#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:39:51 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257403 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557296.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_1557296 loop_ _publ_author_name 'Albers, Lena' 'Tholen, Patrik' 'Schmidtmann, Marc' 'M\"uller, Thomas' _publ_section_title ; A germaaluminocene ; _journal_issue 11 _journal_name_full 'Chemical Science' _journal_page_first 2982 _journal_page_last 2986 _journal_paper_doi 10.1039/D0SC00401D _journal_volume 11 _journal_year 2020 _chemical_formula_structural GeC4(CH3)2(Si(CH3)3)2Al(C10H15) _chemical_formula_sum 'C22 H39 Al Ge Si2' _chemical_formula_weight 459.28 _chemical_name_systematic germa-aluminocene _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-11-29 deposited with the CCDC. 2020-02-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.4683(19) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.6414(5) _cell_length_b 13.3432(7) _cell_length_c 19.6279(10) _cell_measurement_reflns_used 9998 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 34.96 _cell_measurement_theta_min 2.61 _cell_volume 2513.6(2) _computing_cell_refinement 'Bruker SAINT V8.38A' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT V8.38A' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-2013/1 (Sheldrick, 2013)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker Photon III CPAD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_unetI/netI 0.0132 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 247473 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 34.968 _diffrn_reflns_theta_min 1.848 _diffrn_source 'I\mS microfocus' _exptl_absorpt_coefficient_mu 1.354 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8790 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Sheldrick)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.214 _exptl_crystal_description block _exptl_crystal_F_000 976 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: hexanes' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.070 _refine_diff_density_max 1.556 _refine_diff_density_min -0.406 _refine_diff_density_rms 0.072 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 343 _refine_ls_number_reflns 11052 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.0336 _refine_ls_R_factor_gt 0.0284 _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^)+(0.0450P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0792 _refine_ls_wR_factor_ref 0.0825 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9829 _reflns_number_total 11052 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00401d5.cif _cod_data_source_block la055b _cod_depositor_comments ;Adding full bibliography for 1557296.cif. Adding full bibliography for 1557296.cif. ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557296 _shelx_shelxl_version_number 2018/3 _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 0.823 _shelx_estimated_absorpt_t_max 0.911 _shelx_res_file ; TITL GeC4(CH3)2(Si(CH3)3)2Al(C10H15) in P2(1)/n la055b.res created by SHELXL-2018/3 at 12:47:08 on 19-Jul-2019 CELL 0.71073 9.6414 13.3432 19.6279 90 95.4683 90 ZERR 4 0.0005 0.0007 0.001 0 0.0019 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Al Si Ge UNIT 88 156 4 8 4 L.S. 10 PLAN 50 SIZE 0.15 0.13 0.07 TEMP -153 BOND $H fmap 2 acta CONF SHEL 20 0.62 REM REM REM WGHT 0.045000 0.600000 FVAR 0.13085 GE1 5 0.015352 0.258077 0.041366 11.00000 0.01424 0.02599 = 0.01891 -0.00012 0.00168 0.00025 SI1 4 0.132729 0.141805 -0.087518 11.00000 0.02570 0.02893 = 0.01815 -0.00579 0.00618 -0.01098 SI2 4 0.051017 0.276829 0.208249 11.00000 0.02407 0.02537 = 0.01721 -0.00059 0.00670 0.00028 AL1 3 0.269777 0.291361 0.061986 11.00000 0.01571 0.01772 = 0.01642 0.00072 0.00203 -0.00353 C1 1 0.163394 0.174289 0.004839 11.00000 0.01754 0.02129 = 0.01854 -0.00304 0.00444 -0.00423 C2 1 0.247967 0.121870 0.058336 11.00000 0.01856 0.01685 = 0.02338 -0.00128 0.00622 -0.00191 C3 1 0.229790 0.153952 