#------------------------------------------------------------------------------ #$Date: 2026-05-09 23:50:34 +0100 (Sat, 09 May 2026) $ #$Revision: 305914 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721012.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_7721012 loop_ _publ_author_name 'Varaksina, Evgenia' 'Ferulev, Alexey I.' 'Korshunov, Vladislav Mikhailovich' 'Stankevich, Tatyana S.' 'Gontcharenko , Victoria E.' 'Taydakov, Ilya V.' _publ_section_title ; Modulating the energy transfer processes via XPh3 (X=Si, Ge, Sn) substitution in luminescent Eu3+ \b-diketonate complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00437G _journal_year 2026 _chemical_formula_moiety 'C26 H22 Ge O' _chemical_formula_sum 'C26 H22 Ge O' _chemical_formula_weight 423.02 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-11-10 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2025-11-10 deposited with the CCDC. 2026-05-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.4210(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.3155(4) _cell_length_b 9.8397(3) _cell_length_c 14.9196(4) _cell_measurement_reflns_used 9975 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 30.48 _cell_measurement_theta_min 2.20 _cell_volume 2059.96(10) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00 _diffrn_detector 'Photon III detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0397 _diffrn_reflns_av_unetI/netI 0.0392 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 22325 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.503 _diffrn_reflns_theta_min 2.201 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 0.9 _diffrn_source_power 0.045 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.500 _exptl_absorpt_correction_T_max 0.6478 _exptl_absorpt_correction_T_min 0.4891 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0880 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.7550. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.364 _exptl_crystal_description block _exptl_crystal_F_000 872 _exptl_crystal_size_max 0.147 _exptl_crystal_size_mid 0.109 _exptl_crystal_size_min 0.098 _refine_diff_density_max 0.452 _refine_diff_density_min -0.398 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 254 _refine_ls_number_reflns 6278 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0409 _refine_ls_R_factor_gt 0.0303 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.7219P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.0736 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5228 _reflns_number_total 6278 