#------------------------------------------------------------------------------ #$Date: 2012-02-11 01:19:27 +0200 (Sat, 11 Feb 2012) $ #$Revision: 32994 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4064675.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_4064675 loop_ _publ_author_name 'Bandrowsky, Teresa L.' 'Carroll, James B.' 'Braddock-Wilking, Janet' _publ_section_title ; Synthesis, Characterization, and Crystal Structures of 1,1-Disubstituted-2,3,4,5-tetraphenylgermoles That Exhibit Aggregation-Induced Emission ; _journal_issue 13 _journal_name_full Organometallics _journal_page_first 3559 _journal_volume 30 _journal_year 2011 _chemical_formula_moiety 'C44 H28 F2 Ge1' _chemical_formula_sum 'C44 H28 F2 Ge' _chemical_formula_weight 667.29 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary direct _cell_angle_alpha 92.23(3) _cell_angle_beta 104.77(3) _cell_angle_gamma 113.52(3) _cell_formula_units_Z 2 _cell_length_a 10.555(2) _cell_length_b 11.095(2) _cell_length_c 15.680(3) _cell_measurement_reflns_used 0 _cell_measurement_temperature 293 _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 1607.4(7) _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.931 _diffrn_measurement_device Serial _diffrn_measurement_device_type Area _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 50264 _diffrn_reflns_theta_full 30.277 _diffrn_reflns_theta_max 34.019 _diffrn_reflns_theta_min 1.360 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.996 _exptl_absorpt_correction_T_max 0.7467 _exptl_absorpt_correction_T_min 0.6576 _exptl_absorpt_correction_type numerical _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.379 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Rectangular _exptl_crystal_F_000 684 _exptl_crystal_size_max 0.376 _exptl_crystal_size_mid 0.332 _exptl_crystal_size_min 0.317 _refine_diff_density_max 1.22 _refine_diff_density_min -0.85 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9800 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 424 _refine_ls_number_reflns 12196 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0477 _refine_ls_R_factor_gt 0.0395 _refine_ls_shift/su_max 0.0020027 _refine_ls_shift/su_mean 0.0000569 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 1.21P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1121 _refine_ls_wR_factor_gt 0.1092 _refine_ls_wR_factor_ref 0.1121 _reflns_limit_h_max 15 _reflns_limit_h_min -16 _reflns_limit_k_max 17 _reflns_limit_k_min -17 _reflns_limit_l_max 24 _reflns_limit_l_min 0 _reflns_number_gt 10560 _reflns_number_total 12224 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.36 _oxford_diffrn_Wilson_scale 7.18 _oxford_refine_ls_r_factor_ref 0.0477 _oxford_refine_ls_scale 0.3841(3) _oxford_reflns_number_all 