0.125962 11.00000 0.01781 0.01696 = 0.02014 0.00260 0.00343 -0.00077 C4 1 0.129150 0.233416 0.130414 11.00000 0.01802 0.01959 = 0.01684 0.00067 0.00427 -0.00039 C5 1 0.350709 0.041599 0.043132 11.00000 0.03106 0.02471 = 0.03933 -0.00213 0.01289 0.00647 AFIX 137 H5A 2 0.407203 0.065237 0.007416 11.00000 -1.50000 H5B 2 0.300175 -0.019094 0.027351 11.00000 -1.50000 H5C 2 0.411520 0.026485 0.084749 11.00000 -1.50000 AFIX 0 C6 1 0.313333 0.110504 0.188235 11.00000 0.02953 0.02664 = 0.02658 0.00768 0.00022 0.00356 AFIX 137 H6A 2 0.400779 0.082674 0.174817 11.00000 -1.50000 H6B 2 0.259418 0.057313 0.207856 11.00000 -1.50000 H6C 2 0.333892 0.163394 0.222350 11.00000 -1.50000 AFIX 0 C7 1 0.074918 0.257575 -0.137300 11.00000 0.07126 0.03907 = 0.02261 0.00131 -0.00465 -0.01583 AFIX 137 H7A 2 0.004864 0.293168 -0.113486 11.00000 -1.50000 H7B 2 0.034529 0.238321 -0.183141 11.00000 -1.50000 H7C 2 0.155282 0.301469 -0.141176 11.00000 -1.50000 AFIX 0 C8 1 -0.013757 0.049727 -0.098306 11.00000 0.03837 0.04002 = 0.02791 -0.00636 0.00364 -0.02051 AFIX 137 H8A 2 0.011451 -0.010626 -0.071481 11.00000 -1.50000 H8B 2 -0.031910 0.031829 -0.146759 11.00000 -1.50000 H8C 2 -0.097633 0.079690 -0.082334 11.00000 -1.50000 AFIX 0 C9 1 0.279168 0.082132 -0.129821 11.00000 0.03869 0.07255 = 0.03511 -0.02331 0.01656 -0.00795 AFIX 137 H9A 2 0.361519 0.125467 -0.124076 11.00000 -1.50000 H9B 2 0.250790 0.073028 -0.178710 11.00000 -1.50000 H9C 2 0.301469 0.016821 -0.108709 11.00000 -1.50000 AFIX 0 C10 1 -0.047175 0.395721 0.189144 11.00000 0.05570 0.04252 = 0.03123 -0.00029 0.01397 0.02314 AFIX 137 H10A 2 0.018689 0.450425 0.183701 11.00000 -1.50000 H10B 2 -0.103091 0.411312 0.226938 11.00000 -1.50000 H10C 2 -0.108663 0.387831 0.146767 11.00000 -1.50000 AFIX 0 C11 1 -0.075338 0.177501 0.230051 11.00000 0.04461 0.05032 = 0.03594 -0.00661 0.02203 -0.01801 AFIX 137 H11A 2 -0.139965 0.162815 0.189681 11.00000 -1.50000 H11B 2 -0.127838 0.201319 0.267238 11.00000 -1.50000 H11C 2 -0.024184 0.116510 0.244615 11.00000 -1.50000 AFIX 0 C12 1 0.168877 0.300964 0.288479 11.00000 0.04121 0.04689 = 0.02258 -0.00792 0.00197 -0.00075 AFIX 137 H12A 2 0.215450 0.238505 0.303752 11.00000 -1.50000 H12B 2 0.113674 0.325889 0.324329 11.00000 -1.50000 H12C 2 0.238949 0.351080 0.279182 11.00000 -1.50000 AFIX 0 PART 1 C13A 1 0.426987 0.357908 -0.002183 10.50000 0.02179 0.02613 = 0.02432 -0.00361 0.00717 -0.01046 C14A 1 0.492040 0.314886 0.058310 10.50000 0.01621 0.02480 = 0.04766 -0.00095 0.00500 -0.00524 C15A 1 0.446389 0.369579 0.114563 10.50000 0.02302 0.03423 = 0.02283 0.00814 -0.00543 -0.01242 C16A 1 0.352868 0.444492 0.087371 10.50000 0.03039 0.02373 = 0.02563 -0.00782 0.01040 -0.01084 C17A 1 0.339581 0.437337 0.015101 10.50000 0.02131 0.01948 = 0.02392 0.00467 0.00196 -0.00463 C18A 1 0.450544 0.325904 -0.073941 10.50000 0.05167 0.05934 = 0.04157 -0.02524 0.03083 -0.03415 AFIX 137 H18A 2 0.519888 0.272025 -0.071964 10.50000 -1.50000 H18B 2 0.484342 0.383136 -0.098931 10.50000 -1.50000 H18C 2 0.362697 0.301775 -0.097513 10.50000 -1.50000 AFIX 0 C19A 1 0.601651 0.234349 0.065367 10.50000 0.01843 0.03712 = 0.11937 0.01417 0.00803 -0.00062 AFIX 137 H19A 2 0.585833 0.190987 0.104176 10.50000 -1.50000 H19B 2 0.693990 0.265278 0.073181 10.50000 -1.50000 H19C 2 0.596539 0.194314 0.023343 10.50000 -1.50000 AFIX 0 C20A 1 0.500487 0.357148 0.188477 10.50000 0.05596 0.07899 = 0.03044 0.01917 -0.01839 -0.03798 AFIX 137 H20A 2 0.445865 0.399031 0.217047 10.50000 -1.50000 H20B 2 0.598510 0.377560 0.194804 10.50000 -1.50000 H20C 2 0.492352 0.286750 0.201763 10.50000 -1.50000 AFIX 0 C21A 1 0.276520 0.518484 0.128469 10.50000 0.06146 0.03163 = 0.05887 -0.02201 0.03225 -0.01665 AFIX 137 H21A 2 0.190722 0.539928 0.101641 10.50000 -1.50000 H21B 2 0.336050 0.576902 0.139529 10.50000 -1.50000 H21C 2 0.253240 0.486638 0.170907 10.50000 -1.50000 AFIX 0 C22A 1 0.250089 0.498762 -0.035035 10.50000 0.03934 0.03530 = 0.04745 0.02149 -0.01298 -0.01053 AFIX 137 H22A 2 0.168489 0.459521 -0.052612 10.50000 -1.50000 