#------------------------------------------------------------------------------ #$Date: 2019-11-17 06:32:58 +0200 (Sun, 17 Nov 2019) $ #$Revision: 228438 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/11/7121142.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_7121142 loop_ _publ_author_name 'Suzuki, Katsunori' 'Numata, Yasuyuki' 'Fujita, Naoko' 'Hayakawa, Naoki' 'Tanikawa, Tomoharu' 'Hashizume, Daisuke' 'Tamao, Kohei' 'Fueno, Hiroyuki' 'Tanaka, Kazuyoshi' 'Matsuo, Tsukasa' _publ_section_title ; A stable free tetragermacyclobutadiene incorporating fused-ring bulky EMind groups. ; _journal_issue 18 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 2200 _journal_page_last 2203 _journal_paper_doi 10.1039/c7cc09443d _journal_volume 54 _journal_year 2018 _chemical_formula_moiety 'C96 H148 Ge4, 0.5(C6 H14)' _chemical_formula_sum 'C99 H155 Ge4' _chemical_formula_weight 1635.58 _chemical_melting_point 617.0(10) _chemical_name_common 'Ge CBD' _chemical_name_systematic tetragermacyclobutadiene _chemical_properties_physical ', Air-sensitive,Moisture-sensitive,Oxygen-sensitive' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2016-09-20 deposited with the CCDC. 2018-01-15 downloaded from the CCDC. ; _cell_angle_alpha 84.4742(5) _cell_angle_beta 83.1749(6) _cell_angle_gamma 87.3583(8) _cell_formula_units_Z 2 _cell_length_a 10.3376(1) _cell_length_b 17.8421(2) _cell_length_c 25.5819(3) _cell_measurement_reflns_used 264421 _cell_measurement_temperature 90 _cell_measurement_theta_max 33.371 _cell_measurement_theta_min 1.340 _cell_volume 4660.37(9) _computing_cell_refinement HKL2000 _computing_data_collection CrystalClear _computing_data_reduction HKL2000 _computing_molecular_graphics SV _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution SIR2004 _diffrn_ambient_temperature 90 _diffrn_detector_area_resol_mean 7.31 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Rigaku AFC-8 with Saturn70 CCD' _diffrn_measurement_method \w-scan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0655 _diffrn_reflns_av_unetI/netI 0.0408 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 264416 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.371 _diffrn_reflns_theta_min 1.340 _diffrn_source 'Fine-focus rotating anode' _exptl_absorpt_coefficient_mu 1.320 _exptl_absorpt_correction_T_max 0.93689 _exptl_absorpt_correction_T_min 0.83842 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption Correction Program N.W. Alcock (1970). Cryst. Computing, 271 ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.166 _exptl_crystal_description plate _exptl_crystal_F_000 1754 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: hexane and toluene' _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.994 _refine_diff_density_min -0.567 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 967 _refine_ls_number_reflns 35880 _refine_ls_number_restraints 54 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0699 _refine_ls_R_factor_gt 0.0377 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.9394P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0925 _refine_ls_wR_factor_ref 0.1037 _reflns_Friedel_coverage 0.000 _reflns_number_gt 23868 _reflns_number_total 35880 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7cc09443d2.cif _cod_data_source_block ge4 _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '616-618' was changed to '617.0(10)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 7121142--7121143.cif. ; _cod_database_code 7121142 _shelx_shelxl_version_number 2014/7 _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 0.837 _shelx_estimated_absorpt_t_max 0.937 _shelx_res_file ; ge4.res created by SHELXL-2014/7 TITL EMind4Ge4 CELL 0.71073 10.3376 17.8421 25.5819 84.4742 83.1749 87.3583 ZERR 2 0.0001 0.0002 0.0003 0.0005 0.0006 0.0008 LATT 1 SFAC C H Ge UNIT 198 310 8 L.S. 10 FMAP 2 PLAN 10 OMIT 0 1 0 TEMP -183 SIZE 0.14 0.13 0.05 REM Colour Orange REM Shape plate BOND $H CONF ACTA WGHT 0.045200 0.939400 FVAR 2.05265 0.70534 0.70107 0.67351 0.76528 0.62111 MOLE 1 GE1 3 0.262790 0.424731 0.254905 11.00000 0.02649 0.01926 = 0.02320 -0.00355 -0.00288 0.00035 GE2 3 0.168923 0.335441 0.325289 11.00000 0.04788 0.02239 = 0.02187 -0.00438 -0.00634 -0.00079 GE3 3 0.291115 0.255042 0.265790 11.00000 0.03362 0.01933 = 0.02536 -0.00451 -0.00611 -0.00006 GE4 3 0.392152 0.341943 0.195402 11.00000 0.04517 0.02460 = 0.02418 -0.00451 -0.00575 0.00102 C1 1 0.240728 0.536808 0.248302 11.00000 0.02141 0.02027 = 0.02159 -0.00353 -0.00263 0.00070 C2 1 0.116373 0.573228 0.256685 11.00000 0.02064 0.02316 = 0.02308 -0.00523 -0.00338 -0.00079 C3 1 -0.017452 0.539618 0.274896 11.00000 0.01955 0.02641 = 0.03240 -0.00775 -0.00081 -0.00069 C4 1 -0.113249 0.607622 0.264981 11.00000 0.01892 0.03045 = 0.04571 -0.01003 -0.00320 0.00209 AFIX 23 H4A 2 -0.153517 0.603103 0.232244 11.00000 -1.20000 H4B 2 -0.183552 0.608392 0.294814 11.00000 -1.20000 AFIX 0 C5 1 -0.037427 0.681231 0.259595 11.00000 0.02113 0.02651 = 0.03130 -0.00629 -0.00501 0.00471 C6 1 0.102586 0.651833 0.250452 11.00000 0.02102 0.02376 = 0.03076 -0.00552 -0.00479 0.00214 C7 1 0.209890 0.696542 0.238138 11.00000 0.02654 0.01854 = 0.03896 -0.00367 -0.00589 0.00157 AFIX 43 H7 2 0.199559 0.749907 0.234596 11.00000 -1.20000 AFIX 0 C8 1 0.332597 0.661934 0.231084 11.00000 0.02229 0.02355 = 0.02929 -0.00167 -0.00377 -0.00219 C9 1 0.459584 0.703040 0.219246 11.00000 0.02373 0.02449 = 0.03460 0.00019 -0.00553 -0.00516 C10 1 0.561269 0.637499 0.223446 11.00000 0.02063 0.03156 = 0.04445 0.00109 -0.00481 -0.00340 AFIX 23 H10A 2 0.600149 0.637064 0.257027 11.00000 -1.20000 H10B 2 0.631940 0.644047 0.193846 11.00000 -1.20000 AFIX 0 C11 1 0.494033 0.562087 0.221510 11.00000 0.01855 0.02653 = 0.03232 0.00031 -0.00081 -0.00020 C12 1 0.348943 0.583486 0.234965 11.00000 0.01954 0.02345 = 0.02346 -0.00163 -0.00276 0.00022 C13 1 -0.049528 0.475912 0.242919 11.00000 0.02470 0.03205 = 0.04928 -0.01488 -0.00656 -0.00138 AFIX 133 H13A 2 -0.043057 0.493990 0.205325 11.00000 -1.50000 H13B 2 -0.138327 0.459734 0.254897 11.00000 -1.50000 H13C 2 0.012290 0.433279 0.248092 11.00000 -1.50000 AFIX 0 C14 1 -0.029260 0.512859 0.334008 11.00000 0.03206 0.03241 = 0.03518 -0.00495 0.00796 -0.00033 AFIX 133 H14A 2 -0.117278 0.495037 0.345482 11.00000 -1.50000 H14B 2 -0.012762 0.554784 0.354131 11.00000 -1.50000 H14C 2 0.034716 0.471658 0.340184 11.00000 -1.50000 AFIX 0 C15 1 -0.055805 0.721947 0.310858 11.00000 0.03206 0.02898 = 0.03371 -0.00764 -0.00577 0.00646 AFIX 23 H15A 2 -0.037315 0.685104 0.340759 11.00000 -1.20000 H15B 2 0.009532 0.761478 0.307682 11.00000 -1.20000 AFIX 0 C16 1 -0.190763 0.758368 0.324182 11.00000 0.04195 0.04440 = 0.04154 -0.01207 0.00053 0.01518 AFIX 133 H16A 2 -0.205849 0.799698 0.297234 11.00000 -1.50000 H16B 2 -0.195892 0.778109 0.358844 11.00000 -1.50000 H16C 2 -0.257178 0.720674 0.325021 11.00000 -1.50000 AFIX 0 C17 1 -0.072800 0.736248 0.212688 11.00000 0.03163 0.03932 = 0.03442 -0.00337 -0.00778 0.00841 AFIX 23 H17A 2 -0.167937 0.747427 0.217535 11.00000 -1.20000 H17B 2 -0.028790 0.784100 0.213780 11.00000 -1.20000 AFIX 0 C18 1 -0.036812 0.708671 0.158222 11.00000 0.05660 0.07976 = 0.03291 -0.00873 -0.00877 0.01567 AFIX 133 H18A 2 0.057662 0.699126 0.152240 11.00000 -1.50000 H18B 2 -0.063365 0.747131 0.131202 11.00000 -1.50000 H18C 2 -0.081547 0.661988 0.156134 11.00000 -1.50000 AFIX 0 C19 1 0.470621 0.759652 0.260296 11.00000 0.03379 0.03176 = 0.04225 -0.00505 -0.00741 -0.00816 AFIX 23 H19A 2 0.561179 0.777027 0.255864 11.00000 -1.20000 H19B 2 0.412835 0.804094 0.252449 11.00000 -1.20000 AFIX 0 C20 1 0.436161 0.729913 0.317726 11.00000 0.05956 0.06668 = 0.04036 -0.01085 -0.00691 -0.01964 AFIX 133 H20A 2 0.343756 0.717820 0.323752 11.00000 -1.50000 H20B 2 0.452896 0.768361 0.340750 11.00000 -1.50000 H20C 2 0.489609 0.684383 0.325708 11.00000 -1.50000 AFIX 0 C21 1 0.466991 0.744566 0.163105 11.00000 0.03474 0.03415 = 0.03563 0.00434 -0.00663 -0.00682 AFIX 23 H21A 2 0.462759 0.706865 0.137439 11.00000 -1.20000 H21B 2 0.389369 0.778920 0.161219 11.00000 -1.20000 AFIX 0 C22 1 0.588997 0.790358 0.146133 11.00000 0.04744 0.06057 = 0.04845 0.01659 -0.00587 -0.01921 AFIX 133 H22A 2 0.591319 0.830317 0.169708 11.00000 -1.50000 H22B 2 0.586943 0.812898 0.109747 11.00000 -1.50000 H22C 2 0.666836 0.757177 0.148078 11.00000 -1.50000 AFIX 0 C23 1 0.519166 0.536043 0.165595 11.00000 0.03171 0.03689 = 0.03772 -0.00308 0.00711 -0.00066 AFIX 133 H23A 2 0.612579 0.524980 0.156960 11.00000 -1.50000 H23B 2 0.490291 0.575991 0.140075 11.00000 -1.50000 H23C 2 0.470668 0.490538 0.164064 11.00000 -1.50000 AFIX 0 C24 1 0.547955 0.502633 0.261159 11.00000 0.02200 0.03283 = 0.04491 0.00431 -0.00657 0.00038 AFIX 133 H24A 2 0.530246 0.519237 0.296810 11.00000 -1.50000 H24B 2 0.642263 0.495774 0.252026 11.00000 -1.50000 H24C 2 0.505921 0.454778 0.260056 11.00000 -1.50000 AFIX 0 C25 1 0.174326 0.323755 0.404498 11.00000 0.02726 0.02814 = 0.02200 -0.00485 -0.00223 -0.00236 C26 1 0.078762 0.277053 0.433606 11.00000 0.02726 0.03274 = 0.02810 -0.00607 -0.00291 -0.00466 C27 1 -0.033744 0.236775 0.414750 11.00000 0.03616 0.04898 = 0.03505 -0.00791 -0.00578 -0.01724 C28 1 -0.112108 0.206369 0.467247 11.00000 0.04421 0.08243 = 0.04095 -0.01260 0.00061 -0.03391 AFIX 23 H28A 2 -0.192363 0.238034 0.474184 11.00000 -1.20000 H28B 2 -0.137877 0.154236 0.464592 11.00000 -1.20000 AFIX 0 C29 1 -0.028429 0.207422 0.512635 11.00000 0.03927 0.04771 = 0.03552 -0.00241 0.00181 -0.01946 C30 1 0.076942 0.260720 0.488426 11.00000 0.02935 0.03825 = 0.02751 -0.00250 -0.00023 -0.00961 C31 1 0.164594 0.292601 0.515898 11.00000 0.03245 0.04396 = 0.02286 0.00039 -0.00327 -0.00937 AFIX 43 H31 2 0.163424 0.280867 0.552966 11.00000 -1.20000 AFIX 0 C32 1 0.253970 0.341805 0.488646 11.00000 0.02651 0.03542 = 0.02279 -0.00473 -0.00246 -0.00504 C33 1 0.347715 0.385221 0.514279 11.00000 0.03241 0.04189 = 0.02307 -0.00483 -0.00432 -0.01060 C34 1 0.422800 0.430063 0.466313 11.00000 0.03671 0.04349 = 0.02684 -0.00561 -0.00415 -0.01564 AFIX 23 H34A 2 0.516798 0.415750 0.464418 11.00000 -1.20000 H34B 2 0.412577 0.484685 0.470472 11.00000 -1.20000 AFIX 0 C35 1 0.369218 0.413043 0.414593 11.00000 0.02893 0.03170 = 0.02276 -0.00494 -0.00213 -0.00763 C36 1 0.261018 0.357079 0.433863 11.00000 0.02619 0.02825 = 0.02420 -0.00511 -0.00173 -0.00289 C37 1 0.015510 0.171786 0.381918 11.00000 0.07313 0.05148 = 0.04339 -0.01542 