#------------------------------------------------------------------------------ #$Date: 2021-09-21 01:16:08 +0300 (Tue, 21 Sep 2021) $ #$Revision: 269221 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564700.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1564700 loop_ _publ_author_name 'Zhang, Shiyu' 'Panda, Dillip K.' 'Yadav, Ashok' 'Zhou, Wei' 'Saha, Sourav' _publ_section_title ; Effects of intervalence charge transfer interaction between \p-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal--organic frameworks ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC04338B _journal_year 2021 _chemical_formula_sum 'C40 H32 O48 Rb16 S16' _chemical_formula_weight 3161.13 _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2021-03-29 deposited with the CCDC. 2021-08-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 12.5218(11) _cell_length_b 23.348(2) _cell_length_c 7.3314(6) _cell_measurement_reflns_used 9949 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.38 _cell_measurement_theta_min 3.25 _cell_volume 2143.4(3) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0510 _diffrn_reflns_av_unetI/netI 0.0187 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 26711 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.028 _diffrn_reflns_theta_max 25.028 _diffrn_reflns_theta_min 4.151 _exptl_absorpt_coefficient_mu 9.525 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5564 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 2.449 _exptl_crystal_description rodlike _exptl_crystal_F_000 1504 _exptl_crystal_size_max 0.322 _exptl_crystal_size_mid 0.035 _exptl_crystal_size_min 0.031 _refine_diff_density_max 1.319 _refine_diff_density_min -1.237 _refine_diff_density_rms 0.143 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 146 _refine_ls_number_reflns 1891 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0418 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+17.7568P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1043 _refine_ls_wR_factor_ref 0.1095 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1658 _reflns_number_total 1891 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc04338b2.cif _cod_data_source_block MOF-3 _cod_database_code 1564700 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.149 _shelx_estimated_absorpt_t_max 0.757 _shelx_res_file ; TITL mo_d8_4107_ttf_rb_0m_a.res in Pbcn mo_D8_4107_TTF_Rb_0m.res created by SHELXL-2016/6 at 10:05:58 on 17-Mar-2021 REM Old TITL mo_D8_4107_TTF_Rb_0m in Pnma #62 REM SHELXT solution in Pbcn REM R1 0.194, Rweak 0.009, Alpha 0.032, Orientation a'=b, b'=c, c'=a REM Formula found by SHELXT: C14 O12 S4 Rb3 CELL 0.71073 12.5218 23.3477 7.3314 90 90 90 ZERR 1 0.0011 0.0021 0.0006 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H O S Rb UNIT 40 32 48 16 16 L.S. 75 SHEL 0.84 5 PLAN 20 SIZE 0.031 0.035 0.322 TEMP -173.14 BOND $H list 4 fmap 2 acta WGHT 0.047600 17.756800 FVAR 0.24540 0.33706 RB1 5 0.670762 0.774810 0.365687 11.00000 0.02525 0.03702 = 0.02444 0.01084 0.00585 0.01349 RB2 5 0.500000 0.687022 0.750000 10.50000 0.03083 0.01951 = 0.08599 0.00000 0.03606 0.00000 SIMU RB31 > RB32 EADP RB31 RB32 PART 1 RB31 5 0.579535 0.490582 0.806602 20.50000 0.05098 0.09542 = 0.09038 0.06071 -0.00174 0.00259 PART 2 RB32 5 0.592463 0.529049 0.930672 -20.50000 0.05098 0.09542 = 0.09038 0.06071 -0.00174 0.00259 PART 0 S1 4 1.026830 0.592930 0.482017 11.00000 0.01686 0.02132 = 0.02446 0.00387 0.00060 0.00208 S2 4 0.839276 0.524724 0.591194 11.00000 0.01949 0.01973 = 0.02455 0.00155 0.00398 0.00094 O1 3 0.860748 0.701320 0.270299 11.00000 0.02284 0.02414 = 0.02173 0.00507 0.00333 0.00777 O2 3 0.946797 0.725109 0.526881 11.00000 0.03028 0.02494 = 0.02706 -0.00258 0.00398 -0.00655 O3 3 0.695833 0.672692 0.561933 11.00000 0.02400 0.02114 = 0.03674 -0.00398 0.01303 0.00337 O4 3 0.635736 0.583260 0.590703 11.00000 0.01848 0.02727 = 0.05054 0.00026 0.00302 -0.00090 O5 3 0.500000 0.575717 1.250000 10.50000 0.09138 0.19708 = 0.04734 0.00000 0.00850 0.00000 O6 3 1.000000 0.843296 0.750000 10.50000 0.04022 0.14564 = 0.11794 0.00000 0.01599 0.00000 O7 3 0.806306 0.856630 0.588559 11.00000 0.06167 0.15450 = 0.03963 0.00584 0.00198 -0.01435 C1 1 0.902662 0.690284 0.422019 11.00000 0.01528 0.02318 = 0.02097 -0.00064 0.00898 0.00225 C2 1 0.903180 0.627811 0.480800 11.00000 0.01778 0.02190 = 0.01424 -0.00067 0.00084 0.00574 C3 1 0.707286 0.619875 0.561956 11.00000 0.02114 0.02311 = 0.02214 0.00042 0.00025 0.00086 C4 1 0.818603 0.597425 0.534969 11.00000 0.02035 0.01690 = 0.01558 0.00060 0.00137 0.00103 C5 1 0.972543 