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00437g2.cif _cod_data_source_block q _cod_database_code 7721012 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C16(H16), C22(H22), C10(H10), C26(H26), C23(H23), C5(H5), C24(H24), C19(H19), C6(H6), C25(H25), C20(H20), C17(H17), C14(H14), C11(H11), C18(H18), C12(H12), C13(H13) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C) ; _shelx_res_file ; TITL q_a.res in P2(1)/n q.res created by SHELXL-2018/3 at 17:53:13 on 10-Nov-2025 REM Old TITL q in P21/n #14 REM SHELXT solution in P2(1)/n: R1 0.068, Rweak 0.003, Alpha 0.041 REM 0.555 for 260 systematic absences, Orientation as input REM Formula found by SHELXT: C26 O Ge CELL 0.71073 14.3155 9.8397 14.9196 90 101.421 90 ZERR 4 0.0004 0.0003 0.0004 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Ge O UNIT 104 88 4 4 L.S. 14 PLAN 10 TEMP -173.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.029300 0.721900 FVAR 0.47140 GE1 3 0.321091 0.458237 0.587482 11.00000 0.01621 0.01393 = 0.01706 0.00157 0.00402 0.00237 O1 4 0.338781 0.041408 0.218693 11.00000 0.03137 0.04928 = 0.03234 -0.01828 -0.00211 0.00095 C9 1 0.197317 0.391942 0.604127 11.00000 0.01848 0.01991 = 0.01665 0.00093 0.00317 -0.00027 C2 1 0.439991 0.278081 0.499616 11.00000 0.01674 0.02157 = 0.01806 -0.00118 0.00173 0.00166 AFIX 43 H2 2 0.488758 0.295980 0.551442 11.00000 -1.20000 AFIX 0 C4 1 0.386450 0.159255 0.357557 11.00000 0.02123 0.01723 = 0.01758 -0.00003 0.00515 -0.00202 C1 1 0.353292 0.345808 0.490145 11.00000 0.01825 0.01623 = 0.01729 0.00242 0.00392 0.00111 C21 1 0.418271 0.434043 0.697540 11.00000 0.01791 0.01425 = 0.01854 -0.00045 0.00360 0.00253 C3 1 0.456562 0.184675 0.434611 11.00000 0.01796 0.02136 = 0.02065 0.00027 0.00426 0.00379 AFIX 43 H3 2 0.515808 0.138181 0.442824 11.00000 -1.20000 AFIX 0 C15 1 0.309109 0.649242 0.553202 11.00000 0.01485 0.01674 = 0.02461 0.00418 0.00464 0.00280 C16 1 0.298272 0.690483 0.462170 11.00000 0.02159 0.02291 = 0.02381 0.00294 0.00135 0.00147 AFIX 43 H16 2 0.299973 0.624868 0.415811 11.00000 -1.20000 AFIX 0 C22 1 0.400888 0.357139 0.771455 11.00000 0.02044 0.01792 = 0.02049 -0.00051 0.00575 -0.00133 AFIX 43 H22 2 0.340102 0.316682 0.768512 11.00000 -1.20000 AFIX 0 C10 1 0.180624 0.252968 0.610107 11.00000 0.02745 0.02012 = 0.02731 0.00199 0.00531 0.00100 AFIX 43 H10 2 0.231382 0.190730 0.610225 11.00000 -1.20000 AFIX 0 C26 1 0.508434 0.491312 0.703659 11.00000 0.02237 0.02403 = 0.02452 0.00430 0.00511 -0.00218 AFIX 43 H26 2 0.521517 0.544468 0.654433 11.00000 -1.20000 AFIX 0 C23 1 0.471591 0.339270 0.849171 11.00000 0.02998 0.02104 = 