H22B 2 0.303449 0.517919 -0.073065 10.50000 -1.50000 H22C 2 0.219503 0.559221 -0.012385 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C13B 1 0.456936 0.337386 0.011811 10.50000 0.02740 0.03222 = 0.02843 -0.00431 0.01025 -0.01508 C14B 1 0.489710 0.323857 0.082990 10.50000 0.01680 0.02381 = 0.03111 0.00165 0.00181 -0.00618 C15B 1 0.416246 0.396298 0.118390 10.50000 0.02147 0.02374 = 0.02119 -0.00120 0.00073 -0.00667 C16B 1 0.336928 0.454782 0.069479 10.50000 0.02219 0.01704 = 0.04995 0.00479 -0.00260 -0.00596 C17B 1 0.363007 0.418556 0.003601 10.50000 0.03167 0.03800 = 0.02443 0.01204 -0.00559 -0.01915 C18B 1 0.517527 0.280694 -0.043934 10.50000 0.06055 0.06562 = 0.05067 -0.02431 0.03487 -0.03660 AFIX 137 H18D 2 0.511072 0.208606 -0.035219 10.50000 -1.50000 H18E 2 0.615505 0.299523 -0.045165 10.50000 -1.50000 H18F 2 0.465747 0.296770 -0.087979 10.50000 -1.50000 AFIX 0 C19B 1 0.597214 0.250399 0.113642 10.50000 0.02100 0.03832 = 0.06853 0.00802 0.00166 -0.00068 AFIX 137 H19D 2 0.587132 0.242333 0.162552 10.50000 -1.50000 H19E 2 0.690716 0.275679 0.107664 10.50000 -1.50000 H19F 2 0.583594 0.185489 0.090613 10.50000 -1.50000 AFIX 0 C20B 1 0.433308 0.410963 0.194879 10.50000 0.04662 0.05520 = 0.02380 -0.00663 0.00121 -0.02249 AFIX 137 H20D 2 0.360794 0.456446 0.208207 10.50000 -1.50000 H20E 2 0.525239 0.439821 0.208530 10.50000 -1.50000 H20F 2 0.424984 0.346156 0.217627 10.50000 -1.50000 AFIX 0 C21B 1 0.235907 0.536776 0.083146 10.50000 0.03319 0.02138 = 0.10656 0.00188 -0.00197 -0.00134 AFIX 137 H21D 2 0.140347 0.512659 0.072288 10.50000 -1.50000 H21E 2 0.252067 0.595028 0.054538 10.50000 -1.50000 H21F 2 0.249560 0.556005 0.131508 10.50000 -1.50000 AFIX 0 C22B 1 0.294559 0.462861 -0.061942 10.50000 0.07126 0.06828 = 0.04694 0.03720 -0.02791 -0.04725 AFIX 137 H22D 2 0.193582 0.466169 -0.059603 10.50000 -1.50000 H22E 2 0.314697 0.420682 -0.100670 10.50000 -1.50000 H22F 2 0.330957 0.530499 -0.068108 10.50000 -1.50000 AFIX 0 HKLF 4 REM GeC4(CH3)2(Si(CH3)3)2Al(C10H15) in P2(1)/n REM wR2 = 0.0825, GooF = S = 1.092, Restrained GooF = 1.092 for all data REM R1 = 0.0284 for 9829 Fo > 4sig(Fo) and 0.0336 for all 11052 data REM 343 parameters refined using 0 restraints END WGHT 0.0448 0.6013 REM Highest difference peak 1.556, deepest hole -0.406, 1-sigma level 0.072 Q1 1 0.0169 0.1922 0.0552 11.00000 0.05 1.56 Q2 1 0.0098 0.3157 0.0347 11.00000 0.05 0.72 Q3 1 0.1343 0.1947 -0.0962 11.00000 0.05 0.65 Q4 1 -0.0167 0.3039 0.0227 11.00000 0.05 0.59 Q5 1 0.0627 0.2550 0.0803 11.00000 0.05 0.53 Q6 1 0.2014 0.1450 0.0298 11.00000 0.05 0.53 Q7 1 0.2412 0.1396 0.0943 11.00000 0.05 0.53 Q8 1 0.2586 0.3422 0.0572 11.00000 0.05 0.50 Q9 1 0.1797 0.1924 0.1253 11.00000 0.05 0.50 Q10 1 0.1158 0.2850 0.2512 11.00000 0.05 0.44 Q11 1 0.0324 0.3400 0.2003 11.00000 0.05 0.42 Q12 1 0.2693 0.1322 0.1545 11.00000 0.05 0.42 Q13 1 0.1426 0.1564 -0.0315 11.00000 0.05 0.37 Q14 1 0.2952 0.0803 0.0509 11.00000 0.05 0.37 Q15 1 0.2936 0.1338 -0.1271 11.00000 0.05 0.35 Q16 1 0.0362 0.0925 -0.0975 11.00000 0.05 0.34 Q17 1 0.1755 0.1092 -0.0808 11.00000 0.05 0.33 Q18 1 0.3217 0.0455 0.1840 11.00000 0.05 0.33 Q19 1 0.1625 0.2620 0.2861 11.00000 0.05 0.31 Q20 1 0.0554 0.0202 -0.0885 11.00000 0.05 0.30 Q21 1 0.1855 0.2250 0.0105 11.00000 0.05 0.30 Q22 1 0.3717 0.4004 0.0952 11.00000 0.05 0.29 Q23 1 0.4259 0.4354 0.1090 11.00000 0.05 0.29 Q24 1 -0.0238 0.2254 0.2221 11.00000 0.05 0.28 Q25 1 0.0192 0.2342 -0.1240 11.00000 0.05 0.28 Q26 1 0.0825 0.3160 -0.1262 11.00000 0.05 0.27 Q27 1 0.3057 0.4580 -0.0119 11.00000 0.05 0.27 Q28 1 0.0978 0.2542 0.1607 11.00000 0.05 0.27 Q29 1 0.2469 0.2409 0.0446 11.00000 0.05 0.27 Q30 1 0.5604 0.2514 -0.0127 11.00000 0.05 0.26 Q31 1 0.4457 0.3156 0.0282 11.00000 0.05 0.26 Q32 1 0.4428 0.3790 0.0173 11.00000 0.05 0.26 Q33 1 0.3969 0.1401 0.1958 11.00000 0.05 0.26 Q34 1 0.3808 0.3665 0.0002 11.00000 0.05 0.26 Q35 1 0.3056 0.4758 0.0704 11.00000 0.05 0.26 Q36 1 0.4230 0.3965 0.0069 11.00000 0.05 0.25 Q37 1 0.5888 0.2796 0.1453 11.00000 0.05 