0.523924 0.515880 11.00000 0.02085 0.02273 = 0.01554 0.00244 0.00232 -0.00080 HKLF 4 REM mo_d8_4107_ttf_rb_0m_a.res in Pbcn REM R1 = 0.0418 for 1658 Fo > 4sig(Fo) and 0.0485 for all 1891 data REM 146 parameters refined using 6 restraints END WGHT 0.0469 17.7373 REM Highest difference peak 1.319, deepest hole -1.237, 1-sigma level 0.143 Q1 1 0.5248 0.6668 0.8507 11.00000 0.05 1.32 Q2 1 0.6313 0.5489 0.9195 11.00000 0.05 1.18 Q3 1 0.5631 0.5096 0.8635 11.00000 0.05 1.16 Q4 1 0.4408 0.5706 1.4195 11.00000 0.05 1.10 Q5 1 0.5890 0.4771 0.7708 11.00000 0.05 0.84 Q6 1 0.5664 0.5309 0.9897 11.00000 0.05 0.79 Q7 1 0.6973 0.8010 0.4054 11.00000 0.05 0.77 Q8 1 0.8157 0.9010 0.5608 11.00000 0.05 0.61 Q9 1 0.8635 0.8909 0.6112 11.00000 0.05 0.61 Q10 1 0.5000 0.4953 0.7500 10.50000 0.05 0.55 Q11 1 0.6284 0.5844 0.4613 11.00000 0.05 0.52 Q12 1 0.7925 0.8559 0.5403 11.00000 0.05 0.52 Q13 1 0.5000 0.7486 0.7500 10.50000 0.05 0.42 Q14 1 1.0072 0.8737 0.8423 11.00000 0.05 0.41 Q15 1 0.7572 0.8406 0.6898 11.00000 0.05 0.40 Q16 1 0.7629 0.6041 0.5834 11.00000 0.05 0.37 Q17 1 0.7056 0.6995 0.5915 11.00000 0.05 0.35 Q18 1 0.9767 0.6190 0.5720 11.00000 0.05 0.34 Q19 1 0.8480 0.8204 0.5861 11.00000 0.05 0.34 Q20 1 0.8922 0.8388 0.5533 11.00000 0.05 0.33 ; _shelx_res_checksum 91111 _shelx_hkl_file ; 0 0 1 0.96 1.14 0 0 1 -0.01 0.88 0 0 1 -0.80 0.80 0 0 -1 0.89 1.21 0 0 -1 0.95 1.09 0 0 -1 0.50 1.07 0 0 1 0.24 0.38 0 0 1 0.05 0.41 0 0 2 2970.80 60.33 0 0 2 3048.55 58.69 0 0 2 3011.25 57.95 0 0 -2 2901.58 57.57 0 0 2 3059.59 51.74 0 0 2 3023.85 51.36 0 0 -2 2851.72 57.98 0 0 -2 3037.53 60.65 0 0 3 0.77 1.71 0 0 3 1.31 2.99 0 0 3 -0.28 2.17 0 0 -3 2.56 2.93 0 0 -3 0.76 2.80 0 0 3 -2.26 1.58 0 0 3 2.87 3.40 0 0 -4 57.62 11.08 0 0 -4 32.65 6.91 0 0 4 40.99 7.86 0 0 4 47.68 8.70 0 0 4 41.90 8.08 0 0 -5 7.57 5.27 0 0 -5 1.72 4.70 0 0 5 3.67 4.77 0 0 5 0.32 4.32 0 0 5 -0.86 4.45 0 0 6 194.08 19.97 0 0 6 160.49 16.54 0 0 -6 177.98 19.98 0 0 6 181.17 17.08 0 0 -6 206.84 18.47 0 0 -7 0.36 8.51 0 0 7 2.85 6.01 0 0 7 2.63 6.06 0 0 7 -4.52 6.65 0 0 8 471.90 35.77 0 0 8 468.47 31.02 0 0 -8 452.45 34.87 0 0 8 425.49 29.17 0 0 9 8.12 7.97 0 0 9 -4.48 7.15 0 0 10 0.08 9.45 1 0 1 0.14 1.43 -1 0 1 0.80 0.81 1 0 1 0.83 1.08 -1 0 -1 0.12 1.09 -1 0 -1 -0.14 0.94 1 0 1 0.30 0.81 1 0 1 0.65 1.51 -1 0 -1 0.41 1.66 -1 0 1 1.64 1.10 1 0 -1 -0.28 1.18 1 0 -1 -0.42 1.20 -1 0 2 165.11 9.38 1 0 -2 154.08 9.49 -1 0 -2 176.13 10.55 1 0 2 159.65 10.23 -1 0 2 157.78 7.82 -1 0 -2 161.71 10.07 -1 0 -2 166.04 8.24 1 0 -2 167.81 7.92 -1 0 2 162.97 6.74 1 0 2 177.84 8.18 1 0 2 170.47 10.03 1 0 2 175.89 5.87 -1 0 -2 166.04 5.54 -1 0 2 161.33 9.45 1 0 3 1.61 2.47 -1 0 -3 4.41 3.76 -1 0 -3 1.22 2.70 1 0 3 -0.59 3.84 -1 0 3 -2.27 2.56 -1 0 3 -0.43 2.29 1 0 -3 2.77 3.39 1 0 3 -1.64 2.30 -1 0 3 3.55 2.44 -1 0 3 1.70 2.72 1 0 3 -2.12 1.81 -1 0 -3 1.22 2.90 1 0 -3 2.24 2.70 1 0 -4 1641.74 47.86 -1 0 -4 1682.29 43.47 -1 0 4 1760.49 46.47 -1 0 4 1679.21 34.74 -1 0 4 1760.94 35.47 -1 0 -4 1709.04 47.38 1 0 4 1676.62 42.83 -1 0 -4 1677.98 48.84 1 0 4 1718.95 47.51 1 0 4 1685.82 49.09 -1 0 4 1774.23 48.07 -1 0 4 1727.29 43.87 1 0 -4 1711.99 43.35 1 0 5 1.66 4.32 -1 0 5 -0.29 4.87 -1 0 -5 1.85 5.58 1 0 5 2.95 5.65 1 0 -5 0.60 6.10 -1 0 5 -0.92 3.99 1 0 5 6.68 4.94 -1 0 5 0.12 4.72 -1 0 -5 -3.31 4.83 -1 0 5 -0.12 2.93 -1 0 -6 545.34 29.93 -1 0 6 555.71 27.29 1 0 6 625.98 33.11 -1 0 -6 541.21 31.86 1 0 -6 590.11 32.14 -1 0 6 588.65 29.59 -1 0 6 570.10 31.29 1 0 6 596.66 27.57 -1 0 7 -4.28 4.76 1 0 7 5.94 6.27 -1 0 7 -5.84 6.38 -1 0 -7 1.55 6.88 -1 0 7 5.90 7.42 1 0 -7 10.39 8.59 1 0 7 -0.30 6.48 1 0 7 -4.84 5.87 -1 0 -7 -1.57 7.68 1 0 8 125.37 22.46 1 0 8 64.24 12.85 -1 0 8 104.75 19.27 -1 0 8 72.25 22.63 1 0 -8 74.57 14.93 1 0 8 131.20 17.94 -1 0 8 109.35 17.42 -1 0 9 -7.28 7.30 1 0 -9 -3.46 10.16 1 0 9 -4.16 7.19 1 0 9 -16.40 7.52 -1 0 10 146.66 23.98 1 0 10 194.94 23.80 2 0 0 513.38 13.10 -2 0 0 537.17 14.03 -2 0 0 515.33 13.21 -2 0 -1 -0.19 1.72 2 0 1 1.18 0.89 -2 0 -1 0.67 1.03 2 0 1 -2.39 1.23 -2 0 1 -1.08 1.85 -2 0 -1 1.13 1.65 2 0 -1 1.29 1.63 2 0 1 -0.26 1.57 -2 0 -2 121.18 6.32 -2 0 2 123.61 7.16 -2 0 2 119.26 5.82 -2 0 -2 110.18 9.64 2 0 2 121.69 6.36 2 0 2 112.89 6.18 2 0 -2 123.63 8.70 2 0 2 113.83 9.56 2 0 -2 117.64 7.27 2 0 2 125.74 9.64 -2 0 -2 124.59 6.76 2 0 3 2.78 3.47 2 0 -3 4.46 3.45 -2 0 3 0.94 3.40 2 0 3 0.48 2.36 2 0 -3 -0.69 2.61 -2 0 3 -2.38 2.24 -2 0 -3 1.41 2.30 2 0 3 -1.92 2.03 -2 0 3 0.91 3.03 -2 0 -3 -0.75 2.59 2 0 3 0.80 3.56 -2 0 3 0.82 2.42 -2 0 -3 -3.21 3.23 -2 0 4 4773.09 97.05 -2 0 -4 4640.19 100.19 2 0 -4 4658.28 91.94 2 0 -4 