12196 _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _[local]_cod_data_source_file om200259n_si_008.cif _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M 'P -1 ' _[local]_cod_chemical_formula_sum_orig 'C44 H28 F2 Ge1' _cod_original_cell_volume 1607.5(8) _cod_database_code 4064675 _iucr_refine_instruction_details_constraints ; BLOCK SCALE X'S, U'S RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 8,X'S) H ( 81,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C ( 14,X'S) H ( 141,X'S) RIDE C ( 15,X'S) H ( 151,X'S) RIDE C ( 16,X'S) H ( 161,X'S) RIDE C ( 17,X'S) H ( 171,X'S) RIDE C ( 19,X'S) H ( 191,X'S) RIDE C ( 20,X'S) H ( 201,X'S) RIDE C ( 21,X'S) H ( 211,X'S) RIDE C ( 22,X'S) H ( 221,X'S) RIDE C ( 23,X'S) H ( 231,X'S) RIDE C ( 25,X'S) H ( 251,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 27,X'S) H ( 271,X'S) RIDE C ( 28,X'S) H ( 281,X'S) RIDE C ( 29,X'S) H ( 291,X'S) RIDE C ( 33,X'S) H ( 331,X'S) RIDE C ( 36,X'S) H ( 361,X'S) RIDE C ( 37,X'S) H ( 371,X'S) RIDE C ( 38,X'S) H ( 381,X'S) RIDE C ( 42,X'S) H ( 421,X'S) RIDE C ( 43,X'S) H ( 431,X'S) RIDE C ( 44,X'S) H ( 441,X'S) RIDE C ( 46,X'S) H ( 461,X'S) END ; _iucr_refine_instruction_details_restraints ; NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; loop_ _symmetry_equiv_pos_as_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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn Ge1 Ge 0.849975(16) 0.934625(13) 0.716260(9) 0.0152 1.0000 Uani . C2 C 0.79290(15) 0.95795(13) 0.59153(9) 0.0177 1.0000 Uani . C3 C 0.80258(15) 1.08421(13) 0.59303(9) 0.0166 1.0000 Uani . C4 C 0.84403(15) 1.16608(13) 0.68331(9) 0.0164 1.0000 Uani . C5 C 0.87615(15) 1.11217(13) 0.75839(9) 0.0171 1.0000 Uani . C6 C 0.92189(16) 1.17215(13) 0.85349(9) 0.0191 1.0000 Uani . C7 C 1.01225(18) 1.13372(16) 0.91710(10) 0.0252 1.0000 Uani . C8 C 1.0593(2) 1.1865(2) 1.00765(11) 0.0333 1.0000 Uani . C9 C 1.0140(2) 1.27770(18) 1.03680(11) 0.0351 1.0000 Uani . C10 C 0.9243(2) 1.31687(18) 0.97558(12) 0.0336 1.0000 Uani . C11 C 0.8786(2) 1.26551(16) 0.88439(11) 0.0275 1.0000 Uani . C12 C 0.85055(16) 1.30275(13) 0.68678(9) 0.0177 1.0000 Uani . C13 C 0.98178(17) 1.41206(14) 0.72728(10) 0.0220 1.0000 Uani . C14 C 0.9878(2) 1.53956(15) 0.73452(12) 0.0284 1.0000 Uani . C15 C 0.8636(2) 1.55923(17) 0.70074(13) 0.0327 1.0000 Uani . C16 C 0.7332(2) 1.45176(18) 0.65979(13) 0.0313 1.0000 Uani . C17 C 0.72577(18) 1.32319(16) 0.65292(11) 0.0237 1.0000 Uani . C18 C 0.78018(16) 1.15250(14) 0.51358(9) 0.0183 1.0000 Uani . C19 C 0.8959(2) 1.26159(16) 0.50266(11) 0.0284 1.0000 Uani . C20 C 0.8746(3) 1.3364(2) 0.43517(13) 0.0449 1.0000 Uani . C21 C 0.7395(3) 1.3049(2) 0.37938(13) 0.0469 1.0000 Uani . C22 C 0.6243(3) 1.1960(3) 0.38794(14) 0.0479 1.0000 Uani . C23 