0.00659 -0.03380 AFIX 133 H37A 2 -0.058781 0.143888 0.374575 11.00000 -1.50000 H37B 2 0.073597 0.137905 0.401641 11.00000 -1.50000 H37C 2 0.063265 0.191936 0.348507 11.00000 -1.50000 AFIX 0 C38 1 -0.124351 0.290754 0.383774 11.00000 0.04296 0.08505 = 0.07390 0.00262 -0.02624 -0.01847 AFIX 133 H38A 2 -0.081725 0.303722 0.347944 11.00000 -1.50000 H38B 2 -0.142678 0.336726 0.401849 11.00000 -1.50000 H38C 2 -0.206219 0.266110 0.381847 11.00000 -1.50000 AFIX 0 C39 1 -0.107451 0.235771 0.562592 11.00000 0.04846 0.07318 = 0.03729 -0.00541 0.00618 -0.02840 AFIX 23 H39A 2 -0.184035 0.203890 0.572399 11.00000 -1.20000 H39B 2 -0.052520 0.228249 0.591965 11.00000 -1.20000 AFIX 0 C40 1 -0.155339 0.317693 0.557878 11.00000 0.05446 0.07823 = 0.08402 -0.02771 0.02062 -0.01211 AFIX 133 H40A 2 -0.080420 0.350415 0.552291 11.00000 -1.50000 H40B 2 -0.209971 0.328650 0.590439 11.00000 -1.50000 H40C 2 -0.206507 0.326841 0.527864 11.00000 -1.50000 AFIX 0 EADP C41A C41B EADP C42A C42B SADI 0.002 C29 C41A C29 C41B SADI 0.002 C41A C42A C41B C42B SADI 0.002 C29 C42A C29 C42B PART 1 21.0 C41A 1 0.035223 0.128519 0.523367 21.00000 0.06536 0.04436 = 0.04936 -0.00572 0.01511 -0.01267 AFIX 23 H41A 2 0.080372 0.112504 0.489717 21.00000 -1.20000 H41B 2 0.101866 0.131654 0.547773 21.00000 -1.20000 AFIX 0 C42A 1 -0.060817 0.068875 0.547110 21.00000 0.12845 0.06210 = 0.11452 0.01873 -0.00013 -0.03194 AFIX 133 H42A 2 -0.106092 0.084172 0.580480 21.00000 -1.50000 H42B 2 -0.013607 0.020641 0.553735 21.00000 -1.50000 H42C 2 -0.124589 0.063411 0.522404 21.00000 -1.50000 AFIX 0 PART 0 PART 2 -21.0 C41B 1 0.024927 0.135231 0.541868 -21.00000 0.06536 0.04436 = 0.04936 -0.00572 0.01511 -0.01267 AFIX 23 H41C 2 0.059456 0.148779 0.574058 -21.00000 -1.20000 H41D 2 -0.048062 0.101161 0.553321 -21.00000 -1.20000 AFIX 0 C42B 1 0.131575 0.092883 0.509372 -21.00000 0.12845 0.06210 = 0.11452 0.01873 -0.00013 -0.03194 AFIX 133 H42D 2 0.092690 0.065104 0.484276 -21.00000 -1.50000 H42E 2 0.177985 0.057424 0.532912 -21.00000 -1.50000 H42F 2 0.192909 0.128779 0.489947 -21.00000 -1.50000 AFIX 0 PART 0 C43 1 0.271478 0.437390 0.553297 11.00000 0.05306 0.05057 = 0.02544 -0.01056 0.00046 -0.01354 AFIX 23 H43A 2 0.224203 0.405447 0.582544 11.00000 -1.20000 H43B 2 0.335117 0.465938 0.568754 11.00000 -1.20000 AFIX 0 C44 1 0.174741 0.492838 0.529689 11.00000 0.08027 0.06225 = 0.04365 -0.01592 0.00314 0.01467 AFIX 133 H44A 2 0.221094 0.527858 0.502775 11.00000 -1.50000 H44B 2 0.128120 0.521101 0.557569 11.00000 -1.50000 H44C 2 0.112238 0.465537 0.513404 11.00000 -1.50000 AFIX 0 C45 1 0.438702 0.332260 0.546119 11.00000 0.03677 0.06213 = 0.03130 0.00071 -0.01165 -0.01276 AFIX 23 H45A 2 0.503255 0.363248 0.558964 11.00000 -1.20000 H45B 2 0.385865 0.308153 0.577537 11.00000 -1.20000 AFIX 0 C46 1 0.511973 0.270669 0.516219 11.00000 0.04651 0.07100 = 0.05570 -0.00135 -0.01719 0.00922 AFIX 133 H46A 2 0.449412 0.238782 0.503803 11.00000 -1.50000 H46B 2 0.565753 0.239908 0.539749 11.00000 -1.50000 H46C 2 0.567962 0.293637 0.485844 11.00000 -1.50000 AFIX 0 C47 1 0.478973 0.377958 0.377725 11.00000 0.03245 0.03777 = 0.02907 -0.00411 -0.00155 -0.00332 AFIX 133 H47A 2 0.445163 0.367539 0.345058 11.00000 -1.50000 H47B 2 0.511583 0.330844 0.395342 11.00000 -1.50000 H47C 2 0.550149 0.413123 0.369269 11.00000 -1.50000 AFIX 0 C48 1 0.314736 0.486237 0.387402 11.00000 0.04067 0.03044 = 0.03014 -0.00566 -0.00228 -0.00530 AFIX 133 H48A 2 0.280939 0.475430 0.354819 11.00000 -1.50000 H48B 2 0.384306 0.522434 0.378848 11.00000 -1.50000 H48C 2 0.244185 0.507571 0.411181 11.00000 -1.50000 AFIX 0 C49 1 0.305448 0.143441 0.273848 11.00000 0.02888 0.02076 = 0.03076 -0.00569 -0.00469 -0.00084 C50 1 0.225395 0.099442 0.248642 11.00000 0.02937 0.02298 = 0.03681 -0.00596 -0.00676 -0.00022 C51 1 0.125012 0.124850 0.210531 11.00000 0.03549 0.02736 = 0.03952 -0.00709 -0.01318 -0.00108 C52 1 0.064106 0.049719 0.201041 11.00000 0.04540 0.02996 = 0.05482 -0.00919 -0.02029 -0.00321 AFIX 23 H52A 2 -0.028965 0.049904 0.215669 11.00000 -1.20000 H52B 2 0.069489 0.044798 0.162619 11.00000 -1.20000 AFIX 0 C53 1 0.137906 -0.017202 0.228014 11.00000 0.05049 0.02528 = 0.06033 -0.00803 -0.02364 -0.00450 C54 1 0.235319 0.020716 0.255881 11.00000 0.03618 0.02248 = 0.05016 -0.00714 -0.01204 -0.00220 C55 1 0.324151 -0.015779 0.286533 11.00000 0.04151 0.02091 = 0.05992 -0.00593 -0.01598 0.00140 AFIX 43 H55 2 0.329685 -0.069258 0.291137 11.00000 -1.20000 AFIX 0 C56 1 0.405232 0.026481 0.310532 11.00000 0.03445 0.02499 = 0.04774 -0.00421 -0.01305 0.00365 C57 1 0.511312 -0.004474 0.343701 11.00000 0.04562 0.02985 = 0.05441 -0.00352 -0.02100 0.00626 C58 1 0.577827 0.068041 0.353392 11.00000 0.05065 0.03646 = 0.06959 -0.01296 -0.03369 0.00947 AFIX 23 H58A 2 0.592203 0.066626 0.391056 11.00000 -1.20000 H58B 2 0.663602 0.071474 0.331671 11.00000 -1.20000 AFIX 0 C59 1 0.489952 0.137402 0.338504 11.00000 0.03812 0.02760 = 0.04159 -0.00704 -0.01628 0.00220 C60 1 0.395595 0.105378 0.305058 11.00000 0.02916 0.02449 = 0.03557 -0.00589 -0.00625 0.00117 C61 1 0.018554 0.179644 0.232822 11.00000 0.03760 0.03710 = 0.05359 -0.01207 -0.01804 0.00526 AFIX 133 H61A 2 0.058239 0.226042 0.239656 11.00000 -1.50000 H61B 2 -0.026289 0.156330 0.265892 11.00000 -1.50000 H61C 2 -0.044326 0.191580 0.207166 11.00000 -1.50000 AFIX 0 C62 1 0.193761 0.161441 0.158203 11.00000 0.05535 0.04008 = 0.03947 -0.00540 -0.01381 -0.00535 AFIX 133 H62A 2 0.231950 0.208524 0.164576 11.00000 -1.50000 H62B 2 0.130278 0.172157 0.132662 11.00000 -1.50000 H62C 2 0.262803 0.126925 0.144070 11.00000 -1.50000 AFIX 0 C63 1 0.046127 -0.064333 0.269335 11.00000 0.06430 0.04237 = 0.09401 0.01161 -0.03855 -0.02336 AFIX 23 H63A 2 -0.021739 -0.084565 0.250886 11.00000 -1.20000 H63B 2 0.097296 -0.107856 0.284179 11.00000 -1.20000 AFIX 0 C64 1 -0.020872 -0.023322 0.314700 11.00000 0.06815 0.09974 = 0.07496 0.01465 -0.01547 -0.04018 AFIX 133 H64A 2 0.044882 -0.004489 0.334285 11.00000 -1.50000 H64B 2 -0.076634 -0.058017 0.338391 11.00000 -1.50000 H64C 2 -0.074274 0.019113 0.300817 11.00000 -1.50000 AFIX 0 C65 1 0.205660 -0.070753 0.188985 11.00000 0.08391 0.03921 = 0.09073 -0.02879 -0.03866 0.01229 AFIX 23 H65A 2 0.248525 -0.112597 0.209562 11.00000 -1.20000 H65B 2 0.137565 -0.092825 0.171669 11.00000 -1.20000 AFIX 0 C66 1 0.304316 -0.038481 0.146973 11.00000 0.09801 0.06354 = 0.09995 -0.03579 -0.00877 0.01759 AFIX 133 H66A 2 0.262352 0.000149 0.124111 11.00000 -1.50000 H66B 2 0.343335 -0.078511 0.125863 11.00000 -1.50000 H66C 2 0.372427 -0.015764 0.163194 11.00000 -1.50000 AFIX 0 C67 1 0.606692 -0.058548 0.313473 11.00000 0.04977 0.03752 = 0.09424 -0.02135 -0.03151 0.01668 AFIX 23 H67A 2 0.682434 -0.069866 0.333598 11.00000 -1.20000 H67B 2 0.562711 -0.106462 0.312584 11.00000 -1.20000 AFIX 0 C68 1 0.656700 -0.030264 0.257372 11.00000 0.05439 0.11080 = 0.08351 -0.03494 -0.01424 0.02535 AFIX 133 H68A 2 0.583561 -0.022722 0.236095 11.00000 -1.50000 H68B 2 0.719539 -0.067389 0.242248 11.00000 -1.50000 H68C 2 0.699388 0.017637 0.257442 11.00000 -1.50000 AFIX 0 EADP C69A C69B EADP C70A C70B SADI 0.002 C57 C69A C57 C69B SADI 0.002 C69A C70A C69B C70B SADI 0.002 C57 C70A C57 C70B PART 3 31.0 C69A 1 0.447122 -0.041116 0.397143 31.00000 0.07637 0.04560 = 0.05830 0.00174 -0.01933 0.00533 AFIX 23 H69A 2 0.387487 -0.003209 0.414097 31.00000 -1.20000 H69B 2 0.393610 -0.082847 0.390116 31.00000 -1.20000 AFIX 0 C70A 1 0.542176 -0.072040 0.436149 31.00000 0.14048 0.07803 = 0.08786 0.03047 -0.05620 -0.00866 AFIX 133 H70A 2 0.600530 -0.110625 0.420260 31.00000 -1.50000 H70B 2 0.493146 -0.094333 0.468631 31.00000 -1.50000 H70C 2 0.593713 -0.030962 0.444532 31.00000 -1.50000 AFIX 0 PART 0 PART 4 -31.0 C69B 1 0.460726 -0.062848 0.389283 -31.00000 0.07637 0.04560 = 0.05830 0.00174 -0.01933 0.00533 AFIX 23 H69C 2 0.425708 -0.105411 0.373872 -31.00000 -1.20000 H69D 2 0.535435 -0.082893 0.407891 -31.00000 -1.20000 AFIX 0 C70B 1 0.355050 -0.032965 0.429940 -31.00000 0.14048 0.07803 = 0.08786 0.03047 -0.05620 -0.00866 AFIX 133 H70D 2 0.387637 0.009923 0.445061 -31.00000 -1.50000 H70E 2 0.332343 -0.072927 0.458152 -31.00000 -1.50000 H70F 2 0.277505 -0.016757 0.412641 -31.00000 -1.50000 AFIX 0 PART 0 C71 1 0.413994 0.166562 0.388126 11.00000 0.06378 0.04199 = 0.03807 -0.00852 -0.01631 0.00630 AFIX 133 H71A 2 0.475384 0.180457 0.411651 11.00000 -1.50000 H71B 2 0.358244 0.127018 0.406517 11.00000 -1.50000 H71C 2 0.359811 0.210846 0.377923 11.00000 -1.50000 AFIX 0 C72 1 0.574574 0.199874 0.309199 11.00000 0.04227 0.04584 = 0.05264 -0.00560 -0.01931 -0.01117 AFIX 133 H72A 2 0.625502 0.180801 0.278141 11.00000 -1.50000 H72B 2 0.633796 0.216054 0.332801 11.00000 -1.50000 H72C 2 0.518604 0.242765 0.297893 11.00000 -1.50000 AFIX 0 C73 1 0.381533 0.325333 0.118386 11.00000 0.03010 0.03326 = 0.02332 -0.00316 -0.00049 -0.00321 C74 1 0.286264 0.353701 0.085172 11.00000 0.02985 0.03550 = 0.02479 -0.00378 0.00034 -0.00101 C75 1 0.163308 0.403689 0.097829 11.00000 0.03417 0.03975 = 0.02504 -0.00514 -0.00456 0.00533 C76 1 0.103888 0.416343 0.044165 11.00000 0.04202 0.06465 = 0.02857 -0.00828 -0.00968 0.01376 AFIX 23 H76A 2 0.014331 0.397439 0.048675 11.00000 -1.20000 H76B 2 0.099319 0.470852 0.032525 11.00000 -1.20000 AFIX 0 C77 1 0.190056 0.374024 0.002018 11.00000 0.03791 0.05964 = 0.02758 -0.00990 -0.00713 0.00746 C78 1 0.295821 0.337132 0.032519 11.00000 0.03205 0.04695 = 0.02522 -0.00751 -0.00333 0.00112 C79 1 0.395366 0.290472 0.011614 11.00000 0.03996 0.05863 = 0.02849 -0.01578 -0.00099 0.00507 AFIX 43 H79 2 0.399082 0.278099 -0.023844 11.00000 -1.20000 AFIX 0 C80 1 0.488972 0.262241 0.042986 11.00000 0.03260 0.05196 = 0.03257 -0.01115 0.00111 0.00618 C81 1 0.602058 0.208404 0.026411 11.00000 0.04467 0.07214 = 0.04603 -0.01782 -0.00087 0.02296 C82 1 0.687417 0.211457 0.070851 11.00000 0.04175 0.09957 = 0.04375 -0.00977 0.00306 0.02469 AFIX 23 H82A 2 0.763184 0.242942 0.058089 11.00000 -1.20000 H82B 2 0.720589 0.160046 0.081656 11.00000 -1.20000 AFIX 0 C83 1 0.607936 0.244974 0.119022 11.00000 0.03261 0.05973 = 0.03601 -0.00635 -0.00322 0.01031 C84 1 0.486348 0.280491 0.095285 11.00000 0.02994 0.03922 = 0.02956 -0.00316 -0.00008 0.00058 C85 1 0.196267 0.480098 0.115051 11.00000 0.04806 0.03636 = 0.03416 -0.00090 -0.00572 0.00473 AFIX 133 H85A 2 0.116722 0.512041 0.119324 11.00000 -1.50000 H85B 2 0.259665 0.504781 0.088071 11.00000 -1.50000 H85C 2 0.233429 0.472185 0.148737 11.00000 -1.50000 AFIX 