4577.67 98.70 2 0 4 4636.82 101.80 -2 0 -4 4596.94 92.12 2 0 4 4550.87 91.45 2 0 4 4626.69 81.96 2 0 4 4577.70 99.95 -2 0 -4 4737.29 101.11 -2 0 4 4784.15 98.62 -2 0 4 4663.27 90.95 -2 0 4 4673.24 85.87 2 0 5 -2.60 3.25 -2 0 -5 -3.59 4.73 -2 0 5 2.66 3.57 -2 0 5 0.03 4.55 -2 0 -5 3.18 5.50 -2 0 5 -1.66 3.23 2 0 5 -0.72 4.73 2 0 -5 -0.72 4.98 -2 0 5 -2.88 3.16 -2 0 5 -3.48 4.00 -2 0 6 78.46 7.97 -2 0 6 110.79 15.76 -2 0 -6 89.22 16.15 2 0 6 80.31 12.35 2 0 6 80.38 16.06 -2 0 6 81.98 8.36 -2 0 6 79.69 14.13 -2 0 6 98.05 12.82 2 0 -6 78.59 16.29 2 0 6 74.43 14.48 -2 0 -7 2.57 7.32 -2 0 7 -1.63 4.11 2 0 -7 1.62 7.74 2 0 7 0.77 5.80 -2 0 7 -2.14 7.89 2 0 7 2.73 6.71 2 0 7 0.74 7.25 -2 0 7 -2.92 5.30 2 0 8 8.75 8.26 2 0 -8 14.09 9.89 -2 0 8 4.29 7.79 -2 0 8 9.13 7.05 2 0 8 -1.03 9.61 2 0 -9 2.53 9.99 2 0 9 5.47 7.49 2 0 9 -17.45 6.17 -2 0 9 5.12 9.00 -2 0 10 -10.79 8.57 2 0 10 -1.36 8.01 -3 0 0 0.81 2.40 3 0 0 0.20 1.42 -3 0 0 -0.79 1.44 3 0 0 1.94 2.72 -3 0 -1 1.56 2.38 3 0 -1 -1.44 2.40 3 0 1 -0.47 2.47 -3 0 -1 3.98 2.78 -3 0 1 -1.39 2.18 -3 0 -1 1.06 1.28 3 0 1 1.34 2.45 3 0 -2 584.23 19.11 3 0 2 555.30 14.04 3 0 2 553.39 16.65 3 0 -2 583.13 18.37 3 0 2 553.20 21.51 -3 0 -2 569.54 16.71 -3 0 2 541.50 18.13 -3 0 -2 539.30 21.59 -3 0 -2 563.89 15.32 3 0 2 589.67 21.73 3 0 3 1.98 2.98 -3 0 -3 1.14 2.70 3 0 -3 3.25 3.38 -3 0 -3 3.85 4.12 3 0 3 3.52 4.06 3 0 3 -1.07 2.03 3 0 -3 1.13 3.30 -3 0 3 -2.45 2.94 -3 0 3 0.29 2.09 3 0 3 1.69 3.76 -3 0 -3 -0.29 2.07 -3 0 3 0.97 3.73 -3 0 -4 21.01 4.03 3 0 4 13.70 6.32 3 0 4 7.83 5.73 -3 0 4 10.72 5.53 3 0 4 14.35 3.80 -3 0 4 10.93 3.78 -3 0 -4 17.42 6.10 3 0 4 18.10 4.90 -3 0 4 10.63 4.43 3 0 -4 13.02 4.66 3 0 -4 14.01 6.17 -3 0 -4 12.87 3.97 3 0 5 -1.08 3.53 -3 0 -5 3.31 6.14 3 0 -5 3.54 5.21 3 0 -5 2.19 4.06 -3 0 5 -1.95 3.63 3 0 5 2.30 6.32 3 0 5 1.76 5.81 -3 0 -5 2.32 4.33 -3 0 5 3.22 4.11 -3 0 5 -2.12 4.82 3 0 6 55.78 12.65 3 0 -6 58.22 11.94 3 0 6 86.62 15.80 3 0 6 85.28 11.63 -3 0 6 94.50 15.83 -3 0 6 109.26 12.71 -3 0 -6 79.82 17.00 -3 0 6 80.11 9.56 -3 0 6 86.34 8.92 -3 0 7 -2.31 4.27 -3 0 -7 5.15 8.33 3 0 7 10.19 6.51 3 0 7 -0.45 5.12 -3 0 7 -4.23 5.41 -3 0 7 -5.42 4.09 -3 0 7 -4.47 4.02 3 0 -7 -1.85 7.90 3 0 7 -1.21 7.77 3 0 8 9.32 10.99 3 0 8 20.18 7.50 3 0 8 36.78 11.74 -3 0 -8 22.48 12.40 3 0 -8 28.09 11.87 -3 0 8 32.20 11.80 3 0 -9 -0.87 10.47 -3 0 9 -1.68 8.63 3 0 9 3.98 6.91 3 0 10 -2.77 8.16 3 0 -10 11.27 12.37 -3 0 10 17.46 13.51 -4 0 0 407.32 14.83 -4 0 0 388.14 15.46 4 0 0 394.11 15.75 -4 0 1 0.40 1.64 -4 0 -1 0.60 1.62 -4 0 -1 0.59 2.84 4 0 -1 2.06 3.47 -4 0 -1 -1.35 2.78 4 0 1 -0.48 2.61 -4 0 1 1.73 2.90 4 0 1 -2.51 2.29 4 0 2 181.88 10.56 -4 0 -2 182.79 8.17 -4 0 -2 181.30 16.10 4 0 2 174.18 7.19 -4 0 -2 159.41 10.02 4 0 -2 194.26 11.93 -4 0 2 175.58 11.02 4 0 2 188.01 13.36 -4 0 -3 -0.08 3.62 4 0 3 2.63 2.08 -4 0 -3 2.06 2.53 -4 0 3 0.59 1.83 4 0 3 -1.14 3.44 -4 0 3 -2.63 2.99 -4 0 -3 -2.45 4.76 4 0 -3 3.83 3.90 4 0 -3 1.07 3.46 4 0 3 5.65 4.81 4 0 3 -2.92 2.81 -4 0 4 2489.95 63.55 -4 0 -4 2370.76 66.01 4 0 -4 2375.07 61.06 4 0 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38.49 1 7 0 1857.20 37.60 -1 7 0 1814.13 40.79 -1 -7 0 1899.71 41.48 1 7 0 1813.29 40.70 -1 -7 0 1908.08 37.08 -1 -7 -1 1185.16 28.72 -1 7 1 1183.68 28.02 1 7 -1 1210.41 30.06 -1 -7 -1 1203.96 28.38 -1 7 1 1293.05 38.81 1 -7 1 1166.45 28.20 1 7 -1 1192.64 30.79 1 -7 1 1223.77 30.66 1 7 1 1204.10 28.47 -1 7 -1 1208.80 29.54 -1 -7 1 1182.95 28.99 1 7 1 1200.03 24.87 -1 -7 1 1141.72 30.38 1 -7 -1 1245.41 29.14 -1 -7 1 1185.32 31.17 -1 7 -1 1216.83 30.90 -1 7 -1 1197.97 30.08 1 -7 2 87.21 8.15 1 -7 2 90.20 8.29 1 7 -2 96.23 9.23 -1 -7 -2 77.34 6.28 1 -7 2 82.45 8.92 1 7 -2 78.31 9.47 -1 7 2 81.03 6.28 -1 7 2 93.19 6.99 1 7 -2 91.18 8.60 -1 -7 -2 77.47 6.20 1 -7 -2 85.54 7.03 -1 -7 2 75.59 8.42 -1 7 -2 90.18 8.50 -1 7 -2 84.48 9.45 -1 -7 2 76.52 8.29 1 7 2 86.81 6.48 -1 -7 2 89.26 8.69 -1 7 -2 83.62 8.49 1 -7 3 169.79 11.97 1 7 -3 148.51 13.92 1 -7 3 148.82 11.01 -1 -7 -3 156.35 7.29 -1 7 3 151.17 10.47 -1 -7 -3 168.77 7.25 1 -7 3 182.06 14.39 1 7 -3 151.87 12.83 -1 7 3 169.16 8.45 -1 -7 3 148.53 12.08 -1 7 -3 165.57 11.60 -1 7 -3 152.01 13.01 -1 -7 3 180.54 12.21 -1 -7 3 167.90 11.95 1 7 3 182.12 12.83 -1 7 -3 179.42 13.20 -1 7 -3 143.39 13.69 1 7 3 165.48 14.29 -1 7 4 135.88 12.05 -1 7 4 111.31 13.37 1 7 -4 115.60 11.61 1 7 -4 98.71 12.96 1 -7 4 114.93 10.95 1 7 -4 130.86 15.08 1 -7 4 131.74 14.93 1 -7 4 125.53 12.02 -1 -7 4 124.62 11.27 -1 7 -4 131.84 14.15 -1 7 -4 133.84 14.99 -1 7 -4 129.09 13.06 -1 -7 4 114.83 12.45 -1 -7 4 138.41 11.85 1 7 4 118.72 