0.25 Q38 1 -0.0716 0.2259 0.2203 11.00000 0.05 0.25 Q39 1 0.3168 0.4347 0.0513 11.00000 0.05 0.24 Q40 1 0.0761 0.2471 0.2143 11.00000 0.05 0.23 Q41 1 0.3842 0.3795 -0.0900 11.00000 0.05 0.23 Q42 1 0.1201 0.2102 0.0080 11.00000 0.05 0.22 Q43 1 -0.1143 0.1773 0.2041 11.00000 0.05 0.22 Q44 1 0.4991 0.3583 0.0445 11.00000 0.05 0.22 Q45 1 0.4737 0.3500 0.1250 11.00000 0.05 0.22 Q46 1 -0.0465 0.4215 0.1588 11.00000 0.05 0.21 Q47 1 0.3864 0.4235 0.0204 11.00000 0.05 0.21 Q48 1 0.2289 0.1042 -0.1081 11.00000 0.05 0.21 Q49 1 0.2696 0.1160 0.2303 11.00000 0.05 0.21 Q50 1 0.3348 -0.0154 0.0533 11.00000 0.05 0.21 ; _shelx_res_checksum 62443 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Ge1 Ge 0.01535(2) 0.25808(2) 0.04137(2) 0.01971(3) Uani 1 1 d . . . . . Si1 Si 0.13273(3) 0.14180(2) -0.08752(2) 0.02400(6) Uani 1 1 d . . . . . Si2 Si 0.05102(3) 0.27683(2) 0.20825(2) 0.02192(5) Uani 1 1 d . . . . . Al1 Al 0.26978(3) 0.29136(2) 0.06199(2) 0.01658(5) Uani 1 1 d . . . . . C1 C 0.16339(9) 0.17429(7) 0.00484(5) 0.01895(14) Uani 1 1 d . . . . . C2 C 0.24797(9) 0.12187(7) 0.05834(5) 0.01933(15) Uani 1 1 d . . . . . C3 C 0.22979(9) 0.15395(7) 0.12596(5) 0.01820(14) Uani 1 1 d . . . . . C4 C 0.12915(10) 0.23342(7) 0.13041(5) 0.01798(14) Uani 1 1 d . . . . . C5 C 0.35071(13) 0.04160(9) 0.04313(7) 0.0311(2) Uani 1 1 d . . . . . H5A H 0.407203 0.065237 0.007416 0.047 Uiso 1 1 calc R U . . . H5B H 0.300175 -0.019094 0.027351 0.047 Uiso 1 1 calc R U . . . H5C H 0.411520 0.026485 0.084749 0.047 Uiso 1 1 calc R U . . . C6 C 0.31333(12) 0.11050(8) 0.18824(6) 0.02774(19) Uani 1 1 d . . . . . H6A H 0.400779 0.082674 0.174817 0.042 Uiso 1 1 calc R U . . . H6B H 0.259418 0.057313 0.207856 0.042 Uiso 1 1 calc R U . . . H6C H 0.333892 0.163394 0.222350 0.042 Uiso 1 1 calc R U . . . C7 C 0.0749(2) 0.25757(11) -0.13730(7) 0.0449(4) Uani 1 1 d . . . . . H7A H 0.004864 0.293168 -0.113486 0.067 Uiso 1 1 calc R U . . . H7B H 0.034529 0.238321 -0.183141 0.067 Uiso 1 1 calc R U . . . H7C H 0.155282 0.301469 -0.141176 0.067 Uiso 1 1 calc R U . . . C8 C -0.01376(14) 0.04973(10) -0.09831(6) 0.0354(3) Uani 1 1 d . . . . . H8A H 0.011451 -0.010626 -0.071481 0.053 Uiso 1 1 calc R U . . . H8B H -0.031910 0.031829 -0.146759 0.053 Uiso 1 1 calc R U . . . H8C H -0.097633 0.079690 -0.082334 0.053 Uiso 1 1 calc R U . . . C9 C 0.27917(15) 0.08213(15) -0.12982(7) 0.0479(4) Uani 1 1 d . . . . . H9A H 0.361519 0.125467 -0.124076 0.072 Uiso 1 1 calc R U . . . H9B H 0.250790 0.073028 -0.178710 0.072 Uiso 1 1 calc R U . . . H9C H 0.301469 0.016821 -0.108709 0.072 Uiso 1 1 calc R U . . . C10 C -0.04718(17) 0.39572(11) 0.18914(7) 0.0425(3) Uani 1 1 d . . . . . H10A H 0.018689 0.450425 0.183701 0.064 Uiso 1 1 calc R U . . . H10B H -0.103091 0.411312 0.226938 0.064 Uiso 1 1 calc R U . . . H10C H -0.108663 0.387831 0.146767 0.064 Uiso 1 1 calc R U . . . C11 C -0.07534(16) 0.17750(12) 0.23005(7) 0.0425(3) Uani 1 1 d . . . . . H11A H -0.139965 0.162815 0.189681 0.064 Uiso 1 1 calc R U . . . H11B H -0.127838 0.201319 0.267238 0.064 Uiso 1 1 calc R U . . . H11C H -0.024184 0.116510 0.244615 0.064 Uiso 1 1 calc R U . . . C12 C 0.16888(15) 0.30096(12) 0.28848(6) 0.0370(3) Uani 1 1 d . . . . . H12A H 0.215450 0.238505 0.303752 0.055 Uiso 1 1 calc R U . . . H12B H 0.113674 0.325889 0.324329 0.055 Uiso 1 1 calc R U . . . H12C H 0.238949 0.351080 0.279182 0.055 Uiso 1 1 calc R U . . . C13A C 0.4270(4) 0.3579(3) -0.0022(3) 0.0238(6) Uani 0.5 1 d . . P A 1 C14A C 0.4920(4) 0.3149(3) 0.0583(2) 0.0294(7) Uani 0.5 1 d . . P A 1 C15A C 0.4464(4) 0.3696(3) 0.1146(2) 0.0272(8) Uani 0.5 1 d . . P A 1 C16A C 0.3529(6) 0.4445(4) 0.0874(2) 0.0261(10) Uani 0.5 1 d . . P A 1 C17A C 0.3396(6) 0.4373(4) 0.0151(3) 0.0216(7) Uani 0.5 1 d . . P A 1 C18A C 0.4505(4) 0.3259(3) -0.07394(17) 0.0492(9) Uani 0.5 1 d . . P A 1 H18A H 0.519888 0.272025 -0.071964 0.074 Uiso 0.5 1 calc R U P A 1 H18B H 0.484342 0.383136 -0.098931 0.074 Uiso 0.5 1 calc R U P A 1 H18C H 0.362697 0.301775 -0.097513 0.074 Uiso 0.5 1 calc