C 0.6445(2) 1.1171(2) 0.45383(12) 0.0365 1.0000 Uani . C24 C 0.76453(16) 0.86009(14) 0.51457(9) 0.0192 1.0000 Uani . C25 C 0.69749(19) 0.72422(15) 0.51938(11) 0.0262 1.0000 Uani . C26 C 0.6723(2) 0.62795(16) 0.44930(12) 0.0306 1.0000 Uani . C27 C 0.7129(2) 0.66574(17) 0.37318(11) 0.0285 1.0000 Uani . C28 C 0.7817(2) 0.80062(17) 0.36800(11) 0.0274 1.0000 Uani . C29 C 0.80768(18) 0.89689(15) 0.43777(10) 0.0238 1.0000 Uani . C30 C 1.02591(18) 0.91652(15) 0.74941(10) 0.0235 1.0000 Uani . C31 C 1.14734(18) 0.92404(16) 0.77972(11) 0.0251 1.0000 Uani . C32 C 1.29301(18) 0.93767(16) 0.81448(11) 0.0251 1.0000 Uani . C33 C 1.33066(19) 0.87510(17) 0.88701(12) 0.0277 1.0000 Uani . C34 C 1.4739(2) 0.89530(18) 0.91882(12) 0.0299 1.0000 Uani . F35 F 1.51056(15) 0.83426(13) 0.98865(9) 0.0422 1.0000 Uani . C36 C 1.5788(2) 0.9714(2) 0.88336(13) 0.0344 1.0000 Uani . C37 C 1.5398(2) 1.0307(2) 0.81071(14) 0.0383 1.0000 Uani . C38 C 1.3980(2) 1.0153(2) 0.77659(13) 0.0334 1.0000 Uani . C39 C 0.71801(16) 0.79317(14) 0.75701(10) 0.0201 1.0000 Uani . C40 C 0.64335(17) 0.70079(14) 0.78660(10) 0.0214 1.0000 Uani . C41 C 0.55777(17) 0.59172(15) 0.82405(10) 0.0227 1.0000 Uani . C42 C 0.5968(2) 0.48602(17) 0.84152(12) 0.0303 1.0000 Uani . C43 C 0.5148(3) 0.38188(18) 0.87841(13) 0.0374 1.0000 Uani . C44 C 0.3949(2) 0.38195(19) 0.89978(13) 0.0385 1.0000 Uani . C45 C 0.36022(19) 0.4877(2) 0.88304(12) 0.0326 1.0000 Uani . C46 C 0.43707(18) 0.59197(17) 0.84425(11) 0.0275 1.0000 Uani . F47 F 0.24823(15) 0.49385(18) 0.90647(10) 0.0556 1.0000 Uani . H71 H 1.0424 1.0698 0.8984 0.0295 1.0000 Uiso R H81 H 1.1227 1.1607 1.0494 0.0390 1.0000 Uiso R H91 H 1.0443 1.3123 1.0986 0.0400 1.0000 Uiso R H101 H 0.8927 1.3789 0.9956 0.0393 1.0000 Uiso R H111 H 0.8191 1.2955 0.8430 0.0313 1.0000 Uiso R H131 H 1.0668 1.3987 0.7503 0.0251 1.0000 Uiso R H141 H 1.0776 1.6136 0.7621 0.0330 1.0000 Uiso R H151 H 0.8682 1.6466 0.7061 0.0384 1.0000 Uiso R H161 H 0.6481 1.4648 0.6362 0.0362 1.0000 Uiso R H171 H 0.6362 1.2490 0.6251 0.0272 1.0000 Uiso R H191 H 0.9904 1.2868 0.5419 0.0321 1.0000 Uiso R H201 H 0.9551 1.4092 0.4274 0.0553 1.0000 Uiso R H211 H 0.7256 1.3581 0.3351 0.0535 1.0000 Uiso R H221 H 0.5299 1.1754 0.3501 0.0585 1.0000 Uiso R H231 H 0.5656 1.0377 0.4559 0.0446 1.0000 Uiso R H251 H 0.6685 0.6974 0.5708 0.0301 1.0000 Uiso R H261 H 0.6281 0.5361 0.4537 0.0351 1.0000 Uiso R H271 H 0.6933 0.6002 0.3249 0.0325 1.0000 Uiso R H281 H 0.8109 0.8265 0.3165 0.0313 1.0000 Uiso R H291 H 0.8555 0.9884 0.4337 0.0276 1.0000 Uiso R H331 H 1.2602 0.8201 0.9130 0.0312 1.0000 Uiso R H361 H 1.6760 0.9837 0.9079 0.0402 1.0000 Uiso R H371 H 1.6110 1.0829 0.7843 0.0427 1.0000 Uiso R H381 H 1.3726 1.0571 0.7274 0.0378 1.0000 Uiso R H421 H 0.6799 0.4863 0.8283 0.0356 1.0000 