0.01920 0.00284 0.00392 0.00185 AFIX 43 H23 2 0.458623 0.287948 0.899243 11.00000 -1.20000 AFIX 0 C5 1 0.301118 0.231452 0.344939 11.00000 0.01954 0.02329 = 0.01812 0.00164 0.00013 -0.00134 AFIX 43 H5 2 0.254265 0.218273 0.290903 11.00000 -1.20000 AFIX 0 C24 1 0.560493 0.395972 0.853613 11.00000 0.02500 0.02747 = 0.02322 0.00203 -0.00284 0.00402 AFIX 43 H24 2 0.608827 0.383190 0.906579 11.00000 -1.20000 AFIX 0 C19 1 0.290619 0.884093 0.595937 11.00000 0.03014 0.01850 = 0.03723 0.00169 0.01477 0.00467 AFIX 43 H19 2 0.287007 0.949906 0.641715 11.00000 -1.20000 AFIX 0 C6 1 0.284316 0.322304 0.410804 11.00000 0.01777 0.02214 = 0.02125 0.00322 0.00222 0.00470 AFIX 43 H6 2 0.225264 0.369366 0.402143 11.00000 -1.20000 AFIX 0 C25 1 0.579390 0.471640 0.780818 11.00000 0.01967 0.03202 = 0.03218 0.00133 0.00085 -0.00399 AFIX 43 H25 2 0.640810 0.510008 0.783697 11.00000 -1.20000 AFIX 0 C7 1 0.397551 0.051768 0.289164 11.00000 0.02831 0.02332 = 0.02169 -0.00255 0.00681 -0.00291 C20 1 0.305764 0.747726 0.619740 11.00000 0.02771 0.01853 = 0.02630 0.00376 0.01254 0.00333 AFIX 43 H20 2 0.313913 0.721522 0.682091 11.00000 -1.20000 AFIX 0 C17 1 0.284971 0.827329 0.438864 11.00000 0.02792 0.02731 = 0.02873 0.01233 0.00139 0.00323 AFIX 43 H17 2 0.278707 0.854629 0.376883 11.00000 -1.20000 AFIX 0 C14 1 0.121199 0.479772 0.603551 11.00000 0.02403 0.02189 = 0.04841 0.00234 0.01379 0.00266 AFIX 43 H14 2 0.130622 0.574998 0.599710 11.00000 -1.20000 AFIX 0 C11 1 0.090994 0.203981 0.615894 11.00000 0.03670 0.02700 = 0.03037 0.00199 0.00587 -0.01219 AFIX 43 H11 2 0.081165 0.108948 0.620411 11.00000 -1.20000 AFIX 0 C18 1 0.280858 0.923430 0.505517 11.00000 0.02695 0.01883 = 0.04249 0.01085 0.00941 0.00716 AFIX 43 H18 2 0.271331 1.016474 0.489262 11.00000 -1.20000 AFIX 0 C12 1 0.016427 0.292376 0.615118 11.00000 0.02455 0.04440 = 0.03075 0.00392 0.00678 -0.01003 AFIX 43 H12 2 -0.044830 0.258761 0.619092 11.00000 -1.20000 AFIX 0 C13 1 0.031242 0.430060 0.608532 11.00000 0.02267 0.03983 = 0.05208 0.00363 0.01406 0.00343 AFIX 43 H13 2 -0.020191 0.491467 0.607380 11.00000 -1.20000 AFIX 0 C8 1 0.480082 -0.043014 0.309641 11.00000 0.05728 0.03478 = 0.02912 -0.01005 -0.00088 0.01976 AFIX 137 H8A 2 0.469709 -0.119166 0.266475 11.00000 -1.50000 H8B 2 0.486445 -0.077604 0.372156 11.00000 -1.50000 H8C 2 0.538422 0.005329 0.303774 11.00000 -1.50000 AFIX 0 HKLF 4 REM q_a.res in P2(1)/n REM wR2 = 0.0736, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0303 for 5228 Fo > 4sig(Fo) and 0.0409 for all 6278 data REM 254 parameters refined using 0 restraints END WGHT 0.0293 0.7219 REM