R U P A 1 C19A C 0.6017(3) 0.2343(3) 0.0654(3) 0.0582(12) Uani 0.5 1 d . . P A 1 H19A H 0.585833 0.190987 0.104176 0.087 Uiso 0.5 1 calc R U P A 1 H19B H 0.693990 0.265278 0.073181 0.087 Uiso 0.5 1 calc R U P A 1 H19C H 0.596539 0.194314 0.023343 0.087 Uiso 0.5 1 calc R U P A 1 C20A C 0.5005(4) 0.3571(3) 0.18848(16) 0.0566(11) Uani 0.5 1 d . . P A 1 H20A H 0.445865 0.399031 0.217047 0.085 Uiso 0.5 1 calc R U P A 1 H20B H 0.598510 0.377560 0.194804 0.085 Uiso 0.5 1 calc R U P A 1 H20C H 0.492352 0.286750 0.201763 0.085 Uiso 0.5 1 calc R U P A 1 C21A C 0.2765(4) 0.5185(2) 0.12847(19) 0.0490(8) Uani 0.5 1 d . . P A 1 H21A H 0.190722 0.539928 0.101641 0.073 Uiso 0.5 1 calc R U P A 1 H21B H 0.336050 0.576902 0.139529 0.073 Uiso 0.5 1 calc R U P A 1 H21C H 0.253240 0.486638 0.170907 0.073 Uiso 0.5 1 calc R U P A 1 C22A C 0.2501(4) 0.4988(2) -0.03504(19) 0.0418(7) Uani 0.5 1 d . . P A 1 H22A H 0.168489 0.459521 -0.052612 0.063 Uiso 0.5 1 calc R U P A 1 H22B H 0.303449 0.517919 -0.073065 0.063 Uiso 0.5 1 calc R U P A 1 H22C H 0.219503 0.559221 -0.012385 0.063 Uiso 0.5 1 calc R U P A 1 C13B C 0.4569(5) 0.3374(4) 0.0118(2) 0.0289(8) Uani 0.5 1 d . . P A 2 C14B C 0.4897(4) 0.3239(3) 0.08299(19) 0.0239(6) Uani 0.5 1 d . . P A 2 C15B C 0.4162(4) 0.3963(3) 0.1184(3) 0.0222(6) Uani 0.5 1 d . . P A 2 C16B C 0.3369(7) 0.4548(5) 0.0695(3) 0.0301(11) Uani 0.5 1 d . . P A 2 C17B C 0.3630(6) 0.4186(4) 0.0036(3) 0.0319(12) Uani 0.5 1 d . . P A 2 C18B C 0.5175(5) 0.2807(3) -0.0439(2) 0.0571(11) Uani 0.5 1 d . . P A 2 H18D H 0.511072 0.208606 -0.035219 0.086 Uiso 0.5 1 calc R U P A 2 H18E H 0.615505 0.299523 -0.045165 0.086 Uiso 0.5 1 calc R U P A 2 H18F H 0.465747 0.296770 -0.087979 0.086 Uiso 0.5 1 calc R U P A 2 C19B C 0.5972(3) 0.2504(2) 0.1136(2) 0.0428(7) Uani 0.5 1 d . . P A 2 H19D H 0.587132 0.242333 0.162552 0.064 Uiso 0.5 1 calc R U P A 2 H19E H 0.690716 0.275679 0.107664 0.064 Uiso 0.5 1 calc R U P A 2 H19F H 0.583594 0.185489 0.090613 0.064 Uiso 0.5 1 calc R U P A 2 C20B C 0.4333(4) 0.4110(3) 0.19488(13) 0.0420(6) Uani 0.5 1 d . . P A 2 H20D H 0.360794 0.456446 0.208207 0.063 Uiso 0.5 1 calc R U P A 2 H20E H 0.525239 0.439821 0.208530 0.063 Uiso 0.5 1 calc R U P A 2 H20F H 0.424984 0.346156 0.217627 0.063 Uiso 0.5 1 calc R U P A 2 C21B C 0.2359(3) 0.5368(2) 0.0831(3) 0.0543(10) Uani 0.5 1 d . . P A 2 H21D H 0.140347 0.512659 0.072288 0.081 Uiso 0.5 1 calc R U P A 2 H21E H 0.252067 0.595028 0.054538 0.081 Uiso 0.5 1 calc R U P A 2 H21F H 0.249560 0.556005 0.131508 0.081 Uiso 0.5 1 calc R U P A 2 C22B C 0.2946(5) 0.4629(4) -0.0619(2) 0.0643(14) Uani 0.5 1 d . . P A 2 H22D H 0.193582 0.466169 -0.059603 0.096 Uiso 0.5 1 calc R U P A 2 H22E H 0.314697 0.420682 -0.100670 0.096 Uiso 0.5 1 calc R U P A 2 H22F H 0.330957 0.530499 -0.068108 0.096 Uiso 0.5 1 calc R U P A 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 Ge1 0.01424(5) 0.02599(5) 0.01891(5) -0.00012(3) 0.00168(3) 0.00025(3) Si1 0.02570(13) 0.02893(13) 0.01815(11) -0.00579(9) 0.00618(9) -0.01098(10) Si2 0.02407(12) 0.02537(12) 0.01721(11) -0.00059(9) 0.00670(9) 0.00028(10) Al1 0.01571(11) 0.01772(12) 0.01642(11) 0.00072(9) 0.00203(9) -0.00353(9) C1 0.0175(3) 0.0213(4) 0.0185(3) -0.0030(3) 0.0044(3) -0.0042(3) C2 0.0186(3) 0.0169(3) 0.0234(4) -0.0013(3) 0.0062(3) -0.0019(3) C3 0.0178(3) 0.0170(3) 0.0201(3) 0.0026(3) 0.0034(3) -0.0008(3) C4 0.0180(3) 0.0196(3) 0.0168(3) 0.0007(3) 0.0043(3) -0.0004(3) C5 0.0311(5) 0.0247(4) 0.0393(6) -0.0021(4) 0.0129(4) 0.0065(4) C6 0.0295(5) 0.0266(4) 0.0266(4) 0.0077(4) 0.0002(4) 0.0036(4) C7 0.0713(11) 0.0391(7) 0.0226(5) 0.0013(4) -0.0047(6) -0.0158(6) C8 0.0384(6) 0.0400(6) 0.0279(5) -0.0064(4) 0.0036(4) -0.0205(5) C9 0.0387(7) 0.0726(10) 0.0351(6) -0.0233(7) 0.0166(5) -0.0080(7) C10 0.0557(8) 0.0425(7) 0.0312(6) -0.0003(5) 0.0140(5) 0.0231(6) C11 0.0446(7) 0.0503(8) 0.0359(6) -0.0066(5) 0.0220(5) -0.0180(6) C12 0.0412(6) 0.0469(7) 0.0226(5) -0.0079(4) 0.0020(4) -0.0007(5) C13A 0.0218(16) 0.0261(18) 0.0243(17) -0.0036(11) 0.0072(11) -0.0105(12) C14A 