0 C86 1 0.065992 0.363038 0.139523 11.00000 0.03314 0.04554 = 0.03165 -0.00887 -0.00045 0.00079 AFIX 133 H86A 2 0.103610 0.354553 0.173089 11.00000 -1.50000 H86B 2 0.046564 0.314505 0.127804 11.00000 -1.50000 H86C 2 -0.014556 0.394009 0.144392 11.00000 -1.50000 AFIX 0 C87 1 0.114176 0.315016 -0.021697 11.00000 0.04819 0.08709 = 0.04561 -0.02479 -0.01811 0.00703 AFIX 23 H87A 2 0.040290 0.341359 -0.037872 11.00000 -1.20000 H87B 2 0.172645 0.293394 -0.050377 11.00000 -1.20000 AFIX 0 C88 1 0.061322 0.250940 0.016826 11.00000 0.06463 0.09148 = 0.07439 -0.02249 -0.01537 -0.02090 AFIX 133 H88A 2 0.133521 0.223411 0.032583 11.00000 -1.50000 H88B 2 0.015865 0.216684 -0.001905 11.00000 -1.50000 H88C 2 0.000345 0.271225 0.044751 11.00000 -1.50000 AFIX 0 C89 1 0.247195 0.428595 -0.044710 11.00000 0.06733 0.07570 = 0.02969 0.00065 -0.00212 0.01063 AFIX 23 H89A 2 0.299798 0.398657 -0.070740 11.00000 -1.20000 H89B 2 0.174083 0.453424 -0.062243 11.00000 -1.20000 AFIX 0 C90 1 0.331220 0.488963 -0.030570 11.00000 0.11580 0.07919 = 0.05585 0.00823 0.00462 -0.01820 AFIX 133 H90A 2 0.277714 0.523154 -0.008411 11.00000 -1.50000 H90B 2 0.369424 0.517429 -0.062966 11.00000 -1.50000 H90C 2 0.401038 0.465474 -0.011158 11.00000 -1.50000 AFIX 0 EADP C91A C91B EADP C92A C92B SADI 0.002 C81 C91A C81 C91B SADI 0.002 C91A C92A C91B C92B SADI 0.002 C81 C92A C81 C92B PART 5 41.0 C91A 1 0.553558 0.124338 0.035789 41.00000 0.08309 0.06791 = 0.06223 -0.02794 -0.01890 0.02637 AFIX 23 H91A 2 0.628665 0.089881 0.026262 41.00000 -1.20000 H91B 2 0.525646 0.113088 0.074011 41.00000 -1.20000 AFIX 0 C92A 1 0.443454 0.106727 0.005698 41.00000 0.11009 0.06661 = 0.09851 -0.02331 -0.02325 0.00916 AFIX 133 H92A 2 0.363535 0.133648 0.019218 41.00000 -1.50000 H92B 2 0.429915 0.052377 0.010251 41.00000 -1.50000 H92C 2 0.465370 0.122712 -0.031928 41.00000 -1.50000 AFIX 0 PART 0 PART 6 -41.0 C91B 1 0.552066 0.134229 0.006469 -41.00000 0.08309 0.06791 = 0.06223 -0.02794 -0.01890 0.02637 AFIX 23 H91C 2 0.506315 0.149017 -0.025014 -41.00000 -1.20000 H91D 2 0.628945 0.102086 -0.004887 -41.00000 -1.20000 AFIX 0 C92B 1 0.461861 0.087650 0.046372 -41.00000 0.11009 0.06661 = 0.09851 -0.02331 -0.02325 0.00916 AFIX 133 H92D 2 0.500476 0.078592 0.079691 -41.00000 -1.50000 H92E 2 0.448957 0.039346 0.032798 -41.00000 -1.50000 H92F 2 0.377658 0.114809 0.052501 -41.00000 -1.50000 AFIX 0 PART 0 EADP C93A C93B EADP C94A C94B SADI 0.002 C81 C93A C81 C93B SADI 0.002 C93A C94A C93B C94B SADI 0.002 C81 C94A C81 C94B PART 7 51.0 C93A 1 0.669207 0.228556 -0.029289 51.00000 0.06654 0.13078 = 0.03326 -0.02454 -0.00063 0.04648 AFIX 23 H93A 2 0.747612 0.195038 -0.035032 51.00000 -1.20000 H93B 2 0.609454 0.218122 -0.055014 51.00000 -1.20000 AFIX 0 C94A 1 0.710244 0.310012 -0.041006 51.00000 0.05820 0.14138 = 0.06390 0.01892 0.01484 0.01227 AFIX 137 H94A 2 0.764761 0.322269 -0.014387 51.00000 -1.50000 H94B 2 0.632512 0.343661 -0.040009 51.00000 -1.50000 H94C 2 0.759834 0.316462 -0.076152 51.00000 -1.50000 AFIX 0 PART 0 PART 8 -51.0 C93B 1 0.685211 0.244125 -0.022114 -51.00000 0.06654 0.13078 = 0.03326 -0.02454 -0.00063 0.04648 AFIX 23 H93C 2 0.761407 0.209942 -0.030599 -51.00000 -1.20000 H93D 2 0.633306 0.248085 -0.052450 -51.00000 -1.20000 AFIX 0 C94B 1 0.734428 0.321868 -0.016524 -51.00000 0.05820 0.14138 = 0.06390 0.01892 0.01484 0.01227 AFIX 133 H94D 2 0.660019 0.356653 -0.008685 -51.00000 -1.50000 H94E 2 0.785404 0.340462 -0.049615 -51.00000 -1.50000 H94F 2 0.789500 0.318465 0.012323 -51.00000 -1.50000 AFIX 0 PART 0 C95 1 0.691181 0.302953 0.138856 11.00000 0.03770 0.08935 = 0.08068 -0.01408 -0.01832 -0.00094 AFIX 133 H95A 2 0.644223 0.322838 0.170438 11.00000 -1.50000 H95B 2 0.708634 0.344325 0.111167 11.00000 -1.50000 H95C 2 0.773846 0.278720 0.147628 11.00000 -1.50000 AFIX 0 C96 1 0.574691 0.182547 0.163165 11.00000 0.05817 0.05707 = 0.04207 -0.00355 0.00028 0.02450 AFIX 133 H96A 2 0.655352 0.157783 0.173744 11.00000 -1.50000 H96B 2 0.521689 0.145480 0.150457 11.00000 -1.50000 H96C 2 0.525709 0.204338 0.193605 11.00000 -1.50000 AFIX 0 MOLE 2 DFIX 1.52 0.004 C97A C98A C98A C99A DFIX 1.52 0.004 C97B C98B C98B C99B DANG 2.48 0.015 C97A C99A DANG 2.48 0.015 C97B C99B EADP C97A C97B EADP C98A C98B EADP C99A C99B ISOR 0.004 0.008 C97A C98A C99A C97B C98B C99B PART 7 61.0 C97A 1 -0.158920 -0.060800 0.106737 61.00000 0.18329 0.18192 = 0.17111 -0.01645 -0.01371 -0.02732 AFIX 133 H97A 2 -0.235329 -0.036517 0.092051 61.00000 -1.50000 H97B 2 -0.146309 -0.038671 0.139294 61.00000 -1.50000 H97C 2 -0.172503 -0.114899 0.114629 61.00000 -1.50000 AFIX 0 C98A 1 -0.039537 -0.048937 0.066992 61.00000 0.18922 0.19800 = 0.18876 -0.01875 -0.02559 -0.01080 AFIX 23 H98A 2 0.024884 -0.021063 0.082520 61.00000 -1.20000 H98B 2 0.000868 -0.098485 0.058851 61.00000 -1.20000 AFIX 0 C99A 1 -0.073272 -0.005492 0.016553 61.00000 0.18170 0.18644 = 0.18324 -0.01143 -0.02264 -0.00851 AFIX 23 H99A 2 -0.117426 0.043604 0.023407 61.00000 -1.20000 H99B 2 -0.129033 -0.034617 -0.002403 61.00000 -1.20000 AFIX 0 PART 0 PART 8 -61.0 C97B 1 -0.187401 -0.021170 0.103616 -61.00000 0.18329 0.18192 = 0.17111 -0.01645 -0.01371 -0.02732 AFIX 133 H97D 2 -0.138293 -0.044363 0.131838 -61.00000 -1.50000 H97E 2 -0.278751 -0.035170 0.111099 -61.00000 -1.50000 H97F 2 -0.182411 0.033755 0.101758 -61.00000 -1.50000 AFIX 0 C98B 1 -0.129713 -0.048630 0.051204 -61.00000 0.18922 0.19800 = 0.18876 -0.01875 -0.02559 -0.01080 AFIX 23 H98C 2 -0.095800 -0.101251 0.056701 -61.00000 -1.20000 H98D 2 -0.197484 -0.047080 0.026802 -61.00000 -1.20000 AFIX 0 C99B 1 -0.020087 0.002371 0.027880 -61.00000 0.18170 0.18644 = 0.18324 -0.01143 -0.02264 -0.00851 AFIX 23 H99C 2 -0.048112 0.055110 0.033404 -61.00000 -1.20000 H99D 2 0.056229 -0.010344 0.047453 -61.00000 -1.20000 PART 0 AFIX 0 HKLF 4 REM EMind4Ge4 REM R1 = 0.0377 for 23868 Fo > 4sig(Fo) and 0.0699 for all 35880 data REM 967 parameters refined using 54 restraints END WGHT 0.0452 0.9394 REM Highest difference peak 0.994, deepest hole -0.567, 1-sigma level 0.058 Q1 1 0.3111 0.3379 0.1938 11.00000 0.05 0.99 Q2 1 0.2438 0.3342 0.3302 11.00000 0.05 0.87 Q3 1 0.1626 0.1115 0.5462 11.00000 0.05 0.80 Q4 1 0.3642 0.2397 0.2790 11.00000 0.05 0.52 Q5 1 0.1728 -0.0947 0.1407 11.00000 0.05 0.51 Q6 1 -0.0927 -0.0008 0.0693 11.00000 0.05 0.49 Q7 1 0.3346 0.6209 0.2324 11.00000 0.05 0.44 Q8 1 0.2411 0.0611 0.2576 11.00000 0.05 0.43 Q9 1 0.2599 0.4796 0.2505 11.00000 0.05 0.42 Q10 1 0.1176 0.6099 0.2515 11.00000 0.05 0.42 ; _shelx_res_checksum 31878 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Ge1 Ge 0.26279(2) 0.42473(2) 0.25490(2) 0.02291(4) Uani 1 1 d . . . . . Ge2 Ge 0.16892(2) 0.33544(2) 0.32529(2) 0.03038(4) Uani 1 1 d . . . . . Ge3 Ge 0.29111(2) 0.25504(2) 0.26579(2) 0.02575(4) Uani 1 1 d . . . . . Ge4 Ge 0.39215(2) 0.34194(2) 0.19540(2) 0.03110(4) Uani 1 1 d . . . . . C1 C 0.24073(13) 0.53681(7) 0.24830(5) 0.0210(2) Uani 1 1 d . . . . . C2 C 0.11637(13) 0.57323(8) 0.25669(5) 0.0220(3) Uani 1 1 d . . . . . C3 C -0.01745(13) 0.53962(8) 0.27490(6) 0.0260(3) Uani 1 1 d . . . . . C4 C -0.11325(14) 0.60762(9) 0.26498(7) 0.0314(3) Uani 1 1 d . . . . . H4A H -0.1535 0.6031 0.2322 0.038 Uiso 1 1 calc R U . . . H4B H -0.1836 0.6084 0.2948 0.038 Uiso 1 1 calc R U . . . C5 C -0.03743(14) 0.68123(8) 0.25959(6) 0.0261(3) Uani 1 1 d . . . . . C6 C 0.10259(13) 0.65183(8) 0.25045(6) 0.0249(3) Uani 1 1 d . . . . . C7 C 0.20989(14) 0.69654(8) 0.23814(6) 0.0278(3) Uani 1 1 d . . . . . H7 H 0.1996 0.7499 0.2346 0.033 Uiso 1 1 calc R U . . . C8 C 0.33260(14) 0.66193(8) 0.23108(6) 0.0250(3) Uani 1 1 d . . . . . C9 C 0.45958(14) 0.70304(8) 0.21925(6) 0.0275(3) Uani 1 1 d . . . . . C10 C 0.56127(14) 0.63750(9) 0.22345(7) 0.0323(3) Uani 1 1 d . . . . . H10A H 0.6001 0.6371 0.2570 0.039 Uiso 1 1 calc R U . . . H10B H 0.6319 0.6440 0.1938 0.039 Uiso 1 1 calc R U . . . C11 C 0.49403(13) 0.56209(8) 0.22151(6) 0.0262(3) Uani 1 1 d . . . . . C12 C 0.34894(13) 0.58349(8) 0.23497(5) 0.0222(3) Uani 1 1 d . . . . . C13 C -0.04953(15) 0.47591(9) 0.24292(7) 0.0344(3) Uani 1 1 d . . . . . H13A H -0.0431 0.4940 0.2053 0.052 Uiso 1 1 calc R U . . . H13B H -0.1383 0.4597 0.2549 0.052 Uiso 1 1 calc R U . . . H13C H 0.0123 0.4333 0.2481 0.052 Uiso 1 1 calc R U . . . C14 C -0.02926(16) 0.51286(9) 0.33401(6) 0.0341(3) Uani 1 1 d . . . . . H14A H -0.1173 0.4950 0.3455 0.051 Uiso 1 1 calc R U . . . H14B H -0.0128 0.5548 0.3541 0.051 Uiso 1 1 calc R U . . . H14C H 0.0347 0.4717 0.3402 0.051 Uiso 1 1 calc R U . . . C15 C -0.05580(15) 0.72195(9) 0.31086(6) 0.0313(3) Uani 1 1 d . . . . . H15A H -0.0373 0.6851 0.3408 0.038 Uiso 1 1 calc R U . . . H15B H 0.0095 0.7615 0.3077 0.038 Uiso 1 1 calc R U . . . C16 C -0.19076(18) 0.75837(11) 0.32418(8) 0.0431(4) Uani 1 1 d . . . . . H16A H -0.2058 0.7997 0.2972 0.065 Uiso 1 1 calc R U . . . H16B H -0.1959 0.7781 0.3588 0.065 Uiso 1 1 calc R U . . . H16C H -0.2572 0.7207 0.3250 0.065 Uiso 1 1 calc R U . . . C17 C -0.07280(16) 0.73625(10) 0.21269(7) 0.0351(3) Uani 1 1 d . . . . . H17A H -0.1679 0.7474 0.2175 0.042 Uiso 1 1 calc R U . . . H17B H -0.0288 0.7841 0.2138 0.042 Uiso 1 1 calc R U . . . C18 C -0.0368(2) 0.70867(14) 0.15822(8) 0.0565(6) Uani 1 1 d . . . . . H18A H 0.0577 0.6991 0.1522 0.085 Uiso 1 1 calc R U . . . H18B H -0.0634 0.7471 0.1312 0.085 Uiso 1 1 calc R U . . . H18C H -0.0815 0.6620 0.1561 0.085 Uiso 1 1 calc R U . . . C19 C 0.47062(17) 0.75965(9) 0.26030(7) 0.0354(3) Uani 1 1 d . . . . . H19A H 0.5612 0.7770 0.2559 0.042 Uiso 1 1 calc R U . . . H19B H 0.4128 0.8041 0.2524 0.042 Uiso 1 1 calc R U . . . C20 C 0.4362(2) 0.72991(13) 0.31773(8) 0.0545(5) Uani 1 1 d . . . . . H20A H 0.3438 0.7178 0.3238 0.082 Uiso 1 1 calc R U . . . H20B H 0.4529 0.7684 0.3408 0.082 Uiso 1 1 calc R U . . . H20C H 0.4896 0.6844 0.3257 0.082 Uiso 1 1 calc R U . . . C21 C 0.46699(16) 0.74457(10) 0.16311(7) 0.0349(3) Uani 1 1 d . . . . . H21A H 0.4628 0.7069 0.1374 0.042 Uiso 1 1 calc R U . . . H21B H 0.3894 0.7789 0.1612 0.042 Uiso 1 1 calc R U . . . C22 C 0.5890(2) 0.79036(13) 0.14613(8) 0.0530(5) Uani 1 1 d . . . . . H22A H 0.5913 0.8303 0.1697 0.079 Uiso 1 1 calc R U . . . H22B H 0.5869 0.8129 0.1097 0.079 Uiso 1 1 calc R U . . . H22C H 0.6668 0.7572 0.1481 0.079 Uiso 1 1 calc R U . . . C23 C 0.51917(16) 0.53604(10) 0.16559(7) 0.0364(4) Uani 1 1 d . . . . . H23A H 0.6126 0.5250 0.1570 0.055 Uiso 1 1 calc R U . . . H23B H 0.4903 0.5760 0.1401 0.055 Uiso 1 1 calc R U . . . H23C H 0.4707 0.4905 