Uiso R H431 H 0.5411 0.3101 0.8890 0.0427 1.0000 Uiso R H441 H 0.3377 0.3104 0.9243 0.0445 1.0000 Uiso R H461 H 0.4078 0.6616 0.8315 0.0323 1.0000 Uiso R 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 0.02050(7) 0.01267(7) 0.01228(7) 0.00364(4) 0.00293(5) 0.00781(5) C2 0.0223(6) 0.0159(5) 0.0141(5) 0.0036(4) 0.0037(4) 0.0082(5) C3 0.0201(6) 0.0163(5) 0.0130(5) 0.0045(4) 0.0035(4) 0.0079(4) C4 0.0206(6) 0.0142(5) 0.0143(5) 0.0033(4) 0.0040(4) 0.0077(4) C5 0.0226(6) 0.0144(5) 0.0142(5) 0.0035(4) 0.0044(4) 0.0082(4) C6 0.0254(6) 0.0147(5) 0.0146(5) 0.0033(4) 0.0062(5) 0.0058(5) C7 0.0302(7) 0.0253(7) 0.0157(6) 0.0030(5) 0.0027(5) 0.0097(6) C8 0.0366(9) 0.0367(9) 0.0153(6) 0.0027(6) 0.0014(6) 0.0081(7) C9 0.0451(10) 0.0290(8) 0.0163(7) -0.0022(6) 0.0104(7) 0.0008(7) C10 0.0512(11) 0.0252(7) 0.0244(8) 0.0012(6) 0.0196(7) 0.0112(7) C11 0.0414(9) 0.0238(7) 0.0204(7) 0.0046(5) 0.0129(6) 0.0146(6) C12 0.0247(6) 0.0150(5) 0.0151(5) 0.0042(4) 0.0060(5) 0.0100(5) C13 0.0273(7) 0.0165(6) 0.0213(6) 0.0030(5) 0.0067(5) 0.0086(5) C14 0.0384(9) 0.0153(6) 0.0292(8) 0.0018(5) 0.0112(7) 0.0083(6) C15 0.0493(10) 0.0193(6) 0.0365(9) 0.0055(6) 0.0158(8) 0.0196(7) C16 0.0400(9) 0.0298(8) 0.0347(9) 0.0077(7) 0.0112(7) 0.0250(7) C17 0.0273(7) 0.0225(6) 0.0238(7) 0.0048(5) 0.0061(5) 0.0138(5) C18 0.0235(6) 0.0199(6) 0.0137(5) 0.0056(4) 0.0050(5) 0.0115(5) C19 0.0358(8) 0.0236(7) 0.0189(6) 0.0082(5) 0.0066(6) 0.0062(6) C20 0.0787(16) 0.0261(8) 0.0232(8) 0.0133(6) 0.0161(9) 0.0140(9) C21 0.0913(18) 0.0477(11) 0.0208(8) 0.0176(8) 0.0155(10) 0.0480(13) C22 0.0499(12) 0.0878(18) 0.0238(8) 0.0208(10) 0.0075(8) 0.0481(13) C23 0.0254(8) 0.0610(12) 0.0222(7) 0.0159(8) 0.0047(6) 0.0179(8) C24 0.0234(6) 0.0182(5) 0.0148(5) 0.0013(4) 0.0020(5) 0.0098(5) C25 0.0342(8) 0.0183(6) 0.0229(7) 0.0013(5) 0.0083(6) 0.0082(6) C26 0.0386(9) 0.0186(6) 0.0285(8) -0.0018(6) 0.0079(7) 0.0076(6) C27 0.0328(8) 0.0269(7) 0.0216(7) -0.0041(6) 0.0017(6) 0.0129(6) C28 0.0378(8) 0.0290(7) 0.0184(6) 0.0033(5) 0.0079(6) 0.0172(7) C29 0.0326(7) 0.0217(6) 0.0183(6) 0.0038(5) 0.0072(5) 0.0128(6) C30 0.0302(7) 0.0221(6) 0.0206(6) 0.0061(5) 0.0071(5) 0.0136(6) C31 0.0264(7) 0.0232(6) 0.0262(7) 0.0059(5) 0.0079(6) 0.0106(5) C32 0.0256(7) 0.0257(7) 0.0246(7) 0.0040(5) 0.0064(6) 0.0121(6) C33 0.0294(7) 0.0255(7) 0.0279(7) 0.0055(6) 0.0070(6) 0.0122(6) C34 0.0338(8) 0.0300(8) 0.0273(8) 0.0028(6) 0.0030(6) 0.0187(7) F35 0.0488(7) 0.0403(6) 0.0392(6) 0.0123(5) 0.0035(5) 0.0256(6) C36 0.0302(8) 0.0422(10) 0.0323(9) 0.0032(7) 0.0063(7) 0.0187(7) C37 0.0282(8) 0.0521(12) 0.0359(10) 0.0123(8) 0.0123(7) 0.0161(8) C38 0.0301(8) 0.0437(10) 0.0287(8) 0.0128(7) 0.0107(7) 0.0163(7) C39 0.0239(6) 0.0176(5) 0.0177(6) 0.0044(4) 0.0026(5) 0.0097(5) C40 0.0246(6) 0.0182(6) 0.0172(6) 