0.0162(9) 0.0248(11) 0.048(2) -0.0010(18) 0.0050(17) -0.0052(7) C15A 0.0230(16) 0.034(2) 0.0228(15) 0.0081(17) -0.0054(13) -0.0124(12) C16A 0.030(2) 0.024(2) 0.0256(18) -0.0078(15) 0.0104(16) -0.0108(16) C17A 0.0213(14) 0.0195(13) 0.024(2) 0.0047(10) 0.0020(10) -0.0046(10) C18A 0.0517(17) 0.059(2) 0.0416(15) -0.0252(14) 0.0308(14) -0.0342(16) C19A 0.0184(11) 0.0371(15) 0.119(4) 0.0142(19) 0.0080(17) -0.0006(9) C20A 0.0560(19) 0.079(3) 0.0304(13) 0.0192(15) -0.0184(13) -0.0380(19) C21A 0.061(2) 0.0316(13) 0.0589(18) -0.0220(13) 0.0323(16) -0.0166(13) C22A 0.0393(15) 0.0353(14) 0.0475(18) 0.0215(12) -0.0130(13) -0.0105(11) C13B 0.0274(19) 0.032(2) 0.028(2) -0.0043(13) 0.0102(14) -0.0151(14) C14B 0.0168(9) 0.0238(13) 0.0311(14) 0.0017(13) 0.0018(13) -0.0062(9) C15B 0.0215(14) 0.0237(14) 0.0212(10) -0.0012(13) 0.0007(12) -0.0067(9) C16B 0.0222(12) 0.0170(10) 0.050(3) 0.005(2) -0.0026(19) -0.0060(8) C17B 0.032(3) 0.038(3) 0.024(2) 0.0120(16) -0.0056(14) -0.019(2) C18B 0.061(2) 0.066(2) 0.051(2) -0.0243(17) 0.0349(18) -0.0366(19) C19B 0.0210(11) 0.0383(14) 0.069(2) 0.0080(14) 0.0017(13) -0.0007(9) C20B 0.0466(16) 0.0552(18) 0.0238(10) -0.0066(11) 0.0012(10) -0.0225(14) C21B 0.0332(13) 0.0214(11) 0.107(3) 0.0019(15) -0.0020(16) -0.0013(9) C22B 0.071(3) 0.068(3) 0.0469(19) 0.0372(18) -0.0279(18) -0.047(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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge 0.1547 1.8001 '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 C1 Ge1 C4 82.56(4) C1 Ge1 Al1 55.36(3) C4 Ge1 Al1 55.74(3) C1 Si1 C8 108.17(5) C1 Si1 C9 118.19(6) C8 Si1 C9 105.22(7) C1 Si1 C7 109.04(5) C8 Si1 C7 107.30(7) C9 Si1 C7 108.39(9) C4 Si2 C10 109.70(5) C4 Si2 C11 106.86(5) C10 Si2 C11 108.55(8) C4 Si2 C12 118.81(5) C10 Si2 C12 106.09(7) C11 Si2 C12 106.48(7) C1 Al1 C4 76.32(3) C1 Al1 C14B 131.40(9) C4 Al1 C14B 128.31(11) C1 Al1 C15A 156.85(11) C4 Al1 C15A 112.95(12) C1 Al1 C14A 121.03(12) C4 Al1 C14A 139.28(11) C15A Al1 C14A 38.35(15) C1 Al1 C15B 169.08(9) C4 Al1 C15B 109.09(13) C14B Al1 C15B 37.83(13) C1 Al1 C13B 109.88(14) C4 Al1 C13B 165.16(11) C14B Al1 C13B 37.57(14) C15B Al1 C13B 62.61(18) C1 Al1 C16A 158.98(11) C4 Al1 C16A 115.17(14) C15A Al1 C16A 37.46(18) C14A Al1 C16A 62.7(2) C1 Al1 C13A 108.18(13) C4 Al1 C13A 175.27(13) C15A Al1 C13A 62.34(17) C14A Al1 C13A 37.21(14) C16A Al1 C13A 61.06(19) C1 Al1 C2 38.22(4) C4 Al1 C2 66.31(3) C14B Al1 C2 106.94(11) C15A Al1 C2 124.01(12) C14A Al1 C2 103.37(12) C15B Al1 C2 134.38(9) C13B Al1 C2 109.73(15) C16A Al1 C2 161.42(13) C13A Al1 C2 116.21(12) C1 Al1 C16B 149.00(12) C4 Al1 C16B 119.91(17) C14B Al1 C16B 61.9(2) C15B Al1 C16B 36.49(16) C13B Al1 C16B 61.7(2) C2 Al1 C16B 168.80(16) C1 Al1 C3 66.49(3) C4 Al1 C3 38.05(3) C14B Al1 C3 105.70(12) C15A Al1 C3 106.93(12) C14A Al1 C3 110.73(11) C15B Al1 C3 111.58(12) C13B Al1 C3 130.87(13) C16A Al1 C3 133.62(11) C13A Al1 C3 141.95(10) C2 Al1 C3 36.43(3) C16B Al1 C3 142.99(13) C2 C1 Si1 128.38(7) C2 C1 Ge1 112.48(6) Si1 C1 Ge1 115.29(5) C2 C1 Al1 76.26(5) Si1 C1 Al1 135.11(5) Ge1 C1 Al1 74.05(3) C3 C2 C1 114.90(8) C3 C2 C5 122.72(9) C1 C2 C5 122.35(9) C3 C2 Al1 71.94(5) C1 C2 Al1 65.53(5) C5 C2 Al1 130.75(7) C2 C3 C4 114.87(8) C2 C3 C6 122.36(9) C4 C3 C6 122.73(8) C2 C3 Al1 71.63(5) C4 C3 Al1 65.95(5) C6 C3 Al1 130.47(7) C3 C4 Si2 127.24(7) C3 C4 Ge1 112.54(6) Si2 C4 Ge1 115.80(5) C3 C4 Al1 76.01(5) Si2 C4 Al1 137.15(5) Ge1 C4 Al1 73.74(3) C2 C5 H5A 109.5 C2 C5 H5B 109.5 H5A C5 H5B 109.5 C2 C5 H5C 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 C3 C6 H6A 109.5 C3 C6 H6B 109.5 H6A C6 H6B 109.5 C3 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 Si1 C7 H7A 109.5 Si1 C7 H7B 109.5 H7A C7 H7B 109.5 Si1 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 Si1 C8 H8A 109.5 Si1 C8 H8B 109.5 H8A C8 H8B 109.5 Si1 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 Si1 C9 H9A 109.5 Si1 C9 H9B 109.5 H9A C9 H9B 109.5 Si1 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 Si2 C10 H10A 109.5 Si2 C10 H10B 109.5 