0.1641 0.055 Uiso 1 1 calc R U . . . C24 C 0.54796(15) 0.50263(9) 0.26116(7) 0.0336(3) Uani 1 1 d . . . . . H24A H 0.5302 0.5192 0.2968 0.050 Uiso 1 1 calc R U . . . H24B H 0.6423 0.4958 0.2520 0.050 Uiso 1 1 calc R U . . . H24C H 0.5059 0.4548 0.2601 0.050 Uiso 1 1 calc R U . . . C25 C 0.17433(14) 0.32376(8) 0.40450(6) 0.0256(3) Uani 1 1 d . . . . . C26 C 0.07876(15) 0.27705(9) 0.43361(6) 0.0291(3) Uani 1 1 d . . . . . C27 C -0.03374(17) 0.23677(11) 0.41475(7) 0.0392(4) Uani 1 1 d . . . . . C28 C -0.1121(2) 0.20637(14) 0.46725(8) 0.0549(6) Uani 1 1 d . . . . . H28A H -0.1924 0.2380 0.4742 0.066 Uiso 1 1 calc R U . . . H28B H -0.1379 0.1542 0.4646 0.066 Uiso 1 1 calc R U . . . C29 C -0.02843(18) 0.20742(11) 0.51263(7) 0.0409(4) Uani 1 1 d D . . . . C30 C 0.07694(15) 0.26072(9) 0.48843(6) 0.0317(3) Uani 1 1 d . . . . . C31 C 0.16459(16) 0.29260(10) 0.51590(6) 0.0331(3) Uani 1 1 d . . . . . H31 H 0.1634 0.2809 0.5530 0.040 Uiso 1 1 calc R U . . . C32 C 0.25397(14) 0.34181(9) 0.48865(6) 0.0280(3) Uani 1 1 d . . . . . C33 C 0.34771(16) 0.38522(10) 0.51428(6) 0.0320(3) Uani 1 1 d . . . . . C34 C 0.42280(17) 0.43006(10) 0.46631(6) 0.0350(4) Uani 1 1 d . . . . . H34A H 0.5168 0.4157 0.4644 0.042 Uiso 1 1 calc R U . . . H34B H 0.4126 0.4847 0.4705 0.042 Uiso 1 1 calc R U . . . C35 C 0.36922(15) 0.41304(9) 0.41459(6) 0.0275(3) Uani 1 1 d . . . . . C36 C 0.26102(14) 0.35708(8) 0.43386(6) 0.0261(3) Uani 1 1 d . . . . . C37 C 0.0155(2) 0.17179(12) 0.38192(8) 0.0554(6) Uani 1 1 d . . . . . H37A H -0.0588 0.1439 0.3746 0.083 Uiso 1 1 calc R U . . . H37B H 0.0736 0.1379 0.4016 0.083 Uiso 1 1 calc R U . . . H37C H 0.0633 0.1919 0.3485 0.083 Uiso 1 1 calc R U . . . C38 C -0.1244(2) 0.29075(15) 0.38377(10) 0.0659(7) Uani 1 1 d . . . . . H38A H -0.0817 0.3037 0.3479 0.099 Uiso 1 1 calc R U . . . H38B H -0.1427 0.3367 0.4018 0.099 Uiso 1 1 calc R U . . . H38C H -0.2062 0.2661 0.3818 0.099 Uiso 1 1 calc R U . . . C39 C -0.1075(2) 0.23577(13) 0.56259(8) 0.0530(5) Uani 1 1 d . . . . . H39A H -0.1840 0.2039 0.5724 0.064 Uiso 1 1 calc R U . . . H39B H -0.0525 0.2282 0.5920 0.064 Uiso 1 1 calc R U . . . C40 C -0.1553(2) 0.31769(15) 0.55788(11) 0.0729(8) Uani 1 1 d . . . . . H40A H -0.0804 0.3504 0.5523 0.109 Uiso 1 1 calc R U . . . H40B H -0.2100 0.3287 0.5904 0.109 Uiso 1 1 calc R U . . . H40C H -0.2065 0.3268 0.5279 0.109 Uiso 1 1 calc R U . . . C41A C 0.0352(5) 0.12852(17) 0.52337(14) 0.0544(9) Uani 0.705(4) 1 d D . P A 1 H41A H 0.0804 0.1125 0.4897 0.065 Uiso 0.705(4) 1 calc R U P A 1 H41B H 0.1019 0.1317 0.5478 0.065 Uiso 0.705(4) 1 calc R U P A 1 C42A C -0.0608(5) 0.0689(2) 0.5471(2) 0.1037(15) Uani 0.705(4) 1 d D . P A 1 H42A H -0.1061 0.0842 0.5805 0.156 Uiso 0.705(4) 1 calc R U P A 1 H42B H -0.0136 0.0206 0.5537 0.156 Uiso 0.705(4) 1 calc R U P A 1 H42C H -0.1246 0.0634 0.5224 0.156 Uiso 0.705(4) 1 calc R U P A 1 C41B C 0.0249(13) 0.1352(4) 0.5419(3) 0.0544(9) Uani 0.295(4) 1 d D . P A 2 H41C H 0.0595 0.1488 0.5741 0.065 Uiso 0.295(4) 1 calc R U P A 2 H41D H -0.0481 0.1012 0.5533 0.065 Uiso 0.295(4) 1 calc R U P A 2 C42B C 0.1316(9) 0.0929(4) 0.5094(4) 0.1037(15) Uani 0.295(4) 1 d D . P A 2 H42D H 0.0927 0.0651 0.4843 0.156 Uiso 0.295(4) 1 calc R U P A 2 H42E H 0.1780 0.0574 0.5329 0.156 Uiso 0.295(4) 1 calc R U P A 2 H42F H 0.1929 0.1288 0.4899 0.156 Uiso 0.295(4) 1 calc R U P A 2 C43 C 0.27148(19) 0.43739(11) 0.55330(7) 0.0426(4) Uani 1 1 d . . . . . H43A H 0.2242 0.4054 0.5825 0.051 Uiso 1 1 calc R U . . . H43B H 0.3351 0.4659 0.5688 0.051 Uiso 1 1 calc R U . . . C44 C 0.1747(3) 0.49284(14) 0.52969(9) 0.0627(6) Uani 1 1 d . . . . . H44A H 0.2211 0.5279 0.5028 0.094 Uiso 1 1 calc R U . . . H44B H 0.1281 0.5211 0.5576 0.094 Uiso 1 1 calc R U . . . H44C H 0.1122 0.4655 0.5134 0.094 Uiso 1 1 calc R U . . . C45 C 0.43870(18) 0.33226(12) 0.54612(7) 0.0428(4) Uani 1 1 d . . . . . H45A H 0.5033 0.3632 0.5590 0.051 Uiso 1 1 calc R U . . . H45B H 0.3859 0.3082 0.5775 0.051 Uiso 1 1 calc R U . . . C46 C 0.5120(2) 0.27067(14) 0.51622(9) 0.0575(6) Uani 1 1 d . . . . . H46A H 0.4494 0.2388 0.5038 0.086 Uiso 1 1 calc R U . . . H46B H 0.5658 0.2399 0.5397 0.086 Uiso 1 1 calc R U . . . H46C H 0.5680 0.2936 0.4858 0.086 Uiso 1 1 calc R U . . . C47 C 0.47897(16) 0.37796(10) 0.37773(6) 0.0331(3) Uani 1 1 d . . . . . H47A H 0.4452 0.3675 0.3451 0.050 Uiso 1 1 calc R U . . . H47B H 0.5116 0.3308 0.3953 0.050 Uiso 1 1 calc R U . . . H47C H 0.5501 0.4131 0.3693 0.050 Uiso 1 1 calc R U . . . C48 C 0.31474(17) 0.48624(9) 0.38740(6) 0.0336(3) Uani 1 1 d . . . . . H48A H 0.2809 0.4754 0.3548 0.050 Uiso 1 1 calc R U . . . H48B H 0.3843 0.5224 0.3788 0.050 Uiso 1 1 calc R U . . . H48C H 0.2442 0.5076 0.4112 0.050 Uiso 1 1 calc R U . . . C49 C 0.30545(14) 0.14344(8) 0.27385(6) 0.0265(3) Uani 1 1 d . . . . . C50 C 0.22540(15) 0.09944(8) 0.24864(6) 0.0293(3) Uani 1 1 d . . . . . C51 C 0.12501(16) 0.12485(9) 0.21053(7) 0.0331(3) Uani 1 1 d . . . . . C52 C 0.06411(19) 0.04972(9) 0.20104(8) 0.0418(4) Uani 1 1 d . . . . . H52A H -0.0290 0.0499 0.2157 0.050 Uiso 1 1 calc R U . . . H52B H 0.0695 0.0448 0.1626 0.050 Uiso 1 1 calc R U . . . C53 C 0.13791(19) -0.01720(9) 0.22801(8) 0.0436(4) Uani 1 1 d . . . . . C54 C 0.23532(16) 0.02072(9) 0.25588(7) 0.0354(4) Uani 1 1 d . . . . . C55 C 0.32415(17) -0.01578(9) 0.28653(8) 0.0399(4) Uani 1 1 d . . . . . H55 H 0.3297 -0.0693 0.2911 0.048 Uiso 1 1 calc R U . . . C56 C 0.40523(16) 0.02648(9) 0.31053(7) 0.0351(4) Uani 1 1 d . . . . . C57 C 0.51131(18) -0.00447(10) 0.34370(8) 0.0423(4) Uani 1 1 d D . . . . C58 C 0.5778(2) 0.06804(10) 0.35339(9) 0.0499(5) Uani 1 1 d . . . . . H58A H 0.5922 0.0666 0.3911 0.060 Uiso 1 1 calc R U . . . H58B H 0.6636 0.0715 0.3317 0.060 Uiso 1 1 calc R U . . . C59 C 0.48995(17) 0.13740(9) 0.33850(7) 0.0347(3) Uani 1 1 d . . . . . C60 C 0.39559(15) 0.10538(8) 0.30506(6) 0.0294(3) Uani 1 1 d . . . . . C61 C 0.01855(17) 0.17964(10) 0.23282(8) 0.0414(4) Uani 1 1 d . . . . . H61A H 0.0582 0.2260 0.2397 0.062 Uiso 1 1 calc R U . . . H61B H -0.0263 0.1563 0.2659 0.062 Uiso 1 1 calc R U . . . H61C H -0.0443 0.1916 0.2072 0.062 Uiso 1 1 calc R U . . . C62 C 0.1938(2) 0.16144(11) 0.15820(7) 0.0441(4) Uani 1 1 d . . . . . H62A H 0.2319 0.2085 0.1646 0.066 Uiso 1 1 calc R U . . . H62B H 0.1303 0.1722 0.1327 0.066 Uiso 1 1 calc R U . . . H62C H 0.2628 0.1269 0.1441 0.066 Uiso 1 1 calc R U . . . C63 C 0.0461(2) -0.06433(12) 0.26934(11) 0.0650(7) Uani 1 1 d . . . . . H63A H -0.0217 -0.0846 0.2509 0.078 Uiso 1 1 calc R U . . . H63B H 0.0973 -0.1079 0.2842 0.078 Uiso 1 1 calc R U . . . C64 C -0.0209(3) -0.02332(18) 0.31470(11) 0.0807(9) Uani 1 1 d . . . . . H64A H 0.0449 -0.0045 0.3343 0.121 Uiso 1 1 calc R U . . . H64B H -0.0766 -0.0580 0.3384 0.121 Uiso 1 1 calc R U . . . H64C H -0.0743 0.0191 0.3008 0.121 Uiso 1 1 calc R U . . . C65 C 0.2057(3) -0.07075(12) 0.18898(11) 0.0679(7) Uani 1 1 d . . . . . H65A H 0.2485 -0.1126 0.2096 0.082 Uiso 1 1 calc R U . . . H65B H 0.1376 -0.0928 0.1717 0.082 Uiso 1 1 calc R U . . . C66 C 0.3043(3) -0.03848(16) 0.14697(13) 0.0862(9) Uani 1 1 d . . . . . H66A H 0.2624 0.0001 0.1241 0.129 Uiso 1 1 calc R U . . . H66B H 0.3433 -0.0785 0.1259 0.129 Uiso 1 1 calc R U . . . H66C H 0.3724 -0.0158 0.1632 0.129 Uiso 1 1 calc R U . . . C67 C 0.6067(2) -0.05855(11) 0.31347(10) 0.0582(6) Uani 1 1 d . . . . . H67A H 0.6824 -0.0699 0.3336 0.070 Uiso 1 1 calc R U . . . H67B H 0.5627 -0.1065 0.3126 0.070 Uiso 1 1 calc R U . . . C68 C 0.6567(3) -0.03026(19) 0.25737(12) 0.0816(9) Uani 1 1 d . . . . . H68A H 0.5836 -0.0227 0.2361 0.122 Uiso 1 1 calc R U . . . H68B H 0.7195 -0.0674 0.2422 0.122 Uiso 1 1 calc R U . . . H68C H 0.6994 0.0176 0.2574 0.122 Uiso 1 1 calc R U . . . C69A C 0.4471(6) -0.0411(2) 0.39714(15) 0.0598(10) Uani 0.701(4) 1 d D . P B 3 H69A H 0.3875 -0.0032 0.4141 0.072 Uiso 0.701(4) 1 calc R U P B 3 H69B H 0.3936 -0.0828 0.3901 0.072 Uiso 0.701(4) 1 calc R U P B 3 C70A C 0.5422(5) -0.0720(3) 0.43615(18) 0.1010(15) Uani 0.701(4) 1 d D . P B 3 H70A H 0.6005 -0.1106 0.4203 0.151 Uiso 0.701(4) 1 calc R U P B 3 H70B H 0.4931 -0.0943 0.4686 0.151 Uiso 0.701(4) 1 calc R U P B 3 H70C H 0.5937 -0.0310 0.4445 0.151 Uiso 0.701(4) 1 calc R U P B 3 C69B C 0.4607(17) -0.0628(3) 0.3893(4) 0.0598(10) Uani 0.299(4) 1 d D . P B 4 H69C H 0.4257 -0.1054 0.3739 0.072 Uiso 0.299(4) 1 calc R U P B 4 H69D H 0.5354 -0.0829 0.4079 0.072 Uiso 0.299(4) 1 calc R U P B 4 C70B C 0.3550(8) -0.0330(5) 0.4299(3) 0.1010(15) Uani 0.299(4) 1 d D . P B 4 H70D H 0.3876 0.0099 0.4451 0.151 Uiso 0.299(4) 1 calc R U P B 4 H70E H 0.3323 -0.0729 0.4582 0.151 Uiso 0.299(4) 1 calc R U P B 4 H70F H 0.2775 -0.0168 0.4126 0.151 Uiso 0.299(4) 1 calc R U P B 4 C71 C 0.4140(2) 0.16656(11) 0.38813(7) 0.0470(5) Uani 1 1 d . . . . . H71A H 0.4754 0.1805 0.4117 0.071 Uiso 1 1 calc R U . . . H71B H 0.3582 0.1270 0.4065 0.071 Uiso 1 1 calc R U . . . H71C H 0.3598 0.2108 0.3779 0.071 Uiso 1 1 calc R U . . . C72 C 0.57457(19) 0.19987(11) 0.30920(8) 0.0454(4) Uani 1 1 d . . . . . H72A H 0.6255 0.1808 0.2781 0.068 Uiso 1 1 calc R U . . . H72B H 0.6338 0.2161 0.3328 0.068 Uiso 1 1 calc R U . . . H72C H 0.5186 0.2428 0.2979 0.068 Uiso 1 1 calc R U . . . C73 C 0.38153(15) 0.32533(9) 0.11839(6) 0.0290(3) Uani 1 1 d . . . . . C74 C 0.28626(15) 0.35370(9) 0.08517(6) 0.0303(3) Uani 1 1 d . . . . . C75 C 0.16331(16) 0.40369(10) 0.09783(6) 0.0330(3) Uani 1 1 d . . . . . C76 C 0.10389(19) 0.41634(12) 0.04417(7) 0.0448(4) Uani 1 1 d . . . . . H76A H 0.0143 0.3974 0.0487 0.054 Uiso 1 1 calc R U . . . H76B H 0.0993 0.4709 0.0325 0.054 Uiso 1 1 calc R U . . . C77 C 0.19006(18) 0.37402(12) 0.00202(7) 0.0413(4) Uani 1 1 d . . . . . C78 C 0.29582(16) 0.33713(10) 0.03252(6) 0.0345(3) Uani 1 1 d . . . . . C79 C 0.39537(18) 0.29047(11) 0.01161(7) 0.0420(4) Uani 1 1 d . . . . . H79 H 0.3991 0.2781 -0.0238 0.050 Uiso 1 1 calc R U . . . C80 C 0.48897(17) 0.26224(11) 0.04299(7) 0.0392(4) Uani 1 1 d . . . . . C81 C 0.6021(2) 0.20840(14) 0.02641(8) 0.0546(5) Uani 1 1 d D . . . . C82 C 0.6874(2) 0.21146(16) 0.07085(8) 0.0630(7) Uani 1 1 d . . . . . H82A H 0.7632 0.2429 0.0581 0.076 Uiso 1 1 calc R U . . . H82B H 0.7206 0.1600 0.0817 0.076 Uiso 1 1 calc R U . . . C83 C 0.60794(17) 0.24497(12) 0.11902(7) 0.0431(4) Uani 1 1 d . . . . . C84 C 0.48635(16) 0.28049(10) 0.09529(6) 0.0332(3) Uani 1 1 d . . . . . C85 C 0.19627(19) 0.48010(10) 0.11505(7) 0.0398(4) Uani 1 1 d . . . . . H85A H 0.1167 0.5120 0.1193 0.060 Uiso 1 1 calc R U . . . H85B