34B C33 C34A 119(10) . . ? C34B C33 P3 113(3) . . ? C34A C33 P3 113(3) . . ? C34B C33 H33A 91.5 . . ? C34A C33 H33A 109.0 . . ? P3 C33 H33A 109.0 . . ? C34B C33 H33B 16.5 . . ? C34A C33 H33B 109.0 . . ? P3 C33 H33B 109.0 . . ? H33A C33 H33B 107.8 . . ? C36 C35 P3 112(3) . . ? C36 C35 H35A 109.3 . . ? P3 C35 H35A 109.3 . . ? C36 C35 H35B 109.3 . . ? P3 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? C44A C43A P4 113(3) . . ? C44A C43A H43A 108.9 . . ? P4 C43A H43A 108.9 . . ? C44A C43A H43B 108.9 . . ? P4 C43A H43B 108.9 . . ? H43A C43A H43B 107.7 . . ? C46A C45A P4 113(3) . . ? C46A C45A H45A 109.0 . . ? P4 C45A H45A 109.0 . . ? C46A C45A H45B 109.0 . . ? P4 C45A H45B 109.0 . . ? H45A C45A H45B 107.8 . . ? C42B C41B P4 114(3) . . ? C42B C41B H41C 108.8 . . ? P4 C41B H41C 108.8 . . ? C42B C41B H41D 108.7 . . ? P4 C41B H41D 108.8 . . ? H41C C41B H41D 107.6 . . ? C44B C43B P4 113(3) . . ? C44B C43B H43D 109.0 . . ? P4 C43B H43D 109.0 . . ? C44B C43B H43E 109.0 . . ? P4 C43B H43E 109.0 . . ? H43D C43B H43E 107.8 . . ? C46B C45B P4 113(3) . . ? C46B C45B H45C 109.1 . . ? P4 C45B H45C 109.1 . . ? C46B C45B H45D 109.1 . . ? P4 C45B H45D 109.1 . . ? H45C C45B H45D 107.8 . . ? C52 C51 P5 111(3) . . ? C52 C51 H51A 109.4 . . ? P5 C51 H51A 109.4 . . ? C52 C51 H51B 109.4 . . ? P5 C51 H51B 109.4 . . ? H51A C51 H51B 108.0 . . ? C54 C53 P5 112(3) . . ? C54 C53 H53A 109.2 . . ? P5 C53 H53A 109.2 . . ? C54 C53 H53B 109.2 . . ? P5 C53 H53B 109.2 . . ? H53A C53 H53B 107.9 . . ? C56B C55 C56A 111(10) . . ? C56B C55 P5 113(3) . . ? C56A C55 P5 113(3) . . ? C56B C55 H55A 100.0 . . ? C56A C55 H55A 108.9 . . ? P5 C55 H55A 108.9 . . ? C56B C55 H55B 7.8 . . ? C56A C55 H55B 108.9 . . ? P5 C55 H55B 108.9 . . ? H55A C55 H55B 107.7 . . ? C62A C61 C62B 98(10) . . ? C62A C61 P6 114(3) . . ? C62B C61 P6 113(3) . . ? C62A C61 H61A 108.8 . . ? C62B C61 H61A 10.7 . . ? P6 C61 H61A 108.8 . . ? C62A C61 H61B 108.8 . . ? C62B C61 H61B 113.5 . . ? P6 C61 H61B 108.8 . . ? H61A C61 H61B 107.7 . . ? C64 C63 P6 114(3) . . ? C64 C63 H63A 108.9 . . ? P6 C63 H63A 108.9 . . ? C64 C63 H63B 108.9 . . ? P6 C63 H63B 108.9 . . ? H63A C63 H63B 107.7 . . ? C66 C65 P6 116(3) . . ? C66 C65 H65A 108.3 . . ? P6 C65 H65A 108.3 . . ? C66 C65 H65B 108.3 . . ? P6 C65 H65B 108.3 . . ? H65A C65 H65B 107.4 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C31 C32A H32A 109.5 . . ? C31 C32A H32B 109.5 . . ? H32A C32A H32B 109.5 . . ? C31 C32A H32C 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? C33 C34A H34A 109.5 . . ? C33 C34A H34B 109.5 . . ? H34A C34A H34B 109.5 . . ? C33 C34A H34C 109.5 . . ? H34A C34A H34C 109.5 . . ? H34B C34A H34C 109.5 . . ? C31 C32B H32D 109.5 . . ? C31 C32B H32E 109.5 . . ? H32D C32B H32E 109.5 . . ? C31 C32B H32F 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C33 C34B H34D 109.5 . . ? C33 C34B H34E 109.5 . . ? H34D C34B H34E 109.5 . . ? C33 C34B H34F 109.5 . . ? H34D C34B H34F 109.5 . . ? H34E C34B H34F 109.5 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C43A C44A H44A 109.5 . . ? C43A C44A H44B 109.5 . . ? H44A C44A H44B 109.5 . . ? C43A C44A H44C 109.5 . . ? H44A C44A H44C 109.5 . . ? H44B C44A H44C 109.5 . . ? C45A C46A H46A 109.5 . . ? C45A C46A H46B 109.5 . . ? H46A C46A H46B 109.5 . . ? C45A C46A H46C 109.5 . . ? H46A C46A H46C 109.5 . . ? H46B C46A H46C 109.5 . . ? C41B C42B H42D 109.5 . . ? C41B C42B H42E 109.5 . . ? H42D C42B H42E 109.5 . . ? C41B C42B H42F 109.5 . . ? H42D C42B H42F 109.5 . . ? H42E C42B H42F 109.5 . . ? C43B C44B H44D 109.5 . . ? C43B C44B H44E 109.5 . . ? H44D C44B H44E 109.5 . . ? C43B C44B H44F 109.5 . . ? H44D C44B H44F 109.5 . . ? H44E C44B H44F 109.5 . . ? C45B C46B H46D 109.5 . . ? C45B C46B H46E 109.5 . . ? H46D C46B H46E 109.5 . . ? C45B C46B H46F 109.5 . . ? H46D C46B H46F 109.5 . . ? H46E C46B H46F 109.5 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C55 C56A H56A 109.5 . . ? C55 C56A H56B 109.5 . . ? H56A C56A H56B 109.5 . . ? C55 C56A H56C 109.5 . . ? H56A C56A H56C 109.5 . . ? H56B C56A H56C 109.5 . . ? C55 C56B H56D 109.5 . . ? C55 C56B H56E 109.5 . . ? H56D C56B H56E 109.5 . . ? C55 C56B H56F 109.5 . . ? H56D C56B H56F 109.5 . . ? H56E C56B H56F 109.5 . . ? C61 C62A H62A 109.5 . . ? C61 C62A H62B 109.5 . . ? H62A C62A H62B 109.5 . . ? C61 C62A H62C 109.5 . . ? H62A C62A H62C 109.5 . . ? H62B C62A H62C 109.5 . . ? C61 C62B H62D 109.5 . . ? C61 C62B H62E 109.4 . . ? H62D C62B H62E 109.5 . . ? C61 C62B H62F 109.5 . . ? H62D C62B H62F 109.5 . . ? H62E C62B H62F 109.5 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? O1 O1 O2 117(10) 6_546 . ? F44 O6 F43 122(10) 3_655 3_655 ? F44 O6 Sb4 68(6) 3_655 3_655 ? F43 O6 Sb4 66(6) 3_655 3_655 ? F41 O7 F41 82(6) 2_545 . ? F41 O7 F41 82(6) 2_545 3_655 ? F41 O7 F41 82(6) . 3_655 ? #===END