H10A C10 H10B 109.5 Si2 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 Si2 C11 H11A 109.5 Si2 C11 H11B 109.5 H11A C11 H11B 109.5 Si2 C11 H11C 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 Si2 C12 H12A 109.5 Si2 C12 H12B 109.5 H12A C12 H12B 109.5 Si2 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C14A C13A C17A 109.3(4) C14A C13A C18A 125.2(4) C17A C13A C18A 125.6(4) C14A C13A Al1 68.7(2) C17A C13A Al1 73.3(3) C18A C13A Al1 125.6(3) C13A C14A C15A 107.3(3) C13A C14A C19A 128.3(4) C15A C14A C19A 124.0(4) C13A C14A Al1 74.1(2) C15A C14A Al1 70.8(2) C19A C14A Al1 125.4(2) C16A C15A C14A 107.5(4) C16A C15A C20A 126.3(4) C14A C15A C20A 125.9(4) C16A C15A Al1 73.6(3) C14A C15A Al1 70.9(2) C20A C15A Al1 126.1(3) C17A C16A C15A 108.9(5) C17A C16A C21A 125.3(4) C15A C16A C21A 125.8(4) C17A C16A Al1 73.6(3) C15A C16A Al1 68.9(3) C21A C16A Al1 122.3(4) C13A C17A C16A 107.0(5) C13A C17A C22A 125.0(4) C16A C17A C22A 128.0(4) C13A C17A Al1 70.3(3) C16A C17A Al1 69.9(3) C22A C17A Al1 124.1(4) C13A C18A H18A 109.5 C13A C18A H18B 109.5 H18A C18A H18B 109.5 C13A C18A H18C 109.5 H18A C18A H18C 109.5 H18B C18A H18C 109.5 C14A C19A H19A 109.5 C14A C19A H19B 109.5 H19A C19A H19B 109.5 C14A C19A H19C 109.5 H19A C19A H19C 109.5 H19B C19A H19C 109.5 C15A C20A H20A 109.5 C15A C20A H20B 109.5 H20A C20A H20B 109.5 C15A C20A H20C 109.5 H20A C20A H20C 109.5 H20B C20A H20C 109.5 C16A C21A H21A 109.5 C16A C21A H21B 109.5 H21A C21A H21B 109.5 C16A C21A H21C 109.5 H21A C21A H21C 109.5 H21B C21A H21C 109.5 C17A C22A H22A 109.5 C17A C22A H22B 109.5 H22A C22A H22B 109.5 C17A C22A H22C 109.5 H22A C22A H22C 109.5 H22B C22A H22C 109.5 C17B C13B C14B 106.9(4) C17B C13B C18B 126.6(4) C14B C13B C18B 126.3(4) C17B C13B Al1 73.9(3) C14B C13B Al1 69.0(2) C18B C13B Al1 125.1(3) C13B C14B C15B 108.8(3) C13B C14B C19B 123.8(4) C15B C14B C19B 127.1(3) C13B C14B Al1 73.4(2) C15B C14B Al1 72.8(2) C19B C14B Al1 124.7(2) C16B C15B C14B 108.0(4) C16B C15B C20B 127.5(4) C14B C15B C20B 124.3(3) C16B C15B Al1 74.3(3) C14B C15B Al1 69.4(2) C20B C15B Al1 125.8(3) C15B C16B C17B 107.5(5) C15B C16B C21B 126.9(5) C17B C16B C21B 125.5(4) C15B C16B Al1 69.2(3) C17B C16B Al1 71.9(4) C21B C16B Al1 121.5(4) C13B C17B C16B 108.9(5) C13B C17B C22B 128.4(5) C16B C17B C22B 122.7(5) C13B C17B Al1 69.6(3) C16B C17B Al1 71.6(3) C22B C17B Al1 124.0(4) C13B C18B H18D 109.5 C13B C18B H18E 109.5 H18D C18B H18E 109.5 C13B C18B H18F 109.5 H18D C18B H18F 109.5 H18E C18B H18F 109.5 C14B C19B H19D 109.5 C14B C19B H19E 109.5 H19D C19B H19E 109.5 C14B C19B H19F 109.5 H19D C19B H19F 109.5 H19E C19B H19F 109.5 C15B C20B H20D 109.5 C15B C20B H20E 109.5 H20D C20B H20E 109.5 C15B C20B H20F 109.5 H20D C20B H20F 109.5 H20E C20B H20F 109.5 C16B C21B H21D 109.5 C16B C21B H21E 109.5 H21D C21B H21E 109.5 C16B C21B H21F 109.5 H21D C21B H21F 109.5 H21E C21B H21F 109.5 C17B C22B H22D 109.5 C17B C22B H22E 109.5 H22D C22B H22E 109.5 C17B C22B H22F 109.5 H22D C22B H22F 109.5 H22E C22B H22F 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ge1 C1 1.9991(9) Ge1 C4 2.0004(9) Ge1 Al1 2.4878(3) Si1 C1 1.8599(9) Si1 C8 1.8687(11) Si1 C9 1.8815(14) Si1 C7 1.8836(15) Si2 C4 1.8591(9) Si2 C10 1.8671(13) Si2 C11 1.8770(13) Si2 C12 1.8798(13) Al1 C1 2.1286(9) Al1 C4 2.1417(9) Al1 C14B 2.165(4) Al1 C15A 2.172(4) Al1 C14A 2.174(4) Al1 C15B 2.210(4) Al1 C13B 2.223(5) Al1 C16A 2.234(6) Al1 C13A 2.244(5) Al1 C2 2.2718(9) Al1 C16B 2.275(6) Al1 C3 2.2758(9) C1 C2 1.4469(13) C2 C3 1.4213(13) C2 C5 1.5079(14) C3 C4 1.4455(13) C3 C6 1.5137(14) C5 H5A 0.9800 C5 H5B 0.9800 C5 H5C 0.9800 C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 H7A 0.9800 C7 H7B 0.9800 C7 H7C 0.9800 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C11 H11A 0.9800 C11 H11B 0.9800 C11 H11C 0.9800 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13A C14A 1.411(6) C13A C17A 1.415(6) C13A C18A 1.510(6) C14A C15A 1.428(6) C14A C19A 1.504(5) C15A C16A 1.416(7) C15A C20A 1.503(5) C16A C17A 1.415(8) C16A C21A 1.510(7) C17A C22A 1.491(7) C18A H18A 