H 0.2597 0.5048 0.0881 0.060 Uiso 1 1 calc R U . . . H85C H 0.2334 0.4722 0.1487 0.060 Uiso 1 1 calc R U . . . C86 C 0.06599(16) 0.36304(10) 0.13952(7) 0.0368(4) Uani 1 1 d . . . . . H86A H 0.1036 0.3546 0.1731 0.055 Uiso 1 1 calc R U . . . H86B H 0.0466 0.3145 0.1278 0.055 Uiso 1 1 calc R U . . . H86C H -0.0146 0.3940 0.1444 0.055 Uiso 1 1 calc R U . . . C87 C 0.1142(2) 0.31502(15) -0.02170(9) 0.0583(6) Uani 1 1 d . . . . . H87A H 0.0403 0.3414 -0.0379 0.070 Uiso 1 1 calc R U . . . H87B H 0.1726 0.2934 -0.0504 0.070 Uiso 1 1 calc R U . . . C88 C 0.0613(3) 0.25094(16) 0.01683(11) 0.0747(7) Uani 1 1 d . . . . . H88A H 0.1335 0.2234 0.0326 0.112 Uiso 1 1 calc R U . . . H88B H 0.0159 0.2167 -0.0019 0.112 Uiso 1 1 calc R U . . . H88C H 0.0003 0.2712 0.0448 0.112 Uiso 1 1 calc R U . . . C89 C 0.2472(2) 0.42860(14) -0.04471(8) 0.0586(6) Uani 1 1 d . . . . . H89A H 0.2998 0.3987 -0.0707 0.070 Uiso 1 1 calc R U . . . H89B H 0.1741 0.4534 -0.0622 0.070 Uiso 1 1 calc R U . . . C90 C 0.3312(3) 0.48896(17) -0.03057(11) 0.0853(9) Uani 1 1 d . . . . . H90A H 0.2777 0.5232 -0.0084 0.128 Uiso 1 1 calc R U . . . H90B H 0.3694 0.5174 -0.0630 0.128 Uiso 1 1 calc R U . . . H90C H 0.4010 0.4655 -0.0112 0.128 Uiso 1 1 calc R U . . . C91A C 0.5536(4) 0.12434(19) 0.03579(15) 0.0697(11) Uani 0.674(4) 1 d D . P C 5 H91A H 0.6287 0.0899 0.0263 0.084 Uiso 0.674(4) 1 calc R U P C 5 H91B H 0.5256 0.1131 0.0740 0.084 Uiso 0.674(4) 1 calc R U P C 5 C92A C 0.4435(5) 0.1067(2) 0.0057(2) 0.0902(13) Uani 0.674(4) 1 d D . P C 5 H92A H 0.3635 0.1336 0.0192 0.135 Uiso 0.674(4) 1 calc R U P C 5 H92B H 0.4299 0.0524 0.0103 0.135 Uiso 0.674(4) 1 calc R U P C 5 H92C H 0.4654 0.1227 -0.0319 0.135 Uiso 0.674(4) 1 calc R U P C 5 C91B C 0.5521(8) 0.1342(3) 0.0065(2) 0.0697(11) Uani 0.326(4) 1 d D . P C 6 H91C H 0.5063 0.1490 -0.0250 0.084 Uiso 0.326(4) 1 calc R U P C 6 H91D H 0.6289 0.1021 -0.0049 0.084 Uiso 0.326(4) 1 calc R U P C 6 C92B C 0.4619(9) 0.0877(4) 0.0464(4) 0.0902(13) Uani 0.326(4) 1 d D . P C 6 H92D H 0.5005 0.0786 0.0797 0.135 Uiso 0.326(4) 1 calc R U P C 6 H92E H 0.4490 0.0393 0.0328 0.135 Uiso 0.326(4) 1 calc R U P C 6 H92F H 0.3777 0.1148 0.0525 0.135 Uiso 0.326(4) 1 calc R U P C 6 C93A C 0.6692(8) 0.2286(4) -0.02929(15) 0.0777(13) Uani 0.765(13) 1 d D . P C 7 H93A H 0.7476 0.1950 -0.0350 0.093 Uiso 0.765(13) 1 calc R U P C 7 H93B H 0.6095 0.2181 -0.0550 0.093 Uiso 0.765(13) 1 calc R U P C 7 C94A C 0.7102(5) 0.3100(3) -0.0410(3) 0.0919(19) Uani 0.765(13) 1 d D . P C 7 H94A H 0.7648 0.3223 -0.0144 0.138 Uiso 0.765(13) 1 calc R U P C 7 H94B H 0.6325 0.3437 -0.0400 0.138 Uiso 0.765(13) 1 calc R U P C 7 H94C H 0.7598 0.3165 -0.0762 0.138 Uiso 0.765(13) 1 calc R U P C 7 C93B C 0.685(3) 0.2441(10) -0.0221(6) 0.0777(13) Uani 0.235(13) 1 d D . P C 8 H93C H 0.7614 0.2099 -0.0306 0.093 Uiso 0.235(13) 1 calc R U P C 8 H93D H 0.6333 0.2481 -0.0525 0.093 Uiso 0.235(13) 1 calc R U P C 8 C94B C 0.7344(15) 0.3219(7) -0.0165(8) 0.0919(19) Uani 0.235(13) 1 d D . P C 8 H94D H 0.6600 0.3567 -0.0087 0.138 Uiso 0.235(13) 1 calc R U P C 8 H94E H 0.7854 0.3405 -0.0496 0.138 Uiso 0.235(13) 1 calc R U P C 8 H94F H 0.7895 0.3185 0.0123 0.138 Uiso 0.235(13) 1 calc R U P C 8 C95 C 0.6912(2) 0.30295(16) 0.13886(11) 0.0679(7) Uani 1 1 d . . . . . H95A H 0.6442 0.3228 0.1704 0.102 Uiso 1 1 calc R U . . . H95B H 0.7086 0.3443 0.1112 0.102 Uiso 1 1 calc R U . . . H95C H 0.7738 0.2787 0.1476 0.102 Uiso 1 1 calc R U . . . C96 C 0.5747(2) 0.18255(12) 0.16316(8) 0.0538(5) Uani 1 1 d . . . . . H96A H 0.6554 0.1578 0.1737 0.081 Uiso 1 1 calc R U . . . H96B H 0.5217 0.1455 0.1505 0.081 Uiso 1 1 calc R U . . . H96C H 0.5257 0.2043 0.1936 0.081 Uiso 1 1 calc R U . . . C97A C -0.1589(11) -0.0608(7) 0.1067(4) 0.179(4) Uani 0.621(8) 1 d D U P D 7 H97A H -0.2353 -0.0365 0.0921 0.268 Uiso 0.621(8) 1 calc R U P D 7 H97B H -0.1463 -0.0387 0.1393 0.268 Uiso 0.621(8) 1 calc R U P D 7 H97C H -0.1725 -0.1149 0.1146 0.268 Uiso 0.621(8) 1 calc R U P D 7 C98A C -0.0395(10) -0.0489(7) 0.0670(4) 0.191(4) Uani 0.621(8) 1 d D U P D 7 H98A H 0.0249 -0.0211 0.0825 0.230 Uiso 0.621(8) 1 calc R U P D 7 H98B H 0.0009 -0.0985 0.0589 0.230 Uiso 0.621(8) 1 calc R U P D 7 C99A C -0.0733(10) -0.0055(7) 0.0166(4) 0.184(4) Uani 0.621(8) 1 d D U P D 7 H99A H -0.1174 0.0436 0.0234 0.221 Uiso 0.621(8) 1 calc R U P D 7 H99B H -0.1290 -0.0346 -0.0024 0.221 Uiso 0.621(8) 1 calc R U P D 7 C97B C -0.1874(18) -0.0212(11) 0.1036(7) 0.179(4) Uani 0.379(8) 1 d D U P D 8 H97D H -0.1383 -0.0444 0.1318 0.268 Uiso 0.379(8) 1 calc R U P D 8 H97E H -0.2788 -0.0352 0.1111 0.268 Uiso 0.379(8) 1 calc R U P D 8 H97F H -0.1824 0.0338 0.1018 0.268 Uiso 0.379(8) 1 calc R U P D 8 C98B C -0.1297(18) -0.0486(10) 0.0512(7) 0.191(4) Uani 0.379(8) 1 d D U P D 8 H98C H -0.0958 -0.1013 0.0567 0.230 Uiso 0.379(8) 1 calc R U P D 8 H98D H -0.1975 -0.0471 0.0268 0.230 Uiso 0.379(8) 1 calc R U P D 8 C99B C -0.0201(19) 0.0024(12) 0.0279(6) 0.184(4) Uani 0.379(8) 1 d D U P D 8 H99C H -0.0481 0.0551 0.0334 0.221 Uiso 0.379(8) 1 calc R U P D 8 H99D H 0.0562 -0.0103 0.0475 0.221 Uiso 0.379(8) 1 calc R U P D 8 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 0.02649(8) 0.01926(7) 0.02320(7) -0.00355(5) -0.00288(6) 0.00035(5) Ge2 0.04788(10) 0.02239(7) 0.02187(7) -0.00438(6) -0.00634(7) -0.00079(7) Ge3 0.03362(9) 0.01933(7) 0.02536(8) -0.00451(5) -0.00611(6) -0.00006(6) Ge4 0.04517(10) 0.02460(8) 0.02418(8) -0.00451(6) -0.00575(7) 0.00102(7) C1 0.0214(6) 0.0203(6) 0.0216(6) -0.0035(5) -0.0026(5) 0.0007(5) C2 0.0206(6) 0.0232(6) 0.0231(6) -0.0052(5) -0.0034(5) -0.0008(5) C3 0.0195(6) 0.0264(7) 0.0324(7) -0.0078(6) -0.0008(5) -0.0007(5) C4 0.0189(7) 0.0305(7) 0.0457(9) -0.0100(7) -0.0032(6) 0.0021(6) C5 0.0211(7) 0.0265(7) 0.0313(7) -0.0063(6) -0.0050(5) 0.0047(5) C6 0.0210(6) 0.0238(6) 0.0308(7) -0.0055(5) -0.0048(5) 0.0021(5) C7 0.0265(7) 0.0185(6) 0.0390(8) -0.0037(6) -0.0059(6) 0.0016(5) C8 0.0223(7) 0.0235(6) 0.0293(7) -0.0017(5) -0.0038(5) -0.0022(5) C9 0.0237(7) 0.0245(7) 0.0346(8) 0.0002(6) -0.0055(6) -0.0052(5) C10 0.0206(7) 0.0316(8) 0.0445(9) 0.0011(7) -0.0048(6) -0.0034(6) C11 0.0185(6) 0.0265(7) 0.0323(7) 0.0003(6) -0.0008(5) -0.0002(5) C12 0.0195(6) 0.0235(6) 0.0235(6) -0.0016(5) -0.0028(5) 0.0002(5) C13 0.0247(7) 0.0320(8) 0.0493(10) -0.0149(7) -0.0066(7) -0.0014(6) C14 0.0321(8) 0.0324(8) 0.0352(8) -0.0050(6) 0.0080(7) -0.0003(6) C15 0.0321(8) 0.0290(7) 0.0337(8) -0.0076(6) -0.0058(6) 0.0065(6) C16 0.0420(10) 0.0444(10) 0.0415(10) -0.0121(8) 0.0005(8) 0.0152(8) C17 0.0316(8) 0.0393(9) 0.0344(8) -0.0034(7) -0.0078(7) 0.0084(7) C18 0.0566(13) 0.0798(16) 0.0329(10) -0.0087(10) -0.0088(9) 0.0157(11) C19 0.0338(8) 0.0318(8) 0.0422(9) -0.0051(7) -0.0074(7) -0.0082(6) C20 0.0596(13) 0.0667(14) 0.0404(10) -0.0108(10) -0.0069(9) -0.0196(11) C21 0.0347(8) 0.0342(8) 0.0356(8) 0.0043(7) -0.0066(7) -0.0068(7) C22 0.0474(11) 0.0606(13) 0.0484(11) 0.0166(10) -0.0059(9) -0.0192(10) C23 0.0317(8) 0.0369(9) 0.0377(9) -0.0031(7) 0.0071(7) -0.0007(7) C24 0.0220(7) 0.0328(8) 0.0449(9) 0.0043(7) -0.0066(6) 0.0004(6) C25 0.0273(7) 0.0281(7) 0.0220(6) -0.0049(5) -0.0022(5) -0.0024(5) C26 0.0273(7) 0.0327(8) 0.0281(7) -0.0061(6) -0.0029(6) -0.0047(6) C27 0.0362(9) 0.0490(10) 0.0351(9) -0.0079(7) -0.0058(7) -0.0172(8) C28 0.0442(11) 0.0824(16) 0.0409(10) -0.0126(10) 0.0006(8) -0.0339(11) C29 0.0393(9) 0.0477(10) 0.0355(9) -0.0024(7) 0.0018(7) -0.0195(8) C30 0.0293(8) 0.0383(8) 0.0275(7) -0.0025(6) -0.0002(6) -0.0096(6) C31 0.0325(8) 0.0440(9) 0.0229(7) 0.0004(6) -0.0033(6) -0.0094(7) C32 0.0265(7) 0.0354(8) 0.0228(7) -0.0047(6) -0.0025(5) -0.0050(6) C33 0.0324(8) 0.0419(9) 0.0231(7) -0.0048(6) -0.0043(6) -0.0106(7) C34 0.0367(9) 0.0435(9) 0.0268(7) -0.0056(7) -0.0042(6) -0.0156(7) C35 0.0289(7) 0.0317(7) 0.0228(7) -0.0049(6) -0.0021(6) -0.0076(6) C36 0.0262(7) 0.0282(7) 0.0242(7) -0.0051(5) -0.0017(5) -0.0029(5) C37 0.0731(14) 0.0515(12) 0.0434(11) -0.0154(9) 0.0066(10) -0.0338(11) C38 0.0430(12) 0.0850(17) 0.0739(16) 0.0026(13) -0.0262(11) -0.0185(11) C39 0.0485(11) 0.0732(15) 0.0373(10) -0.0054(9) 0.0062(8) -0.0284(10) C40 0.0545(14) 0.0782(18) 0.0840(19) -0.0277(15) 0.0206(13) -0.0121(12) C41A 0.0654(17) 0.0444(14) 0.049(2) -0.0057(15) 0.015(2) -0.0127(12) C42A 0.128(4) 0.062(2) 0.115(4) 0.019(2) 0.000(3) -0.032(2) C41B 0.0654(17) 0.0444(14) 0.049(2) -0.0057(15) 0.015(2) -0.0127(12) C42B 0.128(4) 0.062(2) 0.115(4) 0.019(2) 0.000(3) -0.032(2) C43 0.0531(11) 0.0506(11) 0.0254(8) -0.0106(7) 0.0005(7) -0.0135(9) C44 0.0803(16) 0.0622(14) 0.0437(12) -0.0159(10) 0.0031(11) 0.0147(12) C45 0.0368(9) 0.0621(12) 0.0313(8) 0.0007(8) -0.0116(7) -0.0128(8) C46 0.0465(11) 0.0710(15) 0.0557(13) -0.0014(11) -0.0172(10) 0.0092(10) C47 0.0325(8) 0.0378(8) 0.0291(8) -0.0041(6) -0.0015(6) -0.0033(7) C48 0.0407(9) 0.0304(8) 0.0301(8) -0.0057(6) -0.0023(7) -0.0053(7) C49 0.0289(7) 0.0208(6) 0.0308(7) -0.0057(5) -0.0047(6) -0.0008(5) C50 0.0294(7) 0.0230(7) 0.0368(8) -0.0060(6) -0.0068(6) -0.0002(6) C51 0.0355(8) 0.0274(7) 0.0395(9) -0.0071(6) -0.0132(7) -0.0011(6) C52 0.0454(10) 0.0300(8) 0.0548(11) -0.0092(8) -0.0203(8) -0.0032(7) C53 0.0505(11) 0.0253(8) 0.0603(12) -0.0080(8) -0.0236(9) -0.0045(7) C54 0.0362(9) 0.0225(7) 0.0502(10) -0.0071(7) -0.0120(7) -0.0022(6) C55 0.0415(9) 0.0209(7) 0.0599(11) -0.0059(7) -0.0160(8) 0.0014(6) C56 0.0345(8) 0.0250(7) 0.0477(10) -0.0042(7) -0.0130(7) 0.0037(6) C57 0.0456(10) 0.0298(8) 0.0544(11) -0.0035(8) -0.0210(9) 0.0063(7) C58 0.0507(11) 0.0365(9) 0.0696(14) -0.0130(9) -0.0337(10) 0.0095(8) C59 0.0381(9) 0.0276(7) 0.0416(9) -0.0070(6) -0.0163(7) 0.0022(6) C60 0.0292(7) 0.0245(7) 0.0356(8) -0.0059(6) -0.0063(6) 0.0012(6) C61 0.0376(9) 0.0371(9) 0.0536(11) -0.0121(8) -0.0180(8) 0.0053(7) C62 0.0554(11) 0.0401(10) 0.0395(10) -0.0054(8) -0.0138(8) -0.0053(8) C63 0.0643(14) 0.0424(11) 0.0940(19) 0.0116(12) -0.0385(14) -0.0234(10) C64 0.0682(16) 0.100(2) 0.0750(18) 0.0147(16) -0.0155(14) -0.0402(16) C65 0.0839(17) 0.0392(11) 0.0907(19) -0.0288(12) -0.0387(15) 0.0123(11) C66 0.098(2) 0.0635(17) 0.100(2) -0.0358(16) -0.0088(18) 0.0176(16) C67 0.0498(12) 0.0375(10) 0.0942(18) -0.0214(11) -0.0315(12) 0.0167(9) C68 0.0544(14) 0.111(2) 0.084(2) -0.0349(17) -0.0142(13) 0.0254(15) C69A 0.076(2) 0.046(2) 0.0583(19) 0.0017(17) -0.0193(16) 0.005(2) C70A 0.140(4) 0.078(3) 0.088(3) 0.030(2) -0.056(3) -0.009(3) C69B 0.076(2) 0.046(2) 0.0583(19) 0.0017(17) -0.0193(16) 0.005(2) C70B 0.140(4) 0.078(3) 0.088(3) 