#------------------------------------------------------------------------------ #$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/06/46/4064677.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_4064677 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_paper_doi 10.1021/om200259n _journal_volume 30 _journal_year 2011 _chemical_formula_moiety 'C42 H28 Ge1 N2' _chemical_formula_sum 'C42 H28 Ge N2' _chemical_formula_weight 633.29 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 102.975(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.6922(6) _cell_length_b 18.3316(13) _cell_length_c 18.3392(13) _cell_measurement_reflns_used 0 _cell_measurement_temperature 293 _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 3175.2(4) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _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 'SHELXS 86 (Sheldrick, 1986)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device 'Bruker Kappa Apex2' _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 0.059 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 214206 _diffrn_reflns_theta_full 36.011 _diffrn_reflns_theta_max 36.746 _diffrn_reflns_theta_min 1.591 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.998 _exptl_absorpt_correction_T_max 0.7471 _exptl_absorpt_correction_T_min 0.6782 _exptl_absorpt_correction_type numerical _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rectangular _exptl_crystal_F_000 1304 _exptl_crystal_size_max 0.251 _exptl_crystal_size_mid 0.201 _exptl_crystal_size_min 0.198 _refine_diff_density_max 0.94 _refine_diff_density_min -0.73 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.8900 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 406 _refine_ls_number_reflns 15616 _refine_ls_number_restraints 534 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0307 _refine_ls_shift/su_max 0.0023527 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.00P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0784 _refine_ls_wR_factor_gt 0.0767 _refine_ls_wR_factor_ref 0.0784 _reflns_limit_h_max 15 _reflns_limit_h_min -16 _reflns_limit_k_max 30 _reflns_limit_k_min 0 _reflns_limit_l_max 30 _reflns_limit_l_min 0 _reflns_number_gt 11097 _reflns_number_total 15640 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.20 _oxford_diffrn_Wilson_scale 21.79 _oxford_refine_ls_r_factor_ref 0.0482 _oxford_refine_ls_scale 0.22246(6) _oxford_reflns_number_all 15616 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _cod_data_source_file om200259n_si_012.cif _cod_data_source_block 1 _cod_original_formula_sum 'C42 H28 Ge1 N2' _cod_database_code 4064677 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn Ge1 Ge 0.048670(10) 0.743086(5) 0.386729(5) 0.0149 1.0000 Uani . C2 C -0.04020(10) 0.78868(5) 0.29514(5) 0.0197 1.0000 Uani . C3 C 0.29170(9) 0.84706(5) 0.43519(5) 0.0190 1.0000 Uani . C4 C -0.17024(9) 0.84799(5) 0.16690(5) 0.0185 1.0000 Uani . C5 C 0.15872(9) 0.59835(5) 0.33657(5) 0.0180 1.0000 Uani . N6 N -0.28904(9) 0.88576(5) 0.16670(5) 0.0234 1.0000 Uani . C7 C -0.10059(10) 0.81560(5) 0.23726(5) 0.0200 1.0000 Uani . C8 C -0.11401(10) 0.83930(5) 0.10409(5) 0.0212 1.0000 Uani . C9 C -0.18505(10) 0.87073(6) 0.03750(5) 0.0238 1.0000 Uani . N10 N 0.11285(9) 0.47246(5) 0.32239(5) 0.0236 1.0000 Uani . C11 C -0.02765(9) 0.77946(5) 0.51182(5) 0.0152 1.0000 Uani . C12 C -0.35416(11) 0.91595(6) 0.10199(6) 0.0258 1.0000 Uani . C13 C -0.39975(11) 0.56989(6) 0.42182(6) 0.0296 