0.0035(5) 0.0012(5) 0.0079(5) C41 0.0246(6) 0.0185(6) 0.0172(6) 0.0045(5) 0.0019(5) 0.0037(5) C42 0.0390(9) 0.0225(7) 0.0287(8) 0.0104(6) 0.0108(7) 0.0113(6) C43 0.0530(11) 0.0231(7) 0.0319(9) 0.0129(6) 0.0129(8) 0.0109(7) C44 0.0409(10) 0.0304(8) 0.0267(8) 0.0110(7) 0.0071(7) -0.0011(7) C45 0.0260(7) 0.0399(9) 0.0213(7) 0.0066(6) 0.0045(6) 0.0046(7) C46 0.0257(7) 0.0290(7) 0.0217(7) 0.0059(6) 0.0029(6) 0.0078(6) F47 0.0352(7) 0.0782(11) 0.0453(8) 0.0159(7) 0.0152(6) 0.0134(7) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ge 0.1547 1.8001 16.0816 2.8509 6.3747 0.2516 3.7068 11.4468 3.6830 54.7625 2.1313 'International Tables Vol C 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_publ_flag C2 Ge1 C5 91.83(7) yes C2 Ge1 C30 112.98(7) yes C5 Ge1 C30 111.78(8) yes C2 Ge1 C39 118.56(7) yes C5 Ge1 C39 115.87(7) yes C30 Ge1 C39 105.68(7) yes Ge1 C2 C3 106.19(10) yes Ge1 C2 C24 124.27(10) yes C3 C2 C24 129.11(13) yes C2 C3 C4 117.50(12) yes C2 C3 C18 126.34(13) yes C4 C3 C18 116.13(11) yes C3 C4 C5 118.61(12) yes C3 C4 C12 118.62(11) yes C5 C4 C12 122.76(12) yes Ge1 C5 C4 105.79(10) yes Ge1 C5 C6 125.21(10) yes C4 C5 C6 129.00(12) yes C5 C6 C7 119.01(13) yes C5 C6 C11 123.70(14) yes C7 C6 C11 117.28(14) yes C6 C7 C8 121.86(17) yes C6 C7 H71 119.3 no C8 C7 H71 118.8 no C7 C8 C9 119.87(18) yes C7 C8 H81 120.3 no C9 C8 H81 119.8 no C8 C9 C10 119.51(16) yes C8 C9 H91 120.0 no C10 C9 H91 120.5 no C9 C10 C11 120.74(18) yes C9 C10 H101 119.5 no C11 C10 H101 119.7 no C6 C11 C10 120.73(17) yes C6 C11 H111 119.6 no C10 C11 H111 119.6 no C4 C12 C13 119.67(13) yes C4 C12 C17 121.01(13) yes C13 C12 C17 119.27(13) yes C12 C13 C14 120.14(15) yes C12 C13 H131 119.6 no C14 C13 H131 120.3 no C13 C14 C15 120.32(16) yes C13 C14 H141 119.7 no C15 C14 H141 120.0 no C14 C15 C16 120.04(15) yes C14 C15 H151 120.0 no C16 C15 H151 120.0 no C15 C16 C17 120.08(16) yes C15 C16 H161 120.3 no C17 C16 H161 119.6 no C12 C17 C16 120.14(16) yes C12 C17 H171 119.5 no C16 C17 H171 120.3 no C3 C18 C19 119.57(13) yes C3 C18 C23 122.00(14) yes C19 C18 C23 118.22(15) yes C18 C19 C20 120.64(18) yes C18 C19 H191 119.9 no C20 C19 H191 119.4 no C19 C20 C21 120.8(2) yes C19 C20 H201 119.7 no C21 C20 H201 119.5 no C20 C21 C22 119.44(17) yes C20 C21 H211 120.2 no C22 C21 H211 120.4 no C21 C22 C23 120.5(2) yes C21 C22 H221 119.4 no C23 C22 H221 120.0 no C22 C23 C18 120.3(2) yes C22 C23 H231 119.9 no C18 C23 H231 119.8 no C2 C24 C25 118.64(13) yes C2 C24 C29 123.03(13) yes C25 C24 C29 118.27(14) yes C24 C25 C26 120.70(16) yes C24 C25 H251 119.6 no C26 C25 H251 119.7 no C25 C26 C27 120.38(16) yes C25 C26 H261 120.0 no C27 C26 H261 119.7 no C26 C27 C28 119.57(15) yes C26 C27 H271 120.3 no C28 C27 H271 120.1 no C27 C28 C29 120.27(16) yes C27 C28 H281 119.7 