0.030(2) -0.056(3) -0.009(3) C71 0.0638(13) 0.0420(10) 0.0381(10) -0.0085(8) -0.0163(9) 0.0063(9) C72 0.0423(10) 0.0458(10) 0.0526(11) -0.0056(8) -0.0193(9) -0.0112(8) C73 0.0301(8) 0.0333(8) 0.0233(7) -0.0032(6) -0.0005(6) -0.0032(6) C74 0.0298(8) 0.0355(8) 0.0248(7) -0.0038(6) 0.0003(6) -0.0010(6) C75 0.0342(8) 0.0398(9) 0.0250(7) -0.0051(6) -0.0046(6) 0.0053(7) C76 0.0420(10) 0.0646(13) 0.0286(8) -0.0083(8) -0.0097(7) 0.0138(9) C77 0.0379(9) 0.0596(12) 0.0276(8) -0.0099(8) -0.0071(7) 0.0075(8) C78 0.0321(8) 0.0470(10) 0.0252(7) -0.0075(7) -0.0033(6) 0.0011(7) C79 0.0400(9) 0.0586(12) 0.0285(8) -0.0158(8) -0.0010(7) 0.0051(8) C80 0.0326(9) 0.0520(11) 0.0326(8) -0.0112(7) 0.0011(7) 0.0062(7) C81 0.0447(11) 0.0721(15) 0.0460(11) -0.0178(10) -0.0009(9) 0.0230(10) C82 0.0418(11) 0.0996(19) 0.0438(11) -0.0098(12) 0.0031(9) 0.0247(12) C83 0.0326(9) 0.0597(12) 0.0360(9) -0.0064(8) -0.0032(7) 0.0103(8) C84 0.0299(8) 0.0392(9) 0.0296(8) -0.0032(6) -0.0001(6) 0.0006(6) C85 0.0481(10) 0.0364(9) 0.0342(9) -0.0009(7) -0.0057(7) 0.0047(8) C86 0.0331(8) 0.0455(10) 0.0316(8) -0.0089(7) -0.0005(7) 0.0008(7) C87 0.0482(12) 0.0871(17) 0.0456(11) -0.0248(11) -0.0181(9) 0.0070(11) C88 0.0646(15) 0.091(2) 0.0744(17) -0.0225(15) -0.0154(13) -0.0209(14) C89 0.0673(14) 0.0757(16) 0.0297(9) 0.0006(9) -0.0021(9) 0.0106(12) C90 0.116(2) 0.0792(19) 0.0559(15) 0.0082(14) 0.0046(16) -0.0182(18) C91A 0.083(2) 0.068(2) 0.062(2) -0.028(2) -0.019(2) 0.0264(18) C92A 0.110(3) 0.067(2) 0.099(3) -0.023(2) -0.023(3) 0.009(2) C91B 0.083(2) 0.068(2) 0.062(2) -0.028(2) -0.019(2) 0.0264(18) C92B 0.110(3) 0.067(2) 0.099(3) -0.023(2) -0.023(3) 0.009(2) C93A 0.067(3) 0.131(4) 0.0333(16) -0.0245(16) -0.0006(19) 0.046(2) C94A 0.058(2) 0.141(4) 0.064(3) 0.019(3) 0.015(2) 0.012(2) C93B 0.067(3) 0.131(4) 0.0333(16) -0.0245(16) -0.0006(19) 0.046(2) C94B 0.058(2) 0.141(4) 0.064(3) 0.019(3) 0.015(2) 0.012(2) C95 0.0377(11) 0.0893(19) 0.0807(17) -0.0141(14) -0.0183(11) -0.0009(11) C96 0.0582(13) 0.0571(12) 0.0421(11) -0.0035(9) 0.0003(9) 0.0245(10) C97A 0.183(5) 0.182(7) 0.171(5) -0.016(5) -0.014(4) -0.027(5) C98A 0.189(5) 0.198(4) 0.189(4) -0.019(3) -0.026(3) -0.011(3) C99A 0.182(4) 0.186(4) 0.183(4) -0.011(3) -0.023(3) -0.009(3) C97B 0.183(5) 0.182(7) 0.171(5) -0.016(5) -0.014(4) -0.027(5) C98B 0.189(5) 0.198(4) 0.189(4) -0.019(3) -0.026(3) -0.011(3) C99B 0.182(4) 0.186(4) 0.183(4) -0.011(3) -0.023(3) -0.009(3) 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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C1 Ge1 Ge2 128.22(4) . . C1 Ge1 Ge4 129.42(4) . . Ge2 Ge1 Ge4 102.354(8) . . C25 Ge2 Ge3 123.54(4) . . C25 Ge2 Ge1 133.17(4) . . Ge3 Ge2 Ge1 77.329(7) . . C49 Ge3 Ge2 127.10(4) . . C49 Ge3 Ge4 128.82(4) . . Ge2 Ge3 Ge4 104.083(8) . . C73 Ge4 Ge3 120.18(4) . . C73 Ge4 Ge1 131.33(5) . . Ge3 Ge4 Ge1 76.202(7) . . C12 C1 C2 117.00(12) . . C12 C1 Ge1 121.37(10) . . C2 C1 Ge1 121.63(10) . . C6 C2 C1 120.75(12) . . C6 C2 C3 109.38(12) . . C1 C2 C3 129.82(12) . . C13 C3 C14 110.31(13) . . C13 C3 C2 113.88(12) . . C14 C3 C2 110.61(12) . . C13 C3 C4 108.93(12) . . C14 C3 C4 109.98(12) . . C2 C3 C4 102.85(11) . . C5 C4 C3 108.98(11) . . C5 C4 H4A 109.9 . . C3 C4 H4A 109.9 . . C5 C4 H4B 109.9 . . C3 C4 H4B 109.9 . . H4A C4 H4B 108.3 . . C6 C5 C17 111.22(13) . . C6 C5 C4 101.77(11) . . C17 C5 C4 112.43(13) . . C6 C5 C15 108.94(12) . . C17 C5 C15 109.62(12) . . C4 C5 C15 112.62(13) . . C7 C6 C2 121.33(13) . . C7 C6 C5 124.88(13) . . C2 C6 C5 113.77(12) . . C6 C7 C8 118.68(13) . . C6 C7 H7 120.7 . . C8 C7 H7 120.7 . . C7 C8 C12 121.24(13) . . C7 C8 C9 124.94(13) . . C12 C8 C9 113.81(12) . . C8 C9 C10 101.72(11) . . C8 C9 C19 111.07(13) . . C10 C9 C19 111.75(13) . . C8 C9 C21 109.31(12) . . C10 C9 C21 112.65(14) . . C19 C9 C21 110.06(13) . . C9 C10 C11 109.22(12) . . C9 C10 H10A 109.8 . . C11 C10 H10A 109.8 . . C9 C10 H10B 109.8 . . C11 C10 H10B 109.8 . . H10A C10 H10B 108.3 . . C24 C11 C23 109.94(13) . . C24 C11 C12 114.23(12) . . C23 C11 C12 110.46(12) . . C24 C11 C10 109.10(13) . . C23 C11 C10 110.11(13) . . C12 C11 C10 102.76(11) . . C8 C12 C1 120.92(12) . . C8 C12 C11 109.23(12) . . C1 C12 C11 129.84(12) . . C3 C13 H13A 109.5 . . C3 C13 H13B 109.5 . . H13A C13 H13B 109.5 . . C3 C13 H13C 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . C3 C14 H14A 109.5 . . C3 C14 H14B 109.5 . . H14A C14 H14B 109.5 . . C3 C14 H14C 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . C16 C15 C5 115.37(14) . . C16 C15 H15A 108.4 . . C5 C15 H15A 108.4 . . C16 C15 H15B 108.4 . . C5 C15 H15B 108.4 . . H15A C15 H15B 107.5 . . C15 C16 H16A 109.5 . . C15 C16 H16B 109.5 . . H16A C16 H16B 109.5 . . C15 C16 H16C 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . C18 C17 C5 115.50(15) . . C18 C17 H17A 108.4 . . C5 C17 H17A 108.4 . . C18 C17 H17B 108.4 . . C5 C17 H17B 108.4 . . H17A C17 H17B 107.5 . . C17 C18 H18A 109.5 . . C17 C18 H18B 109.5 . . H18A C18 H18B 109.5 . . C17 C18 H18C 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . C20 C19 C9 115.56(15) . . C20 C19 H19A 108.4 . . C9 C19 H19A 108.4 . . C20 C19 H19B 108.4 . . C9 C19 H19B 108.4 . . H19A C19 H19B 107.5 . . C19 C20 H20A 109.5 . . C19 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . C19 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C22 C21 C9 115.21(14) . . C22 C21 H21A 108.5 . . C9 C21 H21A 108.5 . . C22 C21 H21B 108.5 . . C9 C21 H21B 108.5 . . H21A C21 H21B 107.5 . . 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 . . C11 C23 H23A 109.5 . . C11 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C11 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C11 C24 H24A 109.5 . . C11 C24 H24B 109.5 . . H24A C24 H24B 109.5 . . C11 C24 H24C 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . C26 C25 C36 116.88(13) . . C26 C25 Ge2 115.28(10) . . C36 C25 Ge2 127.84(11) . . C30 C26 C25 120.89(14) . . C30 C26 C27 109.02(13) . . C25 C26 C27 130.09(14) . . C37 C27 C26 112.17(15) . . C37 C27 C38 109.80(17) . . C26 C27 C38 113.07(16) . . C37 C27 C28 110.38(17) . . C26 C27 C28 102.91(13) . . C38 C27 C28 108.25(17) . . C29 C28 C27 109.59(14) . . C29 C28 H28A 109.8 . . C27 C28 H28A 109.8 . . C29 C28 H28B 109.8 . . C27 C28 H28B 109.8 . . H28A C28 H28B 108.2 . . C30 C29 C28 101.74(14) . . C30 C29 C41B 113.4(5) . . C28 C29 C41B 122.9(5) . . C30 C29 C41A 108.4(2) . . C28 C29 C41A 109.0(2) . . C30 C29 C39 112.53(15) . . C28 C29 C39 111.91(17) . . C41B C29 C39 94.7(3) . . C41A C29 C39 112.62(19) . . C31 C30 C26 120.90(14) . . C31 C30 C29 125.44(15) . . C26 C30 C29 113.66(14) . . C32 C31 C30 119.09(14) . . C32 C31 H31 120.5 . . C30 C31 H31 120.5 . . C31 C32 C36 121.24(14) . . C31 C32 C33 124.51(13) . . C36 C32 C33 114.21(13) . . C32 C33 C34 102.57(12) . . C32 C33 C45 111.92(14) . . C34 C33 C45 112.42(14) . . C32 C33 C43 110.24(13) . . C34 C33 C43 112.39(14) . . C45 C33 C43 107.35(13) . . C33 C34 C35 109.75(12) . . C33 C34 H34A 109.7 . . C35 C34 H34A 109.7 . . C33 C34 H34B 109.7 . . C35 C34 H34B 109.7 . . H34A C34 H34B 108.2 . . C48 C35 C47 110.42(13) . . C48 C35 C36 111.61(13) . . C47 C35 C36 111.74(12) . . C48 C35 C34 109.55(13) . . C47 C35 C34 109.58(13) . . C36 C35 C34 103.73(12) . . C32 C36 C25 120.83(13) . . C32 C36 C35 109.69(12) . . C25 C36 C35 129.47(13) . . C27 C37 H37A 109.5 . . C27 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . C27 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . C27 C38 H38A 109.5 . . C27 C38 H38B 109.5 . . H38A C38 H38B 109.5 . . C27 C38 H38C 109.5 . . H38A C38 H38C 109.5 . . H38B C38 H38C 109.5 . . C40 C39 C29 116.07(18) . . C40 C39 H39A 108.3 . . C29 C39 H39A 108.3 . . C40 C39 H39B 108.3 . . C29 C39 H39B 108.3 . . H39A C39 H39B 107.4 . . C39 C40 H40A 109.5 . . C39 C40 H40B 109.5 . . H40A C40 H40B 109.5 . . C39 C40 H40C 109.5 . . H40A C40 H40C 109.5 . . H40B C40 H40C 109.5 . . C42A C41A C29 113.9(3) . . C42A C41A H41A 108.8 . . C29 C41A H41A 108.8 . . C42A C41A H41B 108.8 . . C29 C41A H41B 108.8 . . H41A C41A H41B 107.7 . . C41A C42A H42A 109.5 . . C41A C42A H42B 109.5 . . H42A C42A H42B 109.5 . . C41A C42A H42C 109.5 . . H42A C42A H42C 109.5 . . H42B C42A H42C 109.5 . . C42B C41B C29 114.5(4) . . C42B C41B H41C 108.6 . . C29 C41B H41C 108.6 . . C42B C41B H41D 108.6 . . C29 C41B H41D 108.6 . . H41C C41B H41D 107.6 . . 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 . . C44 C43 C33 115.43(15) . . C44 C43 H43A 108.4 . . C33 C43 H43A 108.4 . . C44 C43 H43B 108.4 . . C33 C43 H43B 108.4 . . H43A C43 H43B 107.5 . . C43 C44 H44A 109.5 . . C43 C44 H44B 109.5 . . H44A C44 H44B 109.5 . . C43 C44 H44C 109.5 . . H44A C44 H44C 109.5 . . H44B C44 H44C 109.5 . . C46 C45 C33 115.65(15) . . C46 C45 H45A 108.4 . . C33 C45 H45A 108.4 . . C46 C45 H45B 108.4 . . C33 C45 H45B 108.4 . . H45A C45 H45B 107.4 . . C45 C46 H46A 109.5 . . C45 C46 H46B 109.5 . . H46A C46 H46B 109.5 . . C45 C46 H46C 109.5 . . H46A C46 H46C 109.5 . . H46B C46 H46C 109.5 . . C35 C47 H47A 109.5 . . C35 C47 H47B 109.5 . . H47A C47 H47B 109.5 . . C35 C47 H47C 109.5 . . H47A C47 H47C 109.5 . . H47B C47 H47C 109.5 . . C35 C48 H48A 109.5 . . C35 C48 H48B 109.5 . . H48A C48 H48B 109.5 . . C35 C48 H48C 109.5 . . H48A C48 H48C 109.5 . . H48B C48 H48C 109.5 . . C60 C49 C50 117.81(13) . . C60 C49 Ge3 120.95(11) . . C50 C49 Ge3 121.24(11) . . C54 C50 C49 120.18(14) . . C54 C50 C51 110.46(13) . . C49 C50 C51 129.33(13) . . C50 C51 C61 113.86(14) . . C50 C51 C62 110.09(14) . . C61 C51 C62 109.17(15) . . C50 C51 C52 103.36(13) . . C61 C51 C52 110.16(14) . . C62 C51 C52 110.06(14) . . C53 C52 C51 109.63(14) . . C53 C52 H52A 109.7 . . C51 C52 H52A 109.7 . . C53 C52 H52B 109.7 . . C51 C52 H52B 109.7 . . H52A C52 H52B 108.2 . . C54 C53 C65 111.81(17) . . C54 C53 C52 103.14(13) . . C65 C53 C52 113.26(18) . . C54 C53 C63 109.47(17) . . C65 C53 C63 107.61(18) . . C52 C53 C63 111.54(17) . . C55 C54 C50 121.35(15) . . C55 C54 C53 125.64(15) . . C50 C54 C53 113.00(14) . . C54 C55 C56 119.17(15) . . C54 C55 H55 120.4 . . C56 C55 H55 120.4 . . C55 C56 C60 120.84(15) . . C55 C56 C57 125.96(15) . . C60 C56 C57 113.20(14) . . C56 C57 C67 111.18(16) . . C56 C57 C69A 109.0(3) . . C67 C57 C69A 113.2(2) . . C56 C57 C69B 112.7(7) . . C67 C57 C69B 96.8(3) . . C56 C57 C58 102.10(13) . . C67 C57 C58 111.85(17) . . C69A C57 C58 109.0(3) . . C69B C57 C58 122.4(6) . . C59 C58 C57 109.33(14) . . C59 C58 H58A 109.8 . . C57 C58 H58A 109.8 . . C59 C58 H58B 109.8 . . C57 C58 H58B 109.8 . . H58A C58 H58B 108.3 . . C72 C59 C71 109.34(15) . . C72 C59 C60 114.52(14) . . C71 C59 C60 109.89(14) . . C72 C59 C58 109.37(15) . . C71 C59 C58 110.70(15) . . C60 C59 C58 102.88(13) . . C56 C60 C49 120.62(14) . . C56 C60 C59 109.85(13) . . C49 C60 C59 129.49(13) . . C51 C61 H61A 109.5 . . C51 C61 H61B 109.5 . . H61A C61 H61B 109.5 . . C51 C61 H61C 109.5 . . H61A C61 H61C 109.5 . . H61B C61 H61C 109.5 . . C51 C62 H62A 109.5 . . C51 C62 H62B 109.5 . . H62A C62 H62B 109.5 . . C51 C62 H62C 109.5 . . H62A C62 H62C 109.5 . . H62B C62 H62C 109.5 . . C64 C63 C53 116.03(18) . . C64 C63 H63A 108.3 . . C53 C63 H63A 108.3 . . C64 C63 H63B 108.3 . . C53 C63 H63B 108.3 . . H63A C63 H63B 107.4 . . 