Highest difference peak 0.452, deepest hole -0.398, 1-sigma level 0.064 Q1 1 0.3275 0.3325 0.4509 11.00000 0.05 0.45 Q2 1 0.3924 0.1266 0.3215 11.00000 0.05 0.40 Q3 1 0.1808 0.3245 0.6028 11.00000 0.05 0.39 Q4 1 0.5604 0.4419 0.8181 11.00000 0.05 0.38 Q5 1 0.3019 0.7023 0.5795 11.00000 0.05 0.38 Q6 1 0.2980 0.2876 0.3775 11.00000 0.05 0.37 Q7 1 0.4411 0.3508 0.8064 11.00000 0.05 0.36 Q8 1 0.3791 0.4529 0.6336 11.00000 0.05 0.36 Q9 1 0.3225 0.4228 0.5286 11.00000 0.05 0.35 Q10 1 0.2974 0.6679 0.5108 11.00000 0.05 0.34 ; _shelx_res_checksum 19305 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ge1 Ge 0.32109(2) 0.45824(2) 0.58748(2) 0.01563(5) Uani 1 1 d . . . . . O1 O 0.33878(10) 0.04141(15) 0.21869(9) 0.0388(3) Uani 1 1 d . . . . . C9 C 0.19732(11) 0.39194(15) 0.60413(10) 0.0184(3) Uani 1 1 d . . . . . C2 C 0.43999(11) 0.27808(15) 0.49962(10) 0.0190(3) Uani 1 1 d . . . . . H2 H 0.488758 0.295980 0.551442 0.023 Uiso 1 1 calc R U . . . C4 C 0.38645(11) 0.15926(15) 0.35756(10) 0.0185(3) Uani 1 1 d . . . . . C1 C 0.35329(10) 0.34581(15) 0.49015(10) 0.0172(3) Uani 1 1 d . . . . . C21 C 0.41827(11) 0.43404(14) 0.69754(10) 0.0169(3) Uani 1 1 d . . . . . C3 C 0.45656(11) 0.18468(15) 0.43461(10) 0.0199(3) Uani 1 1 d . . . . . H3 H 0.515808 0.138181 0.442824 0.024 Uiso 1 1 calc R U . . . C15 C 0.30911(10) 0.64924(15) 0.55320(11) 0.0186(3) Uani 1 1 d . . . . . C16 C 0.29827(11) 0.69048(16) 0.46217(11) 0.0232(3) Uani 1 1 d . . . . . H16 H 0.299973 0.624868 0.415811 0.028 Uiso 1 1 calc R U . . . C22 C 0.40089(11) 0.35714(15) 0.77146(10) 0.0194(3) Uani 1 1 d . . . . . H22 H 0.340102 0.316682 0.768512 0.023 Uiso 1 1 calc R U . . . C10 C 0.18062(12) 0.25297(17) 0.61011(11) 0.0250(3) Uani 1 1 d . . . . . H10 H 0.231382 0.190730 0.610225 0.030 Uiso 1 1 calc R U . . . C26 C 0.50843(12) 0.49131(17) 0.70366(11) 0.0236(3) Uani 1 1 d . . . . . H26 H 0.521517 0.544468 0.654433 0.028 Uiso 1 1 calc R U . . . C23 C 0.47159(12) 0.33927(16) 0.84917(11) 0.0235(3) Uani 1 1 d . . . . . H23 H 0.458623 0.287948 0.899243 0.028 Uiso 1 1 calc R U . . . C5 C 0.30112(11) 0.23145(16) 0.34494(10) 0.0208(3) Uani 1 1 d . . . . . H5 H 0.254265 0.218273 0.290903 0.025 Uiso 1 1 calc R U . . . C24 C 0.56049(12) 0.39597(17) 0.85361(11) 0.0263(3) Uani 1 1 d . . . . . H24 H 0.608827 0.383190 0.906579 0.032 Uiso 1 1 calc R U . . . C19 C 0.29062(13) 0.88409(17) 0.59594(12) 0.0275(3) Uani 1 1 d . . . . . H19 H 0.287007 0.949906 0.641715 0.033 Uiso 1 1 calc R U . . . C6 C 0.28432(11) 0.32230(16) 0.41080(10) 0.0206(3) Uani 1 1 d . . . . . H6 H 0.225264 0.369366 0.402143 0.025 Uiso 1 1 calc R