no C29 C28 H281 120.1 no C24 C29 C28 120.79(15) yes C24 C29 H291 119.7 no C28 C29 H291 119.5 no Ge1 C30 C31 169.52(14) yes C30 C31 C32 177.86(17) yes C31 C32 C33 120.75(15) yes C31 C32 C38 119.32(16) yes C33 C32 C38 119.93(16) yes C32 C33 C34 117.80(17) yes C32 C33 H331 121.3 no C34 C33 H331 120.9 no C33 C34 F35 117.97(17) yes C33 C34 C36 123.43(17) yes F35 C34 C36 118.59(17) yes C34 C36 C37 118.24(18) yes C34 C36 H361 120.6 no C37 C36 H361 121.2 no C36 C37 C38 120.88(18) yes C36 C37 H371 119.6 no C38 C37 H371 119.5 no C32 C38 C37 119.71(18) yes C32 C38 H381 120.0 no C37 C38 H381 120.3 no Ge1 C39 C40 174.61(13) yes C39 C40 C41 178.40(15) yes C40 C41 C42 120.41(15) yes C40 C41 C46 119.87(15) yes C42 C41 C46 119.72(15) yes C41 C42 C43 120.19(19) yes C41 C42 H421 119.8 no C43 C42 H421 120.1 no C42 C43 C44 120.53(19) yes C42 C43 H431 119.6 no C44 C43 H431 119.9 no C43 C44 C45 118.07(17) yes C43 C44 H441 120.9 no C45 C44 H441 121.0 no C44 C45 C46 123.20(18) yes C44 C45 F47 119.65(18) yes C46 C45 F47 117.14(19) yes C41 C46 C45 118.26(17) yes C41 C46 H461 120.8 no C45 C46 H461 121.0 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ge1 C2 1.9540(14) yes Ge1 C5 1.9402(14) yes Ge1 C30 1.8902(17) yes Ge1 C39 1.8970(16) yes C2 C3 1.3621(19) yes C2 C24 1.476(2) yes C3 C4 1.512(2) yes C3 C18 1.4994(19) yes C4 C5 1.3680(18) yes C4 C12 1.4884(19) yes C5 C6 1.483(2) yes C6 C7 1.400(2) yes C6 C11 1.403(2) yes C7 C8 1.396(2) yes C7 H71 0.950 no C8 C9 1.386(3) yes C8 H81 0.950 no C9 C10 1.381(3) yes C9 H91 0.950 no C10 C11 1.403(2) yes C10 H101 0.950 no C11 H111 0.950 no C12 C13 1.394(2) yes C12 C17 1.400(2) yes C13 C14 1.389(2) yes C13 H131 0.950 no C14 C15 1.390(3) yes C14 H141 0.950 no C15 C16 1.381(3) yes C15 H151 0.950 no C16 C17 1.395(2) yes C16 H161 0.950 no C17 H171 0.950 no C18 C19 1.389(2) yes C18 C23 1.386(2) yes C19 C20 1.398(2) yes C19 H191 0.950 no C20 C21 1.365(4) yes C20 H201 0.950 no C21 C22 1.371(4) yes C21 H211 0.950 no C22 C23 1.409(3) yes C22 H221 0.950 no C23 H231 0.950 no C24 C25 1.401(2) yes C24 C29 1.412(2) yes C25 C26 1.397(2) yes C25 H251 0.950 no C26 C27 1.393(3) yes C26 H261 0.950 no C27 C28 1.395(2) yes C27 H271 0.950 no C28 C29 1.391(2) yes C28 H281 0.950 no C29 H291 0.950 no C30 C31 1.215(2) yes C31 C32 1.437(2) yes C32 C33 1.409(2) yes C32 C38 1.392(2) yes C33 C34 1.386(3) yes C33 H331 0.950 no C34 F35 1.363(2) yes C34 C36 1.361(3) yes C36 C37 1.391(3) yes C36 H361 0.950 no C37 C38 1.391(3) yes C37 H371 0.950 no C38 H381 0.950 no C39 C40 1.211(2) yes C40 C41 1.442(2) yes C41 C42 1.405(2) yes C41 C46 1.390(2) yes C42 C43 1.388(2) yes C42 H421 0.950 no C43 C44 1.390(3) yes C43 H431 0.950 no C44 C45 1.377(3) yes C44 H441 0.950 no C45 C46 1.387(2) yes C45 F47 1.350(2) yes C46 H461 0.950 no