0.9800 C18A H18B 0.9800 C18A H18C 0.9800 C19A H19A 0.9800 C19A H19B 0.9800 C19A H19C 0.9800 C20A H20A 0.9800 C20A H20B 0.9800 C20A H20C 0.9800 C21A H21A 0.9800 C21A H21B 0.9800 C21A H21C 0.9800 C22A H22A 0.9800 C22A H22B 0.9800 C22A H22C 0.9800 C13B C17B 1.411(8) C13B C14B 1.414(6) C13B C18B 1.494(7) C14B C15B 1.419(5) C14B C19B 1.509(5) C15B C16B 1.406(6) C15B C20B 1.507(5) C16B C17B 1.425(9) C16B C21B 1.506(8) C17B C22B 1.509(7) C18B H18D 0.9800 C18B H18E 0.9800 C18B H18F 0.9800 C19B H19D 0.9800 C19B H19E 0.9800 C19B H19F 0.9800 C20B H20D 0.9800 C20B H20E 0.9800 C20B H20F 0.9800 C21B H21D 0.9800 C21B H21E 0.9800 C21B H21F 0.9800 C22B H22D 0.9800 C22B H22E 0.9800 C22B H22F 0.9800 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 C8 Si1 C1 C2 85.25(10) C9 Si1 C1 C2 -34.06(11) C7 Si1 C1 C2 -158.37(10) C8 Si1 C1 Ge1 -70.79(7) C9 Si1 C1 Ge1 169.90(7) C7 Si1 C1 Ge1 45.59(8) C8 Si1 C1 Al1 -163.30(8) C9 Si1 C1 Al1 77.39(10) C7 Si1 C1 Al1 -46.92(10) Si1 C1 C2 C3 -168.48(7) Ge1 C1 C2 C3 -11.89(10) Al1 C1 C2 C3 54.07(7) Si1 C1 C2 C5 13.35(13) Ge1 C1 C2 C5 169.94(8) Al1 C1 C2 C5 -124.10(9) Si1 C1 C2 Al1 137.45(8) Ge1 C1 C2 Al1 -65.96(4) C1 C2 C3 C4 0.33(11) C5 C2 C3 C4 178.49(9) Al1 C2 C3 C4 51.15(7) C1 C2 C3 C6 -177.63(8) C5 C2 C3 C6 0.53(14) Al1 C2 C3 C6 -126.81(9) C1 C2 C3 Al1 -50.82(7) C5 C2 C3 Al1 127.34(9) C2 C3 C4 Si2 166.53(7) C6 C3 C4 Si2 -15.51(13) Al1 C3 C4 Si2 -139.43(8) C2 C3 C4 Ge1 11.39(10) C6 C3 C4 Ge1 -170.66(7) Al1 C3 C4 Ge1 65.43(4) C2 C3 C4 Al1 -54.04(7) C6 C3 C4 Al1 123.92(9) C10 Si2 C4 C3 169.74(9) C11 Si2 C4 C3 -72.78(10) C12 Si2 C4 C3 47.54(11) C10 Si2 C4 Ge1 -35.81(8) C11 Si2 C4 Ge1 81.68(7) C12 Si2 C4 Ge1 -158.00(6) C10 Si2 C4 Al1 57.86(10) C11 Si2 C4 Al1 175.34(8) C12 Si2 C4 Al1 -64.34(10) C17A C13A C14A C15A -1.0(4) C18A C13A C14A C15A 177.3(4) Al1 C13A C14A C15A -63.4(2) C17A C13A C14A C19A -174.7(4) C18A C13A C14A C19A 3.7(6) Al1 C13A C14A C19A 122.9(4) C17A C13A C14A Al1 62.4(3) C18A C13A C14A Al1 -119.3(4) C13A C14A C15A C16A 0.6(4) C19A C14A C15A C16A 174.6(4) Al1 C14A C15A C16A -65.0(3) C13A C14A C15A C20A -173.1(4) C19A C14A C15A C20A 0.9(6) Al1 C14A C15A C20A 121.3(4) C13A C14A C15A Al1 65.6(3) C19A C14A C15A Al1 -120.4(3) C14A C15A C16A C17A 0.0(5) C20A C15A C16A C17A 173.7(4) Al1 C15A C16A C17A -63.2(4) C14A C15A C16A C21A 178.5(4) C20A C15A C16A C21A -7.8(8) Al1 C15A C16A C21A 115.4(5) C14A C15A C16A Al1 63.2(3) C20A C15A C16A Al1 -123.1(4) C14A C13A C17A C16A 1.0(5) C18A C13A C17A C16A -177.3(4) Al1 C13A C17A C16A 60.5(4) C14A C13A C17A C22A -178.0(4) C18A C13A C17A C22A 3.7(7) Al1 C13A C17A C22A -118.5(5) C14A C13A C17A Al1 -59.5(3) C18A C13A C17A Al1 122.1(4) C15A C16A C17A C13A -0.6(6) C21A C16A C17A C13A -179.2(5) Al1 C16A C17A C13A -60.8(4) C15A C16A C17A C22A 178.4(5) C21A C16A C17A C22A -0.2(9) Al1 C16A C17A C22A 118.1(6) C15A C16A C17A Al1 60.2(4) C21A C16A C17A Al1 -118.3(5) C17B C13B C14B C15B 0.0(4) C18B C13B C14B C15B 176.5(4) Al1 C13B C14B C15B -64.7(3) C17B C13B C14B C19B -174.3(4) C18B C13B C14B C19B 2.2(6) Al1 C13B C14B C19B 121.0(3) C17B C13B C14B Al1 64.7(3) C18B C13B C14B Al1 -118.8(4) C13B C14B C15B C16B 0.3(5) C19B C14B C15B C16B 174.4(4) Al1 C14B C15B C16B -64.8(3) C13B C14B C15B C20B -174.9(3) C19B C14B C15B C20B -0.8(6) Al1 C14B C15B C20B 120.0(4) C13B C14B C15B Al1 65.1(3) C19B C14B C15B Al1 -120.8(3) C14B C15B C16B C17B -0.6(5) C20B C15B C16B C17B 174.4(4) Al1 C15B C16B C17B -62.2(4) C14B C15B C16B C21B 176.1(5) C20B C15B C16B C21B -8.9(8) Al1 C15B C16B C21B 114.5(5) C14B C15B C16B Al1 61.6(3) C20B C15B C16B Al1 -123.4(4) C14B C13B C17B C16B -0.4(5) C18B C13B C17B C16B -176.8(5) Al1 C13B C17B C16B 61.1(4) C14B C13B C17B C22B -179.2(5) C18B C13B C17B C22B 4.4(8) Al1 C13B C17B C22B -117.7(5) C14B C13B C17B Al1 -61.5(3) C18B C13B C17B Al1 122.1(4) C15B C16B C17B C13B 0.6(6) C21B C16B C17B C13B -176.1(5) Al1 C16B C17B C13B -59.8(4) C15B C16B C17B C22B 179.5(5) C21B C16B C17B C22B 2.8(9) Al1 C16B C17B C22B 119.1(5) C15B C16B C17B Al1 60.4(4) C21B C16B C17B Al1 -116.3(5)