13.41 1 7 4 134.48 15.06 -1 7 -4 127.49 10.98 -1 7 5 5.73 5.71 1 -7 5 9.93 6.96 -1 7 5 1.08 4.58 1 -7 5 2.92 4.87 1 7 -5 0.76 4.57 1 7 -5 -1.73 4.37 1 -7 5 -1.30 4.58 1 7 -5 2.23 6.17 -1 -7 5 2.74 5.26 -1 7 -5 -4.33 5.39 -1 7 -5 -6.36 4.44 1 7 5 2.52 5.04 1 7 5 0.85 3.81 -1 -7 5 2.73 5.03 -1 7 -5 5.41 5.35 -1 -7 5 1.15 4.65 -1 7 -5 -2.02 4.17 -1 7 6 146.97 16.45 1 -7 6 147.82 13.20 1 -7 6 137.47 16.09 1 7 -6 117.75 18.95 1 7 -6 125.91 15.29 1 7 -6 128.13 18.77 -1 7 6 145.21 19.90 -1 7 6 102.74 15.35 -1 7 -6 104.45 19.00 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-3.41 12.69 3 -30 -3 -3.66 13.90 -3 -30 3 -1.48 17.00 -3 30 -3 -13.78 9.99 3 30 3 -5.72 9.24 -3 -30 3 -4.65 8.47 -3 -30 -4 -8.22 9.81 3 -30 -4 -33.83 10.82 -3 30 -4 -8.27 12.86 4 30 0 59.33 14.77 4 -30 0 69.22 18.56 -4 -30 0 63.77 19.11 -4 30 0 40.81 7.69 4 30 -1 -12.80 11.40 -4 30 1 9.45 19.65 -4 -30 -1 -0.51 14.86 4 -30 -1 -5.21 14.75 -4 -30 1 -4.89 13.72 -4 -30 1 3.79 8.09 -4 30 -1 4.99 7.77 -4 30 2 51.84 19.14 4 30 -2 30.54 16.23 4 -30 2 16.71 15.99 -4 -30 -2 48.79 16.21 -4 30 -2 32.15 13.32 4 -30 -2 14.11 14.98 -4 -30 2 25.90 14.50 -4 -30 2 18.22 14.99 4 30 2 21.95 10.75 -4 30 3 88.75 20.45 -4 -30 -3 54.58 15.34 4 30 -3 33.42 16.07 4 -30 -3 49.29 18.45 -4 -30 3 47.77 11.47 -4 30 -3 59.65 15.29 4 30 3 50.59 10.82 5 -30 0 -1.33 15.02 -5 -30 0 1.91 12.88 5 30 0 14.71 12.03 -5 -30 -1 10.15 15.85 5 -30 1 -10.50 15.06 -5 30 -1 -4.21 6.38 5 -30 -1 -8.82 14.95 -5 -30 1 14.03 8.55 -5 -30 1 16.50 20.64 5 30 1 -31.24 10.23 -5 30 2 37.08 19.61 -5 -30 -2 17.52 15.54 5 30 -2 -18.03 9.97 5 -30 2 6.43 16.47 -5 -30 2 7.20 10.55 -5 30 -2 4.68 8.70 -5 -30 2 -9.47 14.52 5 -30 -2 -26.30 13.48 5 30 2 10.62 9.49 -5 -30 -3 -15.87 9.72 -5 30 3 36.71 18.87 -5 -30 3 32.02 12.01 5 -30 -3 16.88 15.10 -5 30 -3 25.42 11.89 6 30 0 -11.67 10.57 6 -30 0 9.69 26.74 -6 -30 0 2.54 15.47 6 -30 1 186.56 31.71 -6 -30 -1 170.06 28.81 -6 -30 1 137.20 28.84 6 -30 -1 208.12 32.72 6 30 1 108.16 16.33 -6 -30 1 150.26 20.67 -6 -30 -2 2.87 13.85 -6 -30 2 -15.34 15.26 6 30 2 12.48 12.00 6 -30 -2 0.58 15.97 -6 -30 2 0.63 15.10 7 -30 0 -16.11 15.75 -7 -30 0 -2.76 16.40 7 30 0 -7.74 15.19 -7 -30 -1 61.50 20.74 7 -30 1 16.98 17.37 7 -30 -1 4.53 20.23 -7 -30 1 26.36 10.31 7 30 1 35.29 17.29 -7 -30 1 36.87 17.16 7 -30 -2 12.25 15.46 0 -31 0 4.72 13.84 0 31 0 -13.88 9.47 0 -31 -1 -1.24 12.55 0 31 -1 6.77 11.44 0 31 1 4.46 17.54 0 31 1 -6.73 9.48 0 -31 1 13.59 14.47 0 -31 2 -4.01 8.23 0 -31 -2 -4.80 12.99 0 31 2 -23.39 14.78 0 -31 2 -12.86 16.02 0 31 2 -10.66 8.53 0 31 -2 6.08 10.54 0 -31 -3 -0.63 16.00 0 31 -3 -5.24 10.64 0 31 3 -4.04 8.21 1 -31 0 137.58 29.08 -1 -31 0 69.56 18.81 -1 31 0 125.03 20.85 1 31 0 144.40 23.67 1 -31 1 11.13 19.04 -1 31 1 28.77 9.85 -1 31 1 48.61 18.93 1 31 -1 22.20 13.15 -1 -31 -1 50.90 18.22 1 31 1 21.35 11.33 -1 -31 1 7.62 15.78 1 -31 -1 36.65 16.88 -1 31 -1 36.68 12.90 -1 -31 -2 43.05 17.88 -1 31 2 90.83 20.45 1 -31 2 45.28 13.08 1 -31 2 45.63 19.36 -1 31 2 57.16 9.82 1 31 -2 13.49 10.97 -1 31 -2 59.20 15.39 -1 -31 2 49.92 18.82 -1 -31 2 46.76 12.53 1 -31 -2 48.33 17.37 -1 -31 -3 35.58 16.26 -1 31 3 62.03 18.75 -1 31 3 17.06 7.04 -1 31 -3 9.33 12.84 1 -31 -3 27.11 22.02 2 31 0 5.13 11.64 -2 31 0 15.61 8.88 2 -31 0 -18.39 12.79 -2 -31 0 18.00 12.65 -2 -31 -1 12.63 16.68 2 -31 1 -17.65 17.56 -2 31 1 -31.00 15.45 -2 31 1 -5.02 6.43 2 31 -1 -1.46 11.44 2 -31 -1 35.34 18.73 -2 -31 1 0.22 15.49 -2 -31 1 -13.00 15.65 -2 31 -1 4.40 12.24 -2 -31 -2 16.89 15.70 -2 31 2 7.65 15.99 2 31 -2 16.99 13.47 2 -31 2 28.12 16.99 -2 31 -2 25.71 13.85 2 31 2 -5.05 11.74 -2 -31 2 18.53 9.80 2 -31 -2 47.83 18.92 -2 -31 2 8.25 14.91 -2 31 3 7.53 15.97 2 31 -3 -12.19 13.26 -2 -31 -3 -4.88 12.51 2 31 3 -15.39 10.42 -2 31 -3 -12.82 12.33 2 -31 -3 -15.83 12.93 3 -31 0 146.81 29.02 -3 -31 0 99.87 22.09 -3 31 0 130.78 16.40 -3 -31 -1 102.15 21.93 3 31 -1 93.70 18.52 -3 31 1 85.21 16.88 3 -31 1 143.07 28.44 3 31 1 108.81 23.74 -3 -31 1 102.64 34.74 3 -31 -1 84.62 21.48 -3 31 -1 106.10 19.85 -3 -31 1 125.07 20.18 -3 31 2 23.61 18.83 -3 -31 -2 33.22 17.78 3 31 -2 7.44 26.01 3 -31 2 16.63 15.33 3 31 2 -9.77 10.68 -3 31 -2 11.92 11.19 -3 -31 2 2.14 9.35 3 -31 -2 1.21 16.17 -3 -31 2 -12.97 15.59 -3 31 3 -41.64 17.76 3 31 -3 -32.43 10.46 -3 -31 -3 6.65 13.10 3 -31 -3 -4.65 14.72 -3 31 -3 15.12 11.95 4 -31 0 16.72 15.32 -4 31 0 -12.76 5.50 -4 -31 0 0.92 14.57 -4 -31 -1 4.97 14.69 4 -31 1 -16.05 14.95 -4 -31 1 -2.28 7.48 4 -31 -1 16.83 15.17 -4 -31 1 2.76 14.72 -4 31 -1 15.13 8.81 4 31 1 -13.72 10.44 4 31 -2 1.35 11.59 -4 -31 -2 -0.11 14.64 -4 31 2 29.96 19.09 -4 -31 2 6.71 9.61 