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 . . C66 C65 C53 117.28(19) . . C66 C65 H65A 108.0 . . C53 C65 H65A 108.0 . . C66 C65 H65B 108.0 . . C53 C65 H65B 108.0 . . H65A C65 H65B 107.2 . . 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 . . C68 C67 C57 115.73(18) . . C68 C67 H67A 108.3 . . C57 C67 H67A 108.3 . . C68 C67 H67B 108.3 . . C57 C67 H67B 108.3 . . H67A C67 H67B 107.4 . . C67 C68 H68A 109.5 . . C67 C68 H68B 109.5 . . H68A C68 H68B 109.5 . . C67 C68 H68C 109.5 . . H68A C68 H68C 109.5 . . H68B C68 H68C 109.5 . . C70A C69A C57 115.2(4) . . C70A C69A H69A 108.5 . . C57 C69A H69A 108.5 . . C70A C69A H69B 108.5 . . C57 C69A H69B 108.5 . . H69A C69A H69B 107.5 . . C69A C70A H70A 109.5 . . C69A C70A H70B 109.5 . . H70A C70A H70B 109.5 . . C69A C70A H70C 109.5 . . H70A C70A H70C 109.5 . . H70B C70A H70C 109.5 . . C70B C69B C57 115.2(5) . . C70B C69B H69C 108.5 . . C57 C69B H69C 108.5 . . C70B C69B H69D 108.5 . . C57 C69B H69D 108.5 . . H69C C69B H69D 107.5 . . C69B C70B H70D 109.5 . . C69B C70B H70E 109.5 . . H70D C70B H70E 109.5 . . C69B C70B H70F 109.5 . . H70D C70B H70F 109.5 . . H70E C70B H70F 109.5 . . C59 C71 H71A 109.5 . . C59 C71 H71B 109.5 . . H71A C71 H71B 109.5 . . C59 C71 H71C 109.5 . . H71A C71 H71C 109.5 . . H71B C71 H71C 109.5 . . C59 C72 H72A 109.5 . . C59 C72 H72B 109.5 . . H72A C72 H72B 109.5 . . C59 C72 H72C 109.5 . . H72A C72 H72C 109.5 . . H72B C72 H72C 109.5 . . C74 C73 C84 116.83(14) . . C74 C73 Ge4 128.80(11) . . C84 C73 Ge4 114.35(11) . . C78 C74 C73 120.89(14) . . C78 C74 C75 109.60(14) . . C73 C74 C75 129.51(14) . . C86 C75 C85 110.84(13) . . C86 C75 C74 111.10(14) . . C85 C75 C74 112.00(14) . . C86 C75 C76 109.43(14) . . C85 C75 C76 109.45(15) . . C74 C75 C76 103.76(13) . . C77 C76 C75 109.41(14) . . C77 C76 H76A 109.8 . . C75 C76 H76A 109.8 . . C77 C76 H76B 109.8 . . C75 C76 H76B 109.8 . . H76A C76 H76B 108.2 . . C78 C77 C89 111.35(16) . . C78 C77 C76 102.85(13) . . C89 C77 C76 111.68(17) . . C78 C77 C87 111.56(17) . . C89 C77 C87 106.84(16) . . C76 C77 C87 112.66(16) . . C79 C78 C74 121.23(16) . . C79 C78 C77 124.43(15) . . C74 C78 C77 114.34(14) . . C80 C79 C78 118.99(16) . . C80 C79 H79 120.5 . . C78 C79 H79 120.5 . . C79 C80 C84 121.50(16) . . C79 C80 C81 125.31(16) . . C84 C80 C81 113.18(16) . . C80 C81 C82 101.58(16) . . C80 C81 C93B 109.8(11) . . C82 C81 C93B 103.4(11) . . C80 C81 C93A 113.9(3) . . C82 C81 C93A 115.3(4) . . C80 C81 C91A 109.1(2) . . C82 C81 C91A 102.3(2) . . C80 C81 C91B 111.5(4) . . C82 C81 C91B 126.2(4) . . C81 C82 C83 110.29(16) . . C81 C82 H82A 109.6 . . C83 C82 H82A 109.6 . . C81 C82 H82B 109.6 . . C83 C82 H82B 109.6 . . H82A C82 H82B 108.1 . . C96 C83 C95 109.50(18) . . C96 C83 C84 112.82(16) . . C95 C83 C84 113.28(17) . . C96 C83 C82 110.05(18) . . C95 C83 C82 108.36(18) . . C84 C83 C82 102.54(15) . . C80 C84 C73 120.41(15) . . C80 C84 C83 109.59(14) . . C73 C84 C83 130.00(15) . . C75 C85 H85A 109.5 . . C75 C85 H85B 109.5 . . H85A C85 H85B 109.5 . . C75 C85 H85C 109.5 . . H85A C85 H85C 109.5 . . H85B C85 H85C 109.5 . . C75 C86 H86A 109.5 . . C75 C86 H86B 109.5 . . H86A C86 H86B 109.5 . . C75 C86 H86C 109.5 . . H86A C86 H86C 109.5 . . H86B C86 H86C 109.5 . . C88 C87 C77 115.68(18) . . C88 C87 H87A 108.4 . . C77 C87 H87A 108.4 . . C88 C87 H87B 108.4 . . C77 C87 H87B 108.4 . . H87A C87 H87B 107.4 . . C87 C88 H88A 109.5 . . C87 C88 H88B 109.5 . . H88A C88 H88B 109.5 . . C87 C88 H88C 109.5 . . H88A C88 H88C 109.5 . . H88B C88 H88C 109.5 . . C90 C89 C77 115.63(18) . . C90 C89 H89A 108.4 . . C77 C89 H89A 108.4 . . C90 C89 H89B 108.4 . . C77 C89 H89B 108.4 . . H89A C89 H89B 107.4 . . C89 C90 H90A 109.5 . . C89 C90 H90B 109.5 . . H90A C90 H90B 109.5 . . C89 C90 H90C 109.5 . . H90A C90 H90C 109.5 . . H90B C90 H90C 109.5 . . C92A C91A C81 116.2(3) . . C92A C91A H91A 108.2 . . C81 C91A H91A 108.2 . . C92A C91A H91B 108.2 . . C81 C91A H91B 108.2 . . H91A C91A H91B 107.4 . . C91A C92A H92A 109.5 . . C91A C92A H92B 109.5 . . H92A C92A H92B 109.5 . . C91A C92A H92C 109.5 . . H92A C92A H92C 109.5 . . H92B C92A H92C 109.5 . . C92B C91B C81 115.7(3) . . C92B C91B H91C 108.4 . . C81 C91B H91C 108.4 . . C92B C91B H91D 108.4 . . C81 C91B H91D 108.4 . . H91C C91B H91D 107.4 . . C91B C92B H92D 109.5 . . C91B C92B H92E 109.5 . . H92D C92B H92E 109.5 . . C91B C92B H92F 109.5 . . H92D C92B H92F 109.5 . . H92E C92B H92F 109.5 . . C94A C93A C81 115.2(3) . . C94A C93A H93A 108.5 . . C81 C93A H93A 108.5 . . C94A C93A H93B 108.5 . . C81 C93A H93B 108.5 . . H93A C93A H93B 107.5 . . C93A C94A H94A 109.5 . . C93A C94A H94B 109.5 . . H94A C94A H94B 109.5 . . C93A C94A H94C 109.5 . . H94A C94A H94C 109.5 . . H94B C94A H94C 109.5 . . C94B C93B C81 115.3(3) . . C94B C93B H93C 108.4 . . C81 C93B H93C 108.4 . . C94B C93B H93D 108.4 . . C81 C93B H93D 108.4 . . H93C C93B H93D 107.5 . . C93B C94B H94D 109.5 . . C93B C94B H94E 109.5 . . H94D C94B H94E 109.5 . . C93B C94B H94F 109.5 . . H94D C94B H94F 109.5 . . H94E C94B H94F 109.5 . . C83 C95 H95A 109.5 . . C83 C95 H95B 109.5 . . H95A C95 H95B 109.5 . . C83 C95 H95C 109.5 . . H95A C95 H95C 109.5 . . H95B C95 H95C 109.5 . . C83 C96 H96A 109.5 . . C83 C96 H96B 109.5 . . H96A C96 H96B 109.5 . . C83 C96 H96C 109.5 . . H96A C96 H96C 109.5 . . H96B C96 H96C 109.5 . . C98A C97A H97A 109.5 . . C98A C97A H97B 109.5 . . H97A C97A H97B 109.5 . . C98A C97A H97C 109.5 . . H97A C97A H97C 109.5 . . H97B C97A H97C 109.5 . . C99A C98A C97A 111.5(7) . . C99A C98A H98A 109.3 . . C97A C98A H98A 109.3 . . C99A C98A H98B 109.3 . . C97A C98A H98B 109.3 . . H98A C98A H98B 108.0 . . C98A C99A C99A 101.1(9) . 2 C98A C99A H99A 111.5 . . C99A C99A H99A 111.5 2 . C98A C99A H99B 111.5 . . C99A C99A H99B 111.5 2 . H99A C99A H99B 109.4 . . C98B C97B H97D 109.5 . . C98B C97B H97E 109.5 . . H97D C97B H97E 109.5 . . C98B C97B H97F 109.5 . . H97D C97B H97F 109.5 . . H97E C97B H97F 109.5 . . C99B C98B C97B 108.2(9) . . C99B C98B H98C 110.1 . . C97B C98B H98C 110.1 . . C99B C98B H98D 110.1 . . C97B C98B H98D 110.1 . . H98C C98B H98D 108.4 . . C99B C99B C98B 114.7(19) 2 . C99B C99B H99C 108.6 2 . C98B C99B H99C 108.6 . . C99B C99B H99D 108.6 2 . C98B C99B H99D 108.6 . . H99C C99B H99D 107.6 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ge1 C1 1.9953(13) . Ge1 Ge2 2.4283(2) . Ge1 Ge4 2.4606(2) . Ge2 C25 2.0241(14) . Ge2 Ge3 2.4014(2) . Ge3 C49 1.9825(14) . Ge3 Ge4 2.4294(2) . Ge4 C73 2.0368(15) . C1 C12 1.4149(19) . C1 C2 1.4160(19) . C2 C6 1.3988(19) . C2 C3 1.5362(19) . C3 C13 1.533(2) . C3 C14 1.534(2) . C3 C4 1.551(2) . C4 C5 1.547(2) . C4 H4A 0.9900 . C4 H4B 0.9900 . C5 C6 1.5159(19) . C5 C17 1.543(2) . C5 C15 1.548(2) . C6 C7 1.384(2) . C7 C8 1.385(2) . C7 H7 0.9500 . C8 C12 1.3975(19) . C8 C9 1.518(2) . C9 C10 1.541(2) . C9 C19 1.543(2) . C9 C21 1.546(2) . C10 C11 1.550(2) . C10 H10A 0.9900 . C10 H10B 0.9900 . C11 C24 1.529(2) . C11 C23 1.536(2) . C11 C12 1.5374(19) . C13 H13A 0.9800 . C13 H13B 0.9800 . C13 H13C 0.9800 . C14 H14A 0.9800 . C14 H14B 0.9800 . C14 H14C 0.9800 . C15 C16 1.527(2) . C15 H15A 0.9900 . C15 H15B 0.9900 . C16 H16A 0.9800 . C16 H16B 0.9800 . C16 H16C 0.9800 . C17 C18 1.521(3) . C17 H17A 0.9900 . C17 H17B 0.9900 . C18 H18A 0.9800 . C18 H18B 0.9800 . C18 H18C 0.9800 . C19 C20 1.520(3) . C19 H19A 0.9900 . C19 H19B 0.9900 . C20 H20A 0.9800 . C20 H20B 0.9800 . C20 H20C 0.9800 . C21 C22 1.531(2) . C21 H21A 0.9900 . C21 H21B 0.9900 . C22 H22A 0.9800 . C22 H22B 0.9800 . C22 H22C 0.9800 . C23 H23A 0.9800 . C23 H23B 0.9800 . C23 H23C 0.9800 . C24 H24A 0.9800 . C24 H24B 0.9800 . C24 H24C 0.9800 . C25 C26 1.416(2) . C25 C36 1.420(2) . C26 C30 1.403(2) . C26 C27 1.542(2) . C27 C37 1.530(3) . C27 C38 1.542(3) . C27 C28 1.548(3) . C28 C29 1.530(3) . C28 H28A 0.9900 . C28 H28B 0.9900 . C29 C30 1.515(2) . C29 C41B 1.539(3) . C29 C41A 1.541(3) . C29 C39 1.547(3) . C30 C31 1.384(2) . C31 C32 1.384(2) . C31 H31 0.9500 . C32 C36 1.396(2) . C32 C33 1.512(2) . C33 C34 1.546(2) . C33 C45 1.547(2) . C33 C43 1.552(2) . C34 C35 1.555(2) . C34 H34A 0.9900 . C34 H34B 0.9900 . C35 C48 1.535(2) . C35 C47 1.537(2) . C35 C36 1.539(2) . C37 H37A 0.9800 . C37 H37B 0.9800 . C37 H37C 0.9800 . C38 H38A 0.9800 . C38 H38B 0.9800 . C38 H38C 0.9800 . C39 C40 1.520(3) . C39 H39A 0.9900 . C39 H39B 0.9900 . C40 H40A 0.9800 . C40 H40B 0.9800 . C40 H40C 0.9800 . C41A C42A 1.522(6) . C41A H41A 0.9900 . C41A H41B 0.9900 . C42A H42A 0.9800 . C42A H42B 0.9800 . C42A H42C 0.9800 . C41B C42B 1.518(6) . C41B H41C 0.9900 . C41B H41D 0.9900 . C42B H42D 0.9800 . C42B H42E 0.9800 . C42B H42F 0.9800 . C43 C44 1.510(3) . C43 H43A 0.9900 . C43 H43B 0.9900 . C44 H44A 0.9800 . C44 H44B 0.9800 . C44 H44C 0.9800 . C45 C46 1.521(3) . C45 H45A 0.9900 . C45 H45B 0.9900 . C46 H46A 0.9800 . C46 H46B 0.9800 . C46 H46C 0.9800 . C47 H47A 0.9800 . C47 H47B 0.9800 . C47 H47C 0.9800 . C48 H48A 0.9800 . C48 H48B 0.9800 . C48 H48C 0.9800 . C49 C60 1.408(2) . C49 C50 1.415(2) . C50 C54 1.400(2) . C50 C51 1.531(2) . C51 C61 1.533(2) . C51 C62 1.540(3) . C51 C52 1.559(2) . C52 C53 1.538(2) . C52 H52A 0.9900 . C52 H52B 0.9900 . C53 C54 1.519(2) . C53 C65 1.535(3) . C53 C63 1.546(3) . C54 C55 1.378(2) . C55 C56 1.385(2) . C55 H55 0.9500 . C56 C60 1.401(2) . C56 C57 1.517(2) . C57 C67 1.541(3) . C57 C69A 1.546(3) . C57 C69B 1.546(4) . C57 C58 1.547(3) . C58 C59 1.546(2) . C58 H58A 0.9900 . C58 H58B 0.9900 . C59 C72 1.531(3) . C59 C71 1.533(3) . C59 C60 1.534(2) . C61 H61A 0.9800 . C61 H61B 0.9800 . C61 H61C 0.9800 . C62 H62A 0.9800 . C62 H62B 0.9800 . C62 H62C 0.9800 . C63 C64 1.513(4) . C63 H63A 0.9900 . C63 H63B 0.9900 . C64 H64A 0.9800 . C64 H64B 0.9800 . C64 H64C 0.9800 . C65 C66 1.484(4) . C65 H65A 0.9900 . C65 H65B 0.9900 . C66 H66A 0.9800 . C66 H66B 0.9800 . C66 H66C 0.9800 . C67 C68 1.513(4) . C67 H67A 0.9900 . C67 H67B 0.9900 . C68 H68A 0.9800 . C68 