U . . . C25 C 0.57939(12) 0.47164(18) 0.78082(12) 0.0285(4) Uani 1 1 d . . . . . H25 H 0.640810 0.510008 0.783697 0.034 Uiso 1 1 calc R U . . . C7 C 0.39755(12) 0.05177(16) 0.28916(11) 0.0242(3) Uani 1 1 d . . . . . C20 C 0.30576(12) 0.74773(16) 0.61974(11) 0.0232(3) Uani 1 1 d . . . . . H20 H 0.313913 0.721522 0.682091 0.028 Uiso 1 1 calc R U . . . C17 C 0.28497(12) 0.82733(18) 0.43886(12) 0.0286(4) Uani 1 1 d . . . . . H17 H 0.278707 0.854629 0.376883 0.034 Uiso 1 1 calc R U . . . C14 C 0.12120(13) 0.47977(17) 0.60355(14) 0.0305(4) Uani 1 1 d . . . . . H14 H 0.130622 0.574998 0.599710 0.037 Uiso 1 1 calc R U . . . C11 C 0.09099(14) 0.20398(18) 0.61589(12) 0.0315(4) Uani 1 1 d . . . . . H11 H 0.081165 0.108948 0.620411 0.038 Uiso 1 1 calc R U . . . C18 C 0.28086(13) 0.92343(17) 0.50552(13) 0.0291(4) Uani 1 1 d . . . . . H18 H 0.271331 1.016474 0.489262 0.035 Uiso 1 1 calc R U . . . C12 C 0.01643(13) 0.2924(2) 0.61512(12) 0.0331(4) Uani 1 1 d . . . . . H12 H -0.044830 0.258761 0.619092 0.040 Uiso 1 1 calc R U . . . C13 C 0.03124(14) 0.4301(2) 0.60853(15) 0.0373(4) Uani 1 1 d . . . . . H13 H -0.020191 0.491467 0.607380 0.045 Uiso 1 1 calc R U . . . C8 C 0.48008(17) -0.0430(2) 0.30964(14) 0.0417(5) Uani 1 1 d . . . . . H8A H 0.469709 -0.119166 0.266475 0.063 Uiso 1 1 calc R U . . . H8B H 0.486445 -0.077604 0.372156 0.063 Uiso 1 1 calc R U . . . H8C H 0.538422 0.005329 0.303774 0.063 Uiso 1 1 calc R U . . . 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 0.01621(8) 0.01393(8) 0.01706(8) 0.00157(6) 0.00402(5) 0.00237(6) O1 0.0314(7) 0.0493(9) 0.0323(7) -0.0183(6) -0.0021(5) 0.0009(6) C9 0.0185(7) 0.0199(7) 0.0166(6) 0.0009(5) 0.0032(5) -0.0003(6) C2 0.0167(7) 0.0216(7) 0.0181(7) -0.0012(6) 0.0017(5) 0.0017(6) C4 0.0212(7) 0.0172(7) 0.0176(6) 0.0000(5) 0.0051(5) -0.0020(6) C1 0.0182(7) 0.0162(6) 0.0173(6) 0.0024(5) 0.0039(5) 0.0011(5) C21 0.0179(7) 0.0142(6) 0.0185(6) -0.0005(5) 0.0036(5) 0.0025(5) C3 0.0180(7) 0.0214(7) 0.0206(7) 0.0003(6) 0.0043(6) 0.0038(6) C15 0.0148(6) 0.0167(7) 0.0246(7) 0.0042(6) 0.0046(5) 0.0028(5) C16 0.0216(7) 0.0229(8) 0.0238(7) 0.0029(6) 0.0014(6) 0.0015(6) C22 0.0204(7) 0.0179(7) 0.0205(7) -0.0005(6) 0.0057(6) -0.0013(6) C10 0.0274(8) 0.0201(7) 0.0273(8) 0.0020(6) 0.0053(6) 0.0010(6) C26 0.0224(8) 0.0240(8) 0.0245(8) 0.0043(6) 0.0051(6) -0.0022(6) C23 0.0300(8) 0.0210(7) 0.0192(7) 0.0028(6) 0.0039(6) 0.0019(6) C5 0.0195(7) 0.0233(7) 0.0181(7) 0.0016(6) 0.0001(5) -0.0013(6) C24 0.0250(8) 0.0275(8) 0.0232(8) 0.0020(7) -0.0028(6) 0.0040(7) C19 0.0301(8) 0.0185(7) 0.0372(9) 0.0017(7) 0.0148(7) 0.0047(7) C6 0.0178(7) 