4 31 2 2.55 16.80 4 -31 -2 37.48 17.90 -4 31 -2 7.84 10.00 -4 -31 2 21.60 16.01 -4 -31 -3 -13.24 15.96 -4 31 -3 5.81 12.05 4 -31 -3 -8.95 17.87 -5 -31 0 -9.47 15.58 5 -31 0 6.20 20.12 5 31 0 25.50 13.22 -5 -31 -1 20.41 15.94 5 -31 1 7.94 17.17 -5 -31 1 12.03 10.58 5 31 1 4.30 12.05 -5 31 -1 13.36 6.78 -5 -31 1 12.63 17.17 5 -31 -1 25.98 17.39 5 31 -2 -7.21 15.28 -5 -31 -2 19.36 17.58 5 -31 -2 2.71 15.44 -5 -31 2 -5.13 7.39 -5 31 -2 12.07 10.51 5 31 2 -23.64 15.03 6 -31 0 -14.35 15.11 -6 -31 0 -39.21 27.98 -6 -31 -1 30.14 17.57 6 -31 -1 -36.38 14.82 6 31 1 -21.01 12.64 -6 -31 1 8.68 16.03 -6 -31 1 22.97 9.11 0 32 0 246.55 27.15 0 -32 0 211.98 32.15 0 -32 -1 20.53 15.22 0 32 1 -0.85 9.94 0 32 -1 -3.79 10.83 0 -32 1 2.58 16.42 0 -32 2 -4.36 25.02 0 32 -2 3.36 11.71 0 32 2 10.18 9.96 0 -32 -2 11.86 13.92 1 -32 0 -2.96 15.15 -1 -32 0 20.57 17.22 -1 32 0 -14.93 8.85 1 32 0 -10.85 10.72 -1 -32 -1 70.52 20.14 1 -32 1 57.96 18.80 -1 32 1 47.74 11.43 1 32 -1 52.05 15.51 -1 32 -1 57.65 14.07 1 32 1 37.30 13.92 1 -32 -1 95.18 21.27 -1 -32 1 66.05 21.51 -1 32 2 -6.79 6.78 -1 -32 -2 5.48 15.41 1 32 -2 -32.91 9.45 -1 32 2 31.49 17.38 -1 -32 2 -26.68 18.33 1 -32 -2 9.96 16.32 2 -32 0 116.71 24.36 -2 -32 0 85.71 22.16 -2 32 0 135.49 20.23 2 32 0 99.44 18.21 -2 32 1 -3.31 6.38 2 32 -1 -16.48 11.30 2 -32 1 6.50 14.69 -2 -32 -1 8.75 14.47 2 32 1 -20.79 10.97 -2 32 -1 7.68 10.85 2 -32 -1 34.83 16.64 -2 -32 1 2.21 15.88 -2 -32 -2 46.58 17.80 -2 32 2 7.59 16.49 2 -32 -2 4.03 18.46 -2 -32 2 27.31 12.80 -2 32 -2 -17.22 9.82 -3 -32 0 -21.88 14.98 3 -32 0 -3.51 21.79 3 32 0 -22.02 11.00 -3 32 0 -8.46 7.30 3 32 -1 22.69 14.39 -3 -32 -1 17.79 16.36 3 -32 1 -9.48 15.60 -3 -32 1 -7.07 9.04 3 -32 -1 9.11 14.87 -3 -32 1 6.87 14.25 -3 32 -1 -16.06 8.49 -3 -32 -2 6.19 16.67 3 32 -2 -10.70 12.43 -3 -32 2 0.98 9.94 -3 32 -2 -9.57 9.66 3 -32 -2 23.53 15.46 -4 -32 0 133.23 32.93 4 -32 0 90.63 21.99 -4 -32 -1 7.91 18.66 4 -32 1 16.89 18.12 4 32 -1 -28.54 11.78 -4 32 -1 -17.99 7.42 -4 -32 1 8.35 9.49 4 32 1 -15.17 12.50 4 -32 -1 21.18 18.52 0 33 0 8.48 10.28 0 -33 0 -9.00 16.53 0 -33 -1 -21.43 15.47 0 33 -1 1.65 10.04 0 33 1 -17.42 11.41 0 -33 1 -2.88 12.72 1 -33 0 10.47 17.62 -1 33 0 -13.83 10.36 1 33 0 -2.58 11.07 -1 -33 0 -1.45 16.77 -1 33 1 30.72 10.71 1 33 -1 23.77 13.61 -1 -33 -1 35.54 18.41 1 -33 1 59.85 18.69 -1 33 -1 57.64 15.07 -1 -33 1 45.09 19.03 1 33 1 22.57 11.10 1 -33 -1 50.53 19.31 2 33 0 2.19 11.98 2 -33 0 3.87 16.41 -2 33 0 -13.52 9.15 -2 -33 0 -29.33 17.11 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5564 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71073 7.329 12.537 23.326 90.015 90.014 89.992 ) _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 82424 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rb1 Rb 0.67076(5) 0.77481(3) 0.36569(8) 0.0289(2) Uani 1 1 d . . . . . Rb2 Rb 0.500000 0.68702(4) 0.750000 0.0454(3) Uani 1 2 d S T P A . Rb31 Rb 0.5795(5) 0.4906(3) 0.8066(10) 0.0789(10) Uani 0.1685(19) 1 d . U P A 1 Rb32 Rb 0.5925(2) 0.52905(16) 0.9307(5) 0.0789(10) Uani 0.3315(19) 1 d . U P A 2 S1 S 1.02683(10) 0.59293(6) 0.48202(19) 0.0209(3) Uani 1 1 d . . . . . S2 S 0.83928(11) 0.52472(6) 0.59119(19) 0.0213(3) Uani 1 1 d . . . . . O1 O 0.8607(3) 0.70132(16) 0.2703(5) 0.0229(9) Uani 1 1 d . . . . . O2 O 0.9468(3) 0.72511(17) 0.5269(6) 0.0274(9) Uani 1 1 d . . . . . O3 O 0.6958(3) 0.67269(17) 0.5619(6) 0.0273(9) Uani 1 1 d . . . . . O4 O 0.6357(3) 0.58326(18) 0.5907(7) 0.0321(10) Uani 1 1 d . . . . . O5 O 0.500000 0.5757(7) 1.250000 0.112(5) Uani 1 2 d S T P . . O6 O 1.000000 0.8433(6) 0.750000 0.101(4) Uani 1 2 d S T P . . O7 O 0.8063(5) 0.8566(4) 0.5886(9) 0.085(2) Uani 1 1 d . . . . . C1 C 0.9027(4) 0.6903(2) 0.4220(7) 0.0198(12) Uani 1 1 d . . . . . C2 C 0.9032(4) 0.6278(2) 0.4808(7) 0.0180(11) Uani 1 1 d . . . . . C3 C 0.7073(5) 0.6199(2) 0.5620(8) 0.0221(12) Uani 1 1 d . . . . . C4 C 0.8186(4) 0.5974(2) 0.5350(7) 0.0176(11) Uani 1 1 d . . . . . C5 C 0.9725(4) 0.5239(2) 0.5159(7) 0.0197(11) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rb1 0.0253(3) 0.0370(4) 0.0244(3) 0.0108(2) 0.0058(2) 0.0135(2) Rb2 0.0308(5) 0.0195(4) 0.0860(8) 0.000 0.0361(5) 0.000 Rb31 0.0510(13) 0.095(2) 0.090(2) 0.0607(17) -0.0017(15) 0.0026(15) Rb32 0.0510(13) 0.095(2) 0.090(2) 0.0607(17) -0.0017(15) 0.0026(15) S1 0.0169(7) 0.0213(7) 0.0245(7) 0.0039(6) 0.0006(6) 0.0021(5) S2 0.0195(7) 0.0197(7) 0.0245(7) 0.0016(6) 0.0040(5) 0.0009(5) O1 0.023(2) 0.024(2) 0.022(2) 0.0051(16) 0.0033(17) 0.0078(16) O2 0.030(2) 0.025(2) 0.027(2) -0.0026(18) 0.0040(19) -0.0066(17) O3 0.024(2) 0.021(2) 0.037(2) -0.0040(18) 0.0130(18) 0.0034(17) O4 0.018(2) 0.027(2) 0.051(3) 0.000(2) 0.003(2) -0.0009(18) O5 0.091(8) 0.197(14) 0.047(6) 0.000 0.009(6) 0.000 O6 0.040(5) 0.146(11) 0.118(10) 0.000 0.016(6) 0.000 O7 0.062(4) 0.155(7) 0.040(3) 0.006(4) 0.002(3) -0.014(5) C1 0.015(3) 0.023(3) 0.021(3) -0.001(2) 0.009(2) 0.002(2) C2 0.018(3) 0.022(3) 0.014(2) -0.001(2) 0.001(2) 0.006(2) C3 0.021(3) 0.023(3) 0.022(3) 0.000(2) 0.000(2) 0.001(2) C4 0.020(3) 0.017(3) 0.016(2) 0.001(2) 0.001(2) 0.001(2) C5 0.021(3) 0.023(3) 0.016(2) 0.002(2) 0.002(2) -0.001(2) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O3 Rb1 O2 119.96(12) . 