H68B 0.9800 . C68 H68C 0.9800 . C69A C70A 1.531(7) . C69A H69A 0.9900 . C69A H69B 0.9900 . C70A H70A 0.9800 . C70A H70B 0.9800 . C70A H70C 0.9800 . C69B C70B 1.531(7) . C69B H69C 0.9900 . C69B H69D 0.9900 . C70B H70D 0.9800 . C70B H70E 0.9800 . C70B H70F 0.9800 . C71 H71A 0.9800 . C71 H71B 0.9800 . C71 H71C 0.9800 . C72 H72A 0.9800 . C72 H72B 0.9800 . C72 H72C 0.9800 . C73 C74 1.421(2) . C73 C84 1.422(2) . C74 C78 1.398(2) . C74 C75 1.539(2) . C75 C86 1.529(2) . C75 C85 1.537(2) . C75 C76 1.562(2) . C76 C77 1.547(3) . C76 H76A 0.9900 . C76 H76B 0.9900 . C77 C78 1.508(2) . C77 C89 1.545(3) . C77 C87 1.551(3) . C78 C79 1.383(2) . C79 C80 1.377(3) . C79 H79 0.9500 . C80 C84 1.404(2) . C80 C81 1.525(3) . C81 C82 1.526(3) . C81 C93B 1.527(4) . C81 C93A 1.527(3) . C81 C91A 1.591(4) . C81 C91B 1.592(4) . C82 C83 1.552(3) . C82 H82A 0.9900 . C82 H82B 0.9900 . C83 C96 1.528(3) . C83 C95 1.535(3) . C83 C84 1.544(2) . C85 H85A 0.9800 . C85 H85B 0.9800 . C85 H85C 0.9800 . C86 H86A 0.9800 . C86 H86B 0.9800 . C86 H86C 0.9800 . C87 C88 1.513(4) . C87 H87A 0.9900 . C87 H87B 0.9900 . C88 H88A 0.9800 . C88 H88B 0.9800 . C88 H88C 0.9800 . C89 C90 1.510(4) . C89 H89A 0.9900 . C89 H89B 0.9900 . C90 H90A 0.9800 . C90 H90B 0.9800 . C90 H90C 0.9800 . C91A C92A 1.508(5) . C91A H91A 0.9900 . C91A H91B 0.9900 . C92A H92A 0.9800 . C92A H92B 0.9800 . C92A H92C 0.9800 . C91B C92B 1.511(5) . C91B H91C 0.9900 . C91B H91D 0.9900 . C92B H92D 0.9800 . C92B H92E 0.9800 . C92B H92F 0.9800 . C93A C94A 1.525(5) . C93A H93A 0.9900 . C93A H93B 0.9900 . C94A H94A 0.9800 . C94A H94B 0.9800 . C94A H94C 0.9800 . C93B C94B 1.524(6) . C93B H93C 0.9900 . C93B H93D 0.9900 . C94B H94D 0.9800 . C94B H94E 0.9800 . C94B H94F 0.9800 . C95 H95A 0.9800 . C95 H95B 0.9800 . C95 H95C 0.9800 . C96 H96A 0.9800 . C96 H96B 0.9800 . C96 H96C 0.9800 . C97A C98A 1.512(4) . C97A H97A 0.9800 . C97A H97B 0.9800 . C97A H97C 0.9800 . C98A C99A 1.509(4) . C98A H98A 0.9900 . C98A H98B 0.9900 . C99A C99A 1.66(2) 2 C99A H99A 0.9900 . C99A H99B 0.9900 . C97B C98B 1.518(4) . C97B H97D 0.9800 . C97B H97E 0.9800 . C97B H97F 0.9800 . C98B C99B 1.516(4) . C98B H98C 0.9900 . C98B H98D 0.9900 . C99B C99B 1.45(3) 2 C99B H99C 0.9900 . C99B H99D 0.9900 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_4 C12 C1 C2 C6 1.7(2) . Ge1 C1 C2 C6 -178.24(10) . C12 C1 C2 C3 -175.58(13) . Ge1 C1 C2 C3 4.5(2) . C6 C2 C3 C13 131.08(14) . C1 C2 C3 C13 -51.4(2) . C6 C2 C3 C14 -104.03(14) . C1 C2 C3 C14 73.50(18) . C6 C2 C3 C4 13.37(15) . C1 C2 C3 C4 -169.09(14) . C13 C3 C4 C5 -139.40(13) . C14 C3 C4 C5 99.60(15) . C2 C3 C4 C5 -18.25(16) . C3 C4 C5 C6 16.05(16) . C3 C4 C5 C17 135.13(13) . C3 C4 C5 C15 -100.44(14) . C1 C2 C6 C7 -2.7(2) . C3 C2 C6 C7 175.05(14) . C1 C2 C6 C5 178.52(12) . C3 C2 C6 C5 -3.69(17) . C17 C5 C6 C7 53.7(2) . C4 C5 C6 C7 173.59(15) . C15 C5 C6 C7 -67.27(19) . C17 C5 C6 C2 -127.66(14) . C4 C5 C6 C2 -7.73(16) . C15 C5 C6 C2 111.41(14) . C2 C6 C7 C8 1.1(2) . C5 C6 C7 C8 179.69(14) . C6 C7 C8 C12 1.5(2) . C6 C7 C8 C9 -177.92(14) . C7 C8 C9 C10 172.35(15) . C12 C8 C9 C10 -7.12(17) . C7 C8 C9 C19 53.3(2) . C12 C8 C9 C19 -126.17(14) . C7 C8 C9 C21 -68.35(19) . C12 C8 C9 C21 112.18(15) . C8 C9 C10 C11 15.79(16) . C19 C9 C10 C11 134.36(14) . C21 C9 C10 C11 -101.12(15) . C9 C10 C11 C24 -139.96(14) . C9 C10 C11 C23 99.31(15) . C9 C10 C11 C12 -18.37(16) . C7 C8 C12 C1 -2.5(2) . C9 C8 C12 C1 176.99(13) . C7 C8 C12 C11 176.13(14) . C9 C8 C12 C11 -4.38(17) . C2 C1 C12 C8 0.8(2) . Ge1 C1 C12 C8 -179.20(10) . C2 C1 C12 C11 -177.47(14) . Ge1 C1 C12 C11 2.5(2) . C24 C11 C12 C8 131.83(14) . C23 C11 C12 C8 -103.64(14) . C10 C11 C12 C8 13.80(16) . C24 C11 C12 C1 -49.7(2) . C23 C11 C12 C1 74.83(19) . C10 C11 C12 C1 -167.73(14) . C6 C5 C15 C16 177.09(14) . C17 C5 C15 C16 55.18(19) . C4 C5 C15 C16 -70.79(18) . C6 C5 C17 C18 49.1(2) . C4 C5 C17 C18 -64.34(19) . C15 C5 C17 C18 169.58(16) . C8 C9 C19 C20 46.3(2) . C10 C9 C19 C20 -66.58(19) . C21 C9 C19 C20 167.47(16) . C8 C9 C21 C22 178.56(15) . C10 C9 C21 C22 -69.1(2) . C19 C9 C21 C22 56.3(2) . C36 C25 C26 C30 -4.4(2) . Ge2 C25 C26 C30 176.14(12) . C36 C25 C26 C27 175.90(16) . Ge2 C25 C26 C27 -3.6(2) . C30 C26 C27 C37 -109.84(17) . C25 C26 C27 C37 69.9(2) . C30 C26 C27 C38 125.33(18) . C25 C26 C27 C38 -54.9(2) . C30 C26 C27 C28 8.8(2) . C25 C26 C27 C28 -171.47(18) . C37 C27 C28 C29 103.3(2) . C26 C27 C28 C29 -16.6(2) . C38 C27 C28 C29 -136.48(19) . C27 C28 C29 C30 17.4(2) . C27 C28 C29 C41B -110.7(5) . C27 C28 C29 C41A -97.0(2) . C27 C28 C29 C39 137.79(18) . C25 C26 C30 C31 3.1(3) . C27 C26 C30 C31 -177.18(16) . C25 C26 C30 C29 -177.63(15) . C27 C26 C30 C29 2.1(2) . C28 C29 C30 C31 167.13(18) . C41B C29 C30 C31 -58.8(4) . C41A C29 C30 C31 -78.0(3) . C39 C29 C30 C31 47.2(3) . C28 C29 C30 C26 -12.1(2) . C41B C29 C30 C26 121.9(4) . C41A C29 C30 C26 102.7(2) . C39 C29 C30 C26 -132.07(17) . C26 C30 C31 C32 0.7(3) . C29 C30 C31 C32 -178.55(17) . C30 C31 C32 C36 -2.9(3) . C30 C31 C32 C33 174.91(16) . C31 C32 C33 C34 179.86(16) . C36 C32 C33 C34 -2.17(18) . C31 C32 C33 C45 59.1(2) . C36 C32 C33 C45 -122.90(15) . C31 C32 C33 C43 -60.3(2) . C36 C32 C33 C43 117.71(15) . C32 C33 C34 C35 1.21(18) . C45 C33 C34 C35 121.58(15) . C43 C33 C34 C35 -117.17(15) . C33 C34 C35 C48 119.26(15) . C33 C34 C35 C47 -119.46(15) . C33 C34 C35 C36 -0.02(18) . C31 C32 C36 C25 1.4(2) . C33 C32 C36 C25 -176.59(14) . C31 C32 C36 C35 -179.67(14) . C33 C32 C36 C35 2.29(19) . C26 C25 C36 C32 2.2(2) . Ge2 C25 C36 C32 -178.42(12) . C26 C25 C36 C35 -176.46(15) . Ge2 C25 C36 C35 2.9(2) . C48 C35 C36 C32 -119.18(14) . C47 C35 C36 C32 116.63(14) . C34 C35 C36 C32 -1.32(17) . C48 C35 C36 C25 59.6(2) . C47 C35 C36 C25 -64.6(2) . C34 C35 C36 C25 177.43(15) . C30 C29 C39 C40 47.6(3) . C28 C29 C39 C40 -66.2(2) . C41B C29 C39 C40 165.4(6) . C41A C29 C39 C40 170.6(3) . C30 C29 C41A C42A -179.1(3) . C28 C29 C41A C42A -69.2(4) . C39 C29 C41A C42A 55.7(4) . C30 C29 C41B C42B -52.6(11) . C28 C29 C41B C42B 70.3(12) . C39 C29 C41B C42B -169.7(9) . C32 C33 C43 C44 -56.8(2) . C34 C33 C43 C44 56.9(2) . C45 C33 C43 C44 -178.94(17) . C32 C33 C45 C46 52.6(2) . C34 C33 C45 C46 -62.2(2) . C43 C33 C45 C46 173.71(16) . C60 C49 C50 C54 1.2(2) . Ge3 C49 C50 C54 -178.58(13) . C60 C49 C50 C51 -176.49(16) . Ge3 C49 C50 C51 3.7(2) . C54 C50 C51 C61 125.90(16) . C49 C50 C51 C61 -56.2(2) . C54 C50 C51 C62 -111.14(16) . C49 C50 C51 C62 66.8(2) . C54 C50 C51 C52 6.39(19) . C49 C50 C51 C52 -175.71(17) . C50 C51 C52 C53 -6.0(2) . C61 C51 C52 C53 -128.02(17) . C62 C51 C52 C53 111.55(18) . C51 C52 C53 C54 3.6(2) . C51 C52 C53 C65 -117.47(18) . C51 C52 C53 C63 120.95(18) . C49 C50 C54 C55 -1.3(3) . C51 C50 C54 C55 176.79(17) . C49 C50 C54 C53 177.31(16) . C51 C50 C54 C53 -4.6(2) . C65 C53 C54 C55 -58.9(3) . C52 C53 C54 C55 179.14(19) . C63 C53 C54 C55 60.3(3) . C65 C53 C54 C50 122.58(19) . C52 C53 C54 C50 0.6(2) . C63 C53 C54 C50 -118.28(18) . C50 C54 C55 C56 -0.1(3) . C53 C54 C55 C56 -178.57(18) . C54 C55 C56 C60 1.6(3) . C54 C55 C56 C57 -177.57(18) . C55 C56 C57 C67 53.9(3) . C60 C56 C57 C67 -125.36(18) . C55 C56 C57 C69A -71.6(3) . C60 C56 C57 C69A 109.2(2) . C55 C56 C57 C69B -53.6(4) . C60 C56 C57 C69B 127.2(4) . C55 C56 C57 C58 173.29(19) . C60 C56 C57 C58 -5.9(2) . C56 C57 C58 C59 14.0(2) . C67 C57 C58 C59 132.99(18) . C69A C57 C58 C59 -101.1(3) . C69B C57 C58 C59 -113.1(7) . C57 C58 C59 C72 -138.69(17) . C57 C58 C59 C71 100.77(19) . C57 C58 C59 C60 -16.6(2) . C55 C56 C60 C49 -1.7(3) . C57 C56 C60 C49 177.59(16) . C55 C56 C60 C59 176.23(17) . C57 C56 C60 C59 -4.5(2) . C50 C49 C60 C56 0.2(2) . Ge3 C49 C60 C56 -179.95(13) . C50 C49 C60 C59 -177.22(16) . Ge3 C49 C60 C59 2.6(2) . C72 C59 C60 C56 131.41(16) . C71 C59 C60 C56 -105.08(16) . C58 C59 C60 C56 12.8(2) . C72 C59 C60 C49 -50.9(2) . C71 C59 C60 C49 72.6(2) . C58 C59 C60 C49 -169.48(18) . C54 C53 C63 C64 52.7(2) . C65 C53 C63 C64 174.4(2) . C52 C53 C63 C64 -60.8(2) . C54 C53 C65 C66 -56.7(3) . C52 C53 C65 C66 59.3(3) . C63 C53 C65 C66 -177.0(2) . C56 C57 C67 C68 47.8(2) . C69A C57 C67 C68 170.9(3) . C69B C57 C67 C68 165.4(7) . C58 C57 C67 C68 -65.6(2) . C56 C57 C69A C70A -177.4(3) . C67 C57 C69A C70A 58.3(4) . C58 C57 C69A C70A -66.8(4) . C56 C57 C69B C70B -61.6(13) . C67 C57 C69B C70B -178.0(11) . C58 C57 C69B C70B 60.7(15) . C84 C73 C74 C78 0.7(2) . Ge4 C73 C74 C78 179.05(13) . C84 C73 C74 C75 -179.51(16) . Ge4 C73 C74 C75 -1.1(3) . C78 C74 C75 C86 115.74(16) . C73 C74 C75 C86 -64.1(2) . C78 C74 C75 C85 -119.70(16) . C73 C74 C75 C85 60.4(2) . C78 C74 C75 C76 -1.75(19) . C73 C74 C75 C76 178.40(17) . C86 C75 C76 C77 -118.14(17) . C85 C75 C76 C77 120.22(17) . C74 C75 C76 C77 0.5(2) . C75 C76 C77 C78 0.8(2) . C75 C76 C77 C89 -118.72(18) . C75 C76 C77 C87 121.03(18) . C73 C74 C78 C79 2.4(3) . C75 C74 C78 C79 -177.47(16) . C73 C74 C78 C77 -177.67(15) . C75 C74 C78 C77 2.5(2) . C89 C77 C78 C79 -62.3(2) . C76 C77 C78 C79 177.92(18) . C87 C77 C78 C79 56.9(2) . C89 C77 C78 C74 117.71(18) . C76 C77 C78 C74 -2.0(2) . C87 C77 C78 C74 -123.02(18) . C74 C78 C79 C80 -2.3(3) . C77 C78 C79 C80 177.72(18) . C78 C79 C80 C84 -0.8(3) . C78 C79 C80 C81 178.0(2) . C79 C80 C81 C82 167.6(2) . C84 C80 C81 C82 -13.5(2) . C79 C80 C81 C93B 58.7(10) . C84 C80 C81 C93B -122.5(10) . C79 C80 C81 C93A 43.1(4) . C84 C80 C81 C93A -138.0(3) . C79 C80 C81 C91A -84.8(3) . C84 C80 C81 C91A 94.1(2) . C79 C80 C81 C91B -55.6(4) . C84 C80 C81 C91B 123.3(3) . C80 C81 C82 C83 17.0(3) . C93B C81 C82 C83 130.8(9) . C93A C81 C82 C83 140.7(3) . C91A C81 C82 C83 -95.7(3) . C91B C81 C82 C83 -110.9(4) . C81 C82 C83 C96 105.6(2) . C81 C82 C83 C95 -134.7(2) . C81 C82 C83 C84 -14.7(2) . C79 C80 C84 C73 3.9(3) . C81 C80 C84 C73 -175.06(16) . C79 C80 C84 C83 -176.26(18) . C81 C80 C84 C83 4.8(2) . C74 C73 C84 C80 -3.7(2) . Ge4 C73 C84 C80 177.68(14) . C74 C73 C84 C83 176.48(17) . Ge4 C73 C84 C83 -2.2(2) . C96 C83 C84 C80 -112.35(18) . C95 C83 C84 C80 122.53(19) . C82 C83 C84 C80 6.0(2) . C96 C83 C84 C73 67.5(2) . C95 C83 C84 C73 -57.6(3) . C82 C83 C84 C73 -174.16(19) . C78 C77 C87 C88 52.1(2) . C89 C77 C87 C88 174.0(2) . C76 C77 C87 C88 -63.0(2) . C78 C77 C89 C90 -55.1(3) . C76 C77 C89 C90 59.3(3) . C87 C77 C89 C90 -177.1(2) . C80 C81 C91A C92A 60.3(4) . C82 C81 C91A C92A 167.3(3) . C80 C81 C91B C92B -60.0(8) . C82 C81 C91B C92B 63.8(9) . C80 C81 C93A C94A 51.1(6) . C82 C81 C93A C94A -65.8(6) . C80 C81 C93B C94B 54(2) . C82 C81 C93B C94B -54(2) . C97A C98A C99A C99A 175.2(12) 2 C97B C98B C99B C99B -163(2) 2