0.0221(7) 0.0213(7) 0.0032(6) 0.0022(6) 0.0047(6) C25 0.0197(7) 0.0320(9) 0.0322(9) 0.0013(7) 0.0008(6) -0.0040(7) C7 0.0283(8) 0.0233(8) 0.0217(7) -0.0026(6) 0.0068(6) -0.0029(6) C20 0.0277(8) 0.0185(7) 0.0263(8) 0.0038(6) 0.0125(6) 0.0033(6) C17 0.0279(8) 0.0273(9) 0.0287(8) 0.0123(7) 0.0014(7) 0.0032(7) C14 0.0240(8) 0.0219(8) 0.0484(11) 0.0023(7) 0.0138(8) 0.0027(6) C11 0.0367(10) 0.0270(8) 0.0304(9) 0.0020(7) 0.0059(7) -0.0122(7) C18 0.0270(8) 0.0188(7) 0.0425(10) 0.0109(7) 0.0094(7) 0.0072(6) C12 0.0245(8) 0.0444(11) 0.0308(9) 0.0039(8) 0.0068(7) -0.0100(8) C13 0.0227(9) 0.0398(11) 0.0521(12) 0.0036(9) 0.0141(8) 0.0034(8) C8 0.0573(13) 0.0348(10) 0.0291(9) -0.0101(8) -0.0009(9) 0.0198(10) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 Ge1 C1 105.05(6) . . ? C21 Ge1 C9 111.57(6) . . ? C21 Ge1 C1 108.90(6) . . ? C21 Ge1 C15 110.55(6) . . ? C15 Ge1 C9 108.75(6) . . ? C15 Ge1 C1 111.92(6) . . ? C10 C9 Ge1 120.53(12) . . ? C14 C9 Ge1 121.50(12) . . ? C14 C9 C10 117.80(15) . . ? C1 C2 H2 119.4 . . ? C3 C2 H2 119.4 . . ? C3 C2 C1 121.19(14) . . ? C3 C4 C5 119.33(14) . . ? C3 C4 C7 122.20(14) . . ? C5 C4 C7 118.41(14) . . ? C2 C1 Ge1 122.23(11) . . ? C2 C1 C6 118.14(13) . . ? C6 C1 Ge1 119.40(11) . . ? C22 C21 Ge1 121.48(11) . . ? C26 C21 Ge1 120.25(11) . . ? C26 C21 C22 118.26(14) . . ? C2 C3 C4 120.04(14) . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C16 C15 Ge1 121.55(12) . . ? C20 C15 Ge1 119.83(11) . . ? C20 C15 C16 118.52(14) . . ? C15 C16 H16 119.8 . . ? C17 C16 C15 120.44(16) . . ? C17 C16 H16 119.8 . . ? C21 C22 H22 119.6 . . ? C23 C22 C21 120.76(14) . . ? C23 C22 H22 119.6 . . ? C9 C10 H10 119.5 . . ? C11 C10 C9 121.09(16) . . ? C11 C10 H10 119.5 . . ? C21 C26 H26 119.6 . . ? C25 C26 C21 120.87(15) . . ? C25 C26 H26 119.6 . . ? C22 C23 H23 120.0 . . ? C24 C23 C22 120.08(15) . . ? C24 C23 H23 120.0 . . ? C4 C5 H5 119.9 . . ? C6 C5 C4 120.28(14) . . ? C6 C5 H5 119.9 . . ? C23 C24 H24 120.0 . . ? C23 C24 C25 120.05(15) . . ? C25 C24 H24 120.0 . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C18 C19 C20 119.88(16) . . ? C1 C6 H6 119.6 . . ? C5 C6 C1 120.89(14) . . ? C5 C6 H6 119.6 . . ? C26 C25 H25 120.0 . . ? C24 C25 C26 119.97(16) . . ? C24 C25 H25 120.0 . . ? O1 C7 C4 119.99(15) . . ? O1 C7 C8 120.73(15) . . ? C8 C7 C4 119.27(14) . . ? C15 C20 H20 119.6 . . ? C19 C20 C15 120.86(15) . . ? C19 C20 H20 119.6 . . ? C16 C17 H17 119.8 . . ? C18 C17 C16 120.30(16) . . ? C18 C17 H17 119.8 . . ? C9 C14 H14 119.6 . . ? C9 C14 C13 120.89(16) . . ? C13 C14 H14 119.6 . . ? C10 C11 H11 119.8 . . ? C12 C11 C10 120.33(16) . . ? C12 