2_664 ? O3 Rb1 O2 88.26(11) . 4_466 ? O2 Rb1 O2 75.03(13) 2_664 4_466 ? O3 Rb1 O1 63.04(11) . . ? O2 Rb1 O1 101.72(11) 2_664 . ? O2 Rb1 O1 145.35(11) 4_466 . ? O3 Rb1 O7 101.34(18) . . ? O2 Rb1 O7 138.45(17) 2_664 . ? O2 Rb1 O7 113.12(16) 4_466 . ? O1 Rb1 O7 92.40(17) . . ? O3 Rb1 O3 131.09(7) . 2_664 ? O2 Rb1 O3 69.51(11) 2_664 2_664 ? O2 Rb1 O3 136.59(11) 4_466 2_664 ? O1 Rb1 O3 68.05(10) . 2_664 ? O7 Rb1 O3 80.40(14) . 2_664 ? O3 Rb1 O1 70.73(11) . 2_665 ? O2 Rb1 O1 140.55(11) 2_664 2_665 ? O2 Rb1 O1 67.14(11) 4_466 2_665 ? O1 Rb1 O1 115.62(10) . 2_665 ? O7 Rb1 O1 55.41(14) . 2_665 ? O3 Rb1 O1 135.31(11) 2_664 2_665 ? O3 Rb1 C1 135.18(13) . 2_664 ? O2 Rb1 C1 19.99(12) 2_664 2_664 ? O2 Rb1 C1 89.90(12) 4_466 2_664 ? O1 Rb1 C1 97.18(12) . 2_664 ? O7 Rb1 C1 120.29(17) . 2_664 ? O3 Rb1 C1 50.65(12) 2_664 2_664 ? O1 Rb1 C1 146.56(12) 2_665 2_664 ? O3 Rb1 C1 51.17(12) . . ? O2 Rb1 C1 121.31(13) 2_664 . ? O2 Rb1 C1 139.43(12) 4_466 . ? O1 Rb1 C1 20.18(11) . . ? O7 Rb1 C1 80.16(18) . . ? O3 Rb1 C1 81.92(11) 2_664 . ? O1 Rb1 C1 95.44(11) 2_665 . ? C1 Rb1 C1 117.22(15) 2_664 . ? O3 Rb1 O6 62.27(15) . 2_664 ? O2 Rb1 O6 59.58(13) 2_664 2_664 ? O2 Rb1 O6 59.41(13) 4_466 2_664 ? O1 Rb1 O6 88.74(15) . 2_664 ? O7 Rb1 O6 160.75(15) . 2_664 ? O3 Rb1 O6 117.62(8) 2_664 2_664 ? O1 Rb1 O6 107.07(8) 2_665 2_664 ? C1 Rb1 O6 78.55(13) 2_664 2_664 ? C1 Rb1 O6 95.05(17) . 2_664 ? O3 Rb1 C3 147.04(12) . 2_664 ? O2 Rb1 C3 71.83(12) 2_664 2_664 ? O2 Rb1 C3 124.54(12) 4_466 2_664 ? O1 Rb1 C3 84.94(11) . 2_664 ? O7 Rb1 C3 70.76(16) . 2_664 ? O3 Rb1 C3 18.67(12) 2_664 2_664 ? O1 Rb1 C3 121.68(12) 2_665 2_664 ? C1 Rb1 C3 51.86(13) 2_664 2_664 ? C1 Rb1 C3 95.95(12) . 2_664 ? O6 Rb1 C3 128.46(11) 2_664 2_664 ? O3 Rb1 C2 158.79(12) . 2_664 ? O2 Rb1 C2 39.14(11) 2_664 2_664 ? O2 Rb1 C2 88.01(11) 4_466 2_664 ? O1 Rb1 C2 111.48(11) . 2_664 ? O7 Rb1 C2 99.33(17) . 2_664 ? O3 Rb1 C2 48.60(11) 2_664 2_664 ? O1 Rb1 C2 126.29(11) 2_665 2_664 ? C1 Rb1 C2 23.98(12) 2_664 2_664 ? C1 Rb1 C2 129.11(12) . 2_664 ? O6 Rb1 C2 98.12(14) 2_664 2_664 ? C3 Rb1 C2 40.02(12) 2_664 2_664 ? O3 Rb2 O3 166.43(16) 3_656 . ? O3 Rb2 O2 86.73(12) 3_656 2_665 ? O3 Rb2 O2 102.75(12) . 2_665 ? O3 Rb2 O2 102.75(12) 3_656 4_466 ? O3 Rb2 O2 86.73(12) . 4_466 ? O2 Rb2 O2 92.32(16) 2_665 4_466 ? O3 Rb2 O1 123.76(11) 3_656 2_665 ? O3 Rb2 O1 68.93(11) . 2_665 ? O2 Rb2 O1 42.91(11) 2_665 2_665 ? O2 Rb2 O1 65.31(11) 4_466 2_665 ? O3 Rb2 O1 68.93(11) 3_656 4_466 ? O3 Rb2 O1 123.76(11) . 4_466 ? O2 Rb2 O1 65.31(11) 2_665 4_466 ? O2 Rb2 O1 42.91(11) 4_466 4_466 ? O1 Rb2 O1 67.74(14) 2_665 4_466 ? O3 Rb2 O4 43.03(11) 3_656 3_656 ? O3 Rb2 O4 123.44(11) . 3_656 ? O2 Rb2 O4 113.33(12) 2_665 3_656 ? O2 Rb2 O4 131.21(12) 4_466 3_656 ? O1 Rb2 O4 155.72(11) 2_665 3_656 ? O1 Rb2 O4 110.67(10) 4_466 3_656 ? O3 Rb2 O4 123.44(11) 3_656 . ? O3 Rb2 O4 43.03(11) . . ? O2 Rb2 O4 131.21(12) 2_665 . ? O2 Rb2 O4 113.33(12) 4_466 . ? O1 Rb2 O4 110.67(10) 2_665 . ? O1 Rb2 O4 155.72(11) 4_466 . ? O4 Rb2 O4 80.81(15) 3_656 . ? O3 Rb2 C3 21.33(13) 3_656 3_656 ? O3 Rb2 C3 145.11(13) . 3_656 ? O2 Rb2 C3 102.57(13) 2_665 3_656 ? O2 Rb2 C3 115.75(13) 4_466 3_656 ? O1 Rb2 C3 143.50(12) 2_665 3_656 ? O1 Rb2 C3 88.72(12) 4_466 3_656 ? O4 Rb2 C3 22.09(12) 3_656 3_656 ? O4 Rb2 C3 102.11(12) . 3_656 ? O3 Rb2 C3 145.12(13) 3_656 . ? O3 Rb2 C3 21.33(13) . . ? O2 Rb2 C3 115.75(13) 2_665 . ? O2 Rb2 C3 102.57(13) 4_466 . ? O1 Rb2 C3 88.72(12) 2_665 . ? O1 Rb2 C3 143.50(12) 4_466 . ? O4 Rb2 C3 102.11(12) 3_656 . ? O4 Rb2 C3 22.09(12) . . ? C3 Rb2 C3 123.85(19) 3_656 . ? O3 Rb2 C1 103.42(13) 3_656 2_665 ? O3 Rb2 C1 88.24(13) . 2_665 ? O2 Rb2 C1 21.62(12) 2_665 2_665 ? O2 Rb2 C1 75.42(12) 4_466 2_665 ? O1 Rb2 C1 21.97(12) 2_665 2_665 ? O1 Rb2 C1 60.74(11) 4_466 2_665 ? O4 Rb2 C1 134.87(13) 3_656 2_665 ? O4 Rb2 C1 126.40(12) . 2_665 ? C3 Rb2 C1 121.92(14) 3_656 2_665 ? C3 Rb2 C1 105.90(13) . 2_665 ? O3 Rb2 C1 88.24(13) 3_656 4_466 ? O3 Rb2 C1 103.42(13) . 4_466 ? O2 Rb2 C1 75.42(12) 2_665 4_466 ? O2 Rb2 C1 21.62(12) 4_466 4_466 ? O1 Rb2 C1 60.74(11) 2_665 4_466 ? O1 Rb2 C1 21.97(12) 4_466 4_466 ? O4 Rb2 C1 126.40(12) 3_656 4_466 ? O4 Rb2 C1 134.87(13) . 4_466 ? C3 Rb2 C1 105.91(13) 3_656 4_466 ? C3 Rb2 C1 121.92(14) . 4_466 ? C1 Rb2 C1 62.95(17) 2_665 4_466 ? O5 Rb31 Rb31 55.1(3) 5_667 3_656 ? O5 Rb31 O4 130.5(4) 5_667 . ? Rb31 Rb31 O4 90.8(3) 3_656 . ? O5 Rb31 O4 77.9(3) 5_667 7_566 ? Rb31 Rb31 O4 121.3(3) 3_656 7_566 ? O4 Rb31 O4 147.5(3) . 7_566 ? O5 Rb31 Rb31 88.9(3) 5_667 5_667 ? Rb31 Rb31 Rb31 77.6(3) 3_656 5_667 ? O4 Rb31 Rb31 120.7(4) . 5_667 ? O4 Rb31 Rb31 67.4(2) 7_566 5_667 ? O5 Rb31 O4 98.4(3) 5_667 3_656 ? Rb31 Rb31 O4 51.6(2) 3_656 3_656 ? O4 Rb31 O4 80.6(2) . 3_656 ? O4 Rb31 O4 114.2(2) 7_566 3_656 ? Rb31 Rb31 O4 46.82(18) 5_667 3_656 ? O5 Rb31 C3 76.1(3) 5_667 7_566 ? Rb31 Rb31 C3 128.03(19) 3_656 7_566 ? O4 Rb31 C3 138.6(2) . 7_566 ? O4 Rb31 C3 18.07(14) 7_566 7_566 ? Rb31 Rb31 C3 85.4(2) 5_667 7_566 ? O4 Rb31 C3 132.3(2) 3_656 7_566 ? O5 Rb31 O6 17.5(3) 5_667 6_557 ? Rb31 Rb31 O6 72.58(11) 3_656 6_557 ? O4 Rb31 O6 138.5(3) . 6_557 ? O4 Rb31 O6 64.32(17) 7_566 6_557 ? Rb31 Rb31 O6 93.2(2) 5_667 6_557 ? O4 Rb31 O6 113.43(18) 3_656 6_557 ? C3 Rb31 O6 59.62(15) 7_566 6_557 ? O5 Rb31 Rb31 83.1(3) 5_667 7_565 ? Rb31 Rb31 Rb31 67.5(4) 3_656 7_565 ? O4 Rb31 Rb31 48.70(16) . 7_565 ? O4 Rb31 Rb31 144.5(4) 7_566 7_565 ? Rb31 Rb31 Rb31 142.3(2) 5_667 7_565 ? O4 Rb31 Rb31 97.96(17) 3_656 7_565 ? C3 Rb31 Rb31 127.4(3) 7_566 7_565 ? O6 Rb31 Rb31 90.0(3) 6_557 7_565 ? O5 Rb31 Rb31 108.4(2) 5_667 7_566 ? Rb31 Rb31 Rb31 112.5(4) 3_656 7_566 ? O4 Rb31 Rb31 118.3(4) . 7_566 ? O4 Rb31 Rb31 48.19(14) 7_566 7_566 ? Rb31 Rb31 Rb31 34.8(2) 5_667 7_566 ? O4 Rb31 Rb31 73.5(2) 3_656 7_566 ? C3 Rb31 Rb31 64.20(16) 7_566 7_566 ? O6 Rb31 Rb31 103.2(2) 6_557 7_566 ? Rb31 Rb31 Rb31 166.3(5) 7_565 7_566 ? O5 Rb31 S2 123.1(4) 5_667 . ? Rb31 Rb31 S2 130.3(4) 3_656 . ? O4 Rb31 S2 50.60(13) . . ? O4 Rb31 S2 103.27(18) 7_566 . ? Rb31 Rb31 S2 145.1(4) 5_667 . ? O4 Rb31 S2 128.9(2) 3_656 . ? C3 Rb31 S2 89.17(16) 7_566 . ? O6 Rb31 S2 113.5(2) 6_557 . ? Rb31 Rb31 S2 63.31(10) 7_565 . ? Rb31 Rb31 S2 113.44(18) 7_566 . ? O5 Rb31 S2 119.0(4) 5_667 7_566 ? Rb31 Rb31 S2 168.6(4) 3_656 7_566 ? O4 Rb31 S2 99.6(2) . 7_566 ? O4 Rb31 S2 48.03(13) 7_566 7_566 ? Rb31 Rb31 S2 93.0(3) 5_667 7_566 ? O4 Rb31 S2 125.5(3) 3_656 7_566 ? C3 Rb31 S2 43.54(11) 7_566 7_566 ? O6 Rb31 S2 101.87(15) 6_557 7_566 ? Rb31 Rb31 S2 123.01(10) 7_565 7_566 ? Rb31 Rb31 S2 58.48(10) 7_566 7_566 ? S2 Rb31 S2 60.85(9) . 7_566 ? O5 Rb32 O4 129.1(3) . . ? O5 Rb32 Rb32 63.8(3) . 5_667 ? O4 Rb32 Rb32 132.4(2) . 5_667 ? O5 Rb32 O4 95.1(3) . 7_566 ? O4 Rb32 O4 135.6(2) . 7_566 ? O5 Rb32 O5 121.3(2) . 5_667 ? O4 Rb32 O5 92.8(2) . 5_667 ? O4 Rb32 O5 61.3(2) 7_566 5_667 ? O5 Rb32 O4 60.80(14) . 3_656 ? O4 Rb32 O4 87.14(15) . 3_656 ? O4 Rb32 O4 123.52(12) 7_566 3_656 ? O5 Rb32 O4 87.45(18) 5_667 3_656 ? O5 Rb32 O7 62.5(3) . 2_665 ? O4 Rb32 O7 82.50(17) . 2_665 ? O4 Rb32 O7 122.3(2) 7_566 2_665 ? O5 Rb32 O7 175.3(2) 5_667 2_665 ? O4 Rb32 O7 92.45(19) 3_656 2_665 ? O5 Rb32 Rb32 110.71(13) . 3_656 ? O4 Rb32 Rb32 57.74(14) . 3_656 ? O4 Rb32 Rb32 115.10(12) 7_566 3_656 ? O5 Rb32 Rb32 54.28(19) 5_667 3_656 ? O4 Rb32 Rb32 50.31(11) 3_656 3_656 ? O7 Rb32 Rb32 122.51(15) 2_665 3_656 ? O5 Rb32 S2 102.64(14) . 7_566 ? O4 Rb32 S2 106.42(12) . 7_566 ? O4 Rb32 S2 52.13(10) 7_566 7_566 ? O5 Rb32 S2 101.18(19) 5_667 7_566 ? O4 Rb32 S2 163.35(16) 3_656 7_566 ? O7 Rb32 S2 80.11(16) 2_665 7_566 ? O5 Rb32 C3 122.6(3) . . ? O4 Rb32 C3 15.87(13) . . ? Rb32 Rb32 C3 146.90(18) 5_667 . ? O4 Rb32 C3 136.92(17) 7_566 . ? O5 Rb32 C3 106.95(18) 5_667 . ? O4 Rb32 C3 94.93(14) 3_656 . ? O7 Rb32 C3 68.39(16) 2_665 . ? Rb32 Rb32 C3 73.00(13) 3_656 . ? S2 Rb32 C3 96.10(11) 7_566 . ? O5 Rb32 Rb32 50.0(3) . 7_566 ? O4 Rb32 Rb32 167.21(14) . 7_566 ? O4 Rb32 Rb32 46.55(11) 7_566 7_566 ? O5 Rb32 Rb32 97.50(18) 5_667 7_566 ? O4 Rb32 Rb32 100.80(11) 3_656 7_566 ? O7 Rb32 Rb32 87.12(17) 2_665 7_566 ? S2 Rb32 Rb32 64.20(6) 7_566 7_566 ? C3 Rb32 Rb32 151.44(14) . 7_566 ? O5 Rb32 Rb32 155.43(6) . 7_565 ? O4 Rb32 Rb32 48.19(9) . 7_565 ? O4 Rb32 Rb32 93.7(2) 7_566 7_565 ? O5 Rb32 Rb32 46.05(15) 5_667 7_565 ? O4 Rb32 Rb32 95.36(10) 3_656 7_565 ? O7 Rb32 Rb32 129.35(15) 2_665 7_565 ? S2 Rb32 Rb32 100.88(11) 7_566 7_565 ? C3 Rb32 Rb32 61.11(10) . 7_565 ? C2 S1 C5 94.9(3) . . ? C2 S1 Rb1 92.50(18) . 4_566 ? C5 S1 Rb1 153.55(18) . 4_566 ? C5 S2 C4 94.4(3) . . ? C5 S2 Rb32 136.15(19) . 7_565 ? C4 S2 Rb32 97.78(19) . 7_565 ? C5 S2 Rb31 164.9(2) . . ? C4 S2 Rb31 100.2(2) . . ? C5 S2 Rb31 128.7(2) . 