C11 H11 119.8 . . ? C19 C18 H18 120.0 . . ? C17 C18 C19 119.98(15) . . ? C17 C18 H18 120.0 . . ? C11 C12 H12 120.3 . . ? C11 C12 C13 119.49(17) . . ? C13 C12 H12 120.3 . . ? C14 C13 H13 119.8 . . ? C12 C13 C14 120.40(17) . . ? C12 C13 H13 119.8 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ge1 C9 1.9496(15) . ? Ge1 C1 1.9520(14) . ? Ge1 C21 1.9451(15) . ? Ge1 C15 1.9464(15) . ? O1 C7 1.214(2) . ? C9 C10 1.394(2) . ? C9 C14 1.389(2) . ? C2 H2 0.9500 . ? C2 C1 1.391(2) . ? C2 C3 1.390(2) . ? C4 C3 1.391(2) . ? C4 C5 1.393(2) . ? C4 C7 1.500(2) . ? C1 C6 1.402(2) . ? C21 C22 1.400(2) . ? C21 C26 1.395(2) . ? C3 H3 0.9500 . ? C15 C16 1.396(2) . ? C15 C20 1.395(2) . ? C16 H16 0.9500 . ? C16 C17 1.394(2) . ? C22 H22 0.9500 . ? C22 C23 1.391(2) . ? C10 H10 0.9500 . ? C10 C11 1.389(2) . ? C26 H26 0.9500 . ? C26 C25 1.390(2) . ? C23 H23 0.9500 . ? C23 C24 1.379(2) . ? C5 H5 0.9500 . ? C5 C6 1.384(2) . ? C24 H24 0.9500 . ? C24 C25 1.387(2) . ? C19 H19 0.9500 . ? C19 C20 1.394(2) . ? C19 C18 1.384(2) . ? C6 H6 0.9500 . ? C25 H25 0.9500 . ? C7 C8 1.489(3) . ? C20 H20 0.9500 . ? C17 H17 0.9500 . ? C17 C18 1.382(3) . ? C14 H14 0.9500 . ? C14 C13 1.393(2) . ? C11 H11 0.9500 . ? C11 C12 1.375(3) . ? C18 H18 0.9500 . ? C12 H12 0.9500 . ? C12 C13 1.378(3) . ? C13 H13 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ge1 C9 C10 C11 -175.70(13) . . . . ? Ge1 C9 C14 C13 175.07(15) . . . . ? Ge1 C1 C6 C5 -172.90(12) . . . . ? Ge1 C21 C22 C23 179.11(11) . . . . ? Ge1 C21 C26 C25 -178.16(13) . . . . ? Ge1 C15 C16 C17 176.72(12) . . . . ? Ge1 C15 C20 C19 -175.54(13) . . . . ? C9 C10 C11 C12 0.5(3) . . . . ? C9 C14 C13 C12 0.7(3) . . . . ? C2 C1 C6 C5 1.7(2) . . . . ? C4 C5 C6 C1 1.5(2) . . . . ? C1 C2 C3 C4 1.2(2) . . . . ? C21 C22 C23 C24 -0.9(2) . . . . ? C21 C26 C25 C24 -1.0(3) . . . . ? C3 C2 C1 Ge1 171.41(11) . . . . ? C3 C2 C1 C6 -3.0(2) . . . . ? C3 C4 C5 C6 -3.4(2) . . . . ? C3 C4 C7 O1 -173.12(16) . . . . ? C3 C4 C7 C8 8.0(2) . . . . ? C15 C16 C17 C18 -1.0(3) . . . . ? C16 C15 C20 C19 0.9(2) . . . . ? C16 C17 C18 C19 0.4(3) . . . . ? C22 C21 C26 C25 0.5(2) . . . . ? C22 C23 C24 C25 0.4(3) . . . . ? C10 C9 C14 C13 -0.2(3) . . . . ? C10 C11 C12 C13 0.0(3) . . . . ? C26 C21 C22 C23 0.5(2) . . . . ? C23 C24 C25 C26 0.6(3) . . . . ? C5 C4 C3 C2 2.1(2) . . . . ? C5 C4 C7 O1 9.7(2) . . . . ? C5 C4 C7 C8 -169.13(17) . . . . ? C7 C4 C3 C2 -175.06(14) . . . . ? C7 C4 C5 C6 173.86(14) . . . . ? C20 C15 C16 C17 0.4(2) . . . . ? C20 C19 C18 C17 0.8(3) . . . . ? C14 C9 C10 C11 -0.4(2) . . . . ? C11 C12 C13 C14 -0.6(3) . . . . ? C18 C19 C20 C15 -1.5(3) . . . . ?