7_565 ? C4 S2 Rb31 80.8(2) . 7_565 ? Rb31 S2 Rb31 58.21(9) . 7_565 ? C5 S2 Rb32 159.45(19) . . ? C4 S2 Rb32 90.45(18) . . ? Rb32 S2 Rb32 62.44(6) 7_565 . ? C1 O1 Rb1 103.9(3) . . ? C1 O1 Rb1 162.6(3) . 2_664 ? Rb1 O1 Rb1 91.12(10) . 2_664 ? C1 O1 Rb2 88.9(3) . 2_664 ? Rb1 O1 Rb2 88.66(10) . 2_664 ? Rb1 O1 Rb2 82.75(9) 2_664 2_664 ? C1 O2 Rb1 107.7(3) . 2_665 ? C1 O2 Rb1 126.4(3) . 4_566 ? Rb1 O2 Rb1 104.96(13) 2_665 4_566 ? C1 O2 Rb2 97.4(3) . 2_664 ? Rb1 O2 Rb2 134.73(15) 2_665 2_664 ? Rb1 O2 Rb2 88.18(11) 4_566 2_664 ? C3 O3 Rb1 149.1(4) . . ? C3 O3 Rb2 102.5(3) . . ? Rb1 O3 Rb2 93.00(12) . . ? C3 O3 Rb1 109.7(4) . 2_665 ? Rb1 O3 Rb1 95.43(12) . 2_665 ? Rb2 O3 Rb1 94.10(12) . 2_665 ? C3 O4 Rb31 143.9(4) . . ? C3 O4 Rb31 118.3(4) . 7_565 ? Rb31 O4 Rb31 83.11(13) . 7_565 ? C3 O4 Rb32 125.8(4) . . ? C3 O4 Rb32 132.5(4) . 7_565 ? Rb31 O4 Rb32 58.8(2) . 7_565 ? Rb31 O4 Rb32 25.92(18) 7_565 7_565 ? C3 O4 Rb32 156.7(4) . 3_656 ? Rb31 O4 Rb32 58.73(18) . 3_656 ? Rb31 O4 Rb32 58.87(16) 7_565 3_656 ? C3 O4 Rb2 85.7(3) . . ? Rb31 O4 Rb2 104.4(2) . . ? Rb31 O4 Rb2 127.5(2) 7_565 . ? Rb32 O4 Rb2 85.15(14) . . ? Rb32 O4 Rb2 137.00(16) 7_565 . ? Rb32 O4 Rb2 80.71(11) 3_656 . ? C3 O4 Rb31 174.5(4) . 3_656 ? Rb31 O4 Rb31 37.6(3) . 3_656 ? Rb31 O4 Rb31 65.8(2) 7_565 3_656 ? Rb2 O4 Rb31 88.89(14) . 3_656 ? Rb31 O5 Rb31 69.8(7) 5_667 7_566 ? Rb31 O5 Rb32 69.5(4) 5_667 3_657 ? Rb31 O5 Rb32 73.6(4) 7_566 3_657 ? Rb32 O5 Rb32 134.7(6) 3_657 . ? Rb31 O5 Rb32 15.1(2) 5_667 5_667 ? Rb31 O5 Rb32 68.5(5) 7_566 5_667 ? Rb31 O5 Rb32 68.5(5) 5_667 7_566 ? Rb31 O5 Rb32 15.1(2) 7_566 7_566 ? Rb1 O6 Rb1 79.7(3) 2_665 4_566 ? Rb1 O6 Rb31 157.6(2) 2_665 6_667 ? Rb1 O6 Rb31 122.75(12) 4_566 6_667 ? Rb1 O6 Rb31 122.75(12) 2_665 8_765 ? Rb1 O6 Rb31 157.6(2) 4_566 8_765 ? Rb31 O6 Rb31 34.8(2) 6_667 8_765 ? Rb1 O7 Rb32 123.8(2) . 2_664 ? Rb1 O7 Rb2 80.10(17) . 2_664 ? O2 C1 O1 126.6(5) . . ? O2 C1 C2 116.6(5) . . ? O1 C1 C2 116.7(5) . . ? O2 C1 Rb2 61.0(3) . 2_664 ? O1 C1 Rb2 69.2(3) . 2_664 ? C2 C1 Rb2 157.3(3) . 2_664 ? O2 C1 Rb1 52.3(3) . 2_665 ? O1 C1 Rb1 132.0(3) . 2_665 ? C2 C1 Rb1 87.8(3) . 2_665 ? Rb2 C1 Rb1 104.32(14) 2_664 2_665 ? O2 C1 Rb1 94.1(3) . . ? O1 C1 Rb1 55.9(3) . . ? C2 C1 Rb1 124.9(3) . . ? Rb2 C1 Rb1 77.18(11) 2_664 . ? Rb1 C1 Rb1 76.19(10) 2_665 . ? C4 C2 C1 126.2(5) . . ? C4 C2 S1 116.9(4) . . ? C1 C2 S1 116.8(4) . . ? C4 C2 Rb1 84.4(3) . 2_665 ? C1 C2 Rb1 68.3(3) . 2_665 ? S1 C2 Rb1 119.9(2) . 2_665 ? O3 C3 O4 126.4(5) . . ? O3 C3 C4 117.0(5) . . ? O4 C3 C4 116.5(5) . . ? O3 C3 Rb2 56.1(3) . . ? O4 C3 Rb2 72.2(3) . . ? C4 C3 Rb2 160.3(4) . . ? O3 C3 Rb31 131.8(4) . 7_565 ? O4 C3 Rb31 43.6(3) . 7_565 ? C4 C3 Rb31 95.4(3) . 7_565 ? Rb2 C3 Rb31 102.01(17) . 7_565 ? O3 C3 Rb1 51.7(3) . 2_665 ? O4 C3 Rb1 130.9(4) . 2_665 ? C4 C3 Rb1 85.8(3) . 2_665 ? Rb2 C3 Rb1 75.91(11) . 2_665 ? Rb31 C3 Rb1 174.1(2) 7_565 2_665 ? O3 C3 Rb32 121.4(4) . . ? O4 C3 Rb32 38.3(3) . . ? C4 C3 Rb32 104.8(3) . . ? Rb2 C3 Rb32 70.53(12) . . ? Rb1 C3 Rb32 95.87(15) 2_665 . ? C2 C4 C3 126.1(5) . . ? C2 C4 S2 117.6(4) . . ? C3 C4 S2 116.1(4) . . ? C5 C5 S2 123.6(6) 5_766 . ? C5 C5 S1 122.8(6) 5_766 . ? S2 C5 S1 113.6(3) . . ? 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 Rb1 O3 2.802(4) . ? Rb1 O2 2.887(4) 2_664 ? Rb1 O2 2.913(4) 4_466 ? Rb1 O1 3.015(4) . ? Rb1 O7 3.033(8) . ? Rb1 O3 3.042(4) 2_664 ? Rb1 O1 3.044(4) 2_665 ? Rb1 C1 3.477(5) 2_664 ? Rb1 C1 3.535(5) . ? Rb1 O6 3.591(11) 2_664 ? Rb1 C3 3.652(6) 2_664 ? Rb1 C2 3.740(5) 2_664 ? Rb2 O3 2.833(4) 3_656 ? Rb2 O3 2.833(4) . ? Rb2 O2 2.962(4) 2_665 ? Rb2 O2 2.962(4) 4_466 ? Rb2 O1 3.140(4) 2_665 ? Rb2 O1 3.140(4) 4_466 ? Rb2 O4 3.181(4) 3_656 ? Rb2 O4 3.181(4) . ? Rb2 C3 3.331(6) 3_656 ? Rb2 C3 3.331(6) . ? Rb2 C1 3.359(5) 2_665 ? Rb2 C1 3.359(5) 4_466 ? Rb31 O5 1.887(16) 5_667 ? Rb31 Rb31 2.158(12) 3_656 ? Rb31 O4 2.772(7) . ? Rb31 O4 2.794(7) 7_566 ? Rb31 Rb31 3.493(15) 5_667 ? Rb31 O4 3.538(8) 3_656 ? Rb31 C3 3.566(8) 7_566 ? Rb31 O6 3.604(16) 6_557 ? Rb31 Rb31 3.6920(18) 7_565 ? Rb31 Rb31 3.6920(18) 7_566 ? Rb31 S2 3.702(6) . ? Rb31 S2 3.881(6) 7_566 ? Rb32 O5 2.830(8) . ? Rb32 O4 2.847(5) . ? Rb32 Rb32 2.870(6) 5_667 ? Rb32 O4 2.923(5) 7_566 ? Rb32 O5 3.013(14) 5_667 ? Rb32 O4 3.129(5) 3_656 ? Rb32 O7 3.174(9) 2_665 ? Rb32 Rb32 3.519(7) 3_656 ? Rb32 S2 3.537(3) 7_566 ? Rb32 C3 3.724(6) . ? Rb32 Rb32 3.909(3) 7_566 ? Rb32 Rb32 3.909(3) 7_565 ? S1 C2 1.749(5) . ? S1 C5 1.766(5) . ? S2 C5 1.758(5) . ? S2 C4 1.766(5) . ? O1 C1 1.257(7) . ? O2 C1 1.248(7) . ? O3 C3 1.241(7) . ? O4 C3 1.256(7) . ? C1 C2 1.521(7) . ? C2 C4 1.335(8) . ? C3 C4 1.502(8) . ? C5 C5 1.332(11) 5_766 ?