1.0000 Uani . C14 C 0.31199(12) 0.92227(6) 0.44157(6) 0.0267 1.0000 Uani . C15 C -0.24183(11) 0.81568(6) 0.55456(7) 0.0306 1.0000 Uani . C16 C -0.33504(11) 0.59149(6) 0.49390(6) 0.0278 1.0000 Uani . C17 C -0.18865(9) 0.67757(5) 0.44534(5) 0.0178 1.0000 Uani . C18 C 0.19538(9) 0.52840(5) 0.31083(5) 0.0166 1.0000 Uani . C19 C 0.15493(9) 0.87612(5) 0.57153(5) 0.0166 1.0000 Uani . C20 C -0.35686(12) 0.60077(6) 0.36183(6) 0.0313 1.0000 Uani . C21 C 0.16797(9) 0.81065(5) 0.45327(5) 0.0165 1.0000 Uani . C22 C 0.30835(10) 0.52013(5) 0.27649(6) 0.0222 1.0000 Uani . C23 C 0.32673(13) 0.91327(7) 0.68185(6) 0.0340 1.0000 Uani . C24 C -0.03835(13) 0.77863(6) 0.64779(5) 0.0268 1.0000 Uani . C25 C 0.12148(13) 0.98634(6) 0.63727(7) 0.0331 1.0000 Uani . C26 C -0.30700(10) 0.90962(6) 0.03649(5) 0.0238 1.0000 Uani . C27 C 0.34164(11) 0.45123(6) 0.25604(6) 0.0259 1.0000 Uani . C28 C 0.12578(9) 0.65534(5) 0.35828(5) 0.0180 1.0000 Uani . C29 C 0.28220(10) 0.86461(6) 0.62313(6) 0.0240 1.0000 Uani . C30 C 0.10363(9) 0.82306(5) 0.51029(5) 0.0151 1.0000 Uani . C31 C -0.07416(9) 0.73169(5) 0.45526(5) 0.0164 1.0000 Uani . C32 C 0.24672(14) 0.97423(7) 0.68870(6) 0.0375 1.0000 Uani . C33 C 0.50180(11) 0.83825(7) 0.38491(6) 0.0337 1.0000 Uani . C34 C -0.11832(17) 0.78780(6) 0.70183(7) 0.0433 1.0000 Uani . C35 C -0.25274(10) 0.65385(6) 0.37339(6) 0.0254 1.0000 Uani . C36 C 0.51985(12) 0.91301(8) 0.39136(6) 0.0381 1.0000 Uani . C37 C 0.07437(11) 0.93733(5) 0.57954(6) 0.0237 1.0000 Uani . C38 C 0.25969(11) 0.39346(5) 0.26852(5) 0.0239 1.0000 Uani . C39 C 0.38738(10) 0.80571(6) 0.40617(5) 0.0245 1.0000 Uani . C40 C 0.42533(13) 0.95463(7) 0.41908(6) 0.0358 1.0000 Uani . C41 C 0.14531(12) 0.40716(5) 0.30042(6) 0.0261 1.0000 Uani . C42 C -0.10190(10) 0.79172(5) 0.57312(5) 0.0184 1.0000 Uani . C43 C -0.31848(14) 0.82430(7) 0.60896(9) 0.0453 1.0000 Uani . C44 C -0.25753(17) 0.80961(7) 0.68168(9) 0.0515 1.0000 Uani . C45 C -0.23073(10) 0.64482(6) 0.50560(6) 0.0231 1.0000 Uani . H81 H -0.0289 0.8127 0.1068 0.0247 1.0000 Uiso R H91 H -0.1503 0.8653 -0.0067 0.0275 1.0000 Uiso R H121 H -0.4375 0.9435 0.1010 0.0294 1.0000 Uiso R H131 H -0.4724 0.5341 0.4140 0.0340 1.0000 Uiso R H141 H 0.2479 0.9515 0.4612 0.0308 1.0000 Uiso R H151 H -0.2847 0.8257 0.5037 0.0343 1.0000 Uiso R H161 H -0.3624 0.5699 0.5356 0.0311 1.0000 Uiso R H201 H -0.3991 0.5854 0.3124 0.0351 1.0000 Uiso R H221 H 0.3614 0.5613 0.2673 0.0256 1.0000 Uiso R H231 H 0.4126 0.9046 0.7176 0.0373 1.0000 Uiso R H241 H 0.0578 0.7636 0.6618 0.0293 1.0000 Uiso R H251 H 0.0669 1.0285 0.6415 0.0360 1.0000 Uiso R H261 H -0.3577 0.9316 -0.0085 0.0281 1.0000 Uiso R H271 H 0.4197 0.4438 0.2335 0.0298 1.0000 Uiso R H291 H 0.3388 0.8234 0.6180 0.0277 1.0000 Uiso R H321 H 0.2779 1.0077 0.7286 0.0380 1.0000 Uiso R H331 H 0.5669 0.8093 0.3658 0.0377 1.0000 Uiso R H341 H -0.0762 0.7792 0.7531 0.0423 1.0000 Uiso R H351 H -0.2244 0.6748 0.3317 0.0290 1.0000 Uiso R H361 H 0.5979 0.9355 0.3769 0.0415 1.0000 Uiso R H371 H -0.0132 0.9454 0.5450 0.0276 1.0000 Uiso R H381 H 0.2810 0.3452 0.2558 0.0284 1.0000 Uiso R H391 H 0.3742 0.7545 0.4011 0.0277 1.0000 Uiso R H401 H 0.4375 1.0060 0.4228 0.0397 1.0000 Uiso R H411 H 0.0864 0.3673 0.3068 0.0296 1.0000 Uiso R H431 H -0.4137 0.8409 0.5955 0.0468 1.0000 Uiso R H441 H -0.3117 0.8142 0.7186 0.0477 1.0000 Uiso R H451 H -0.1872 0.6592 0.5552 0.0269 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 0.01742(4) 0.01651(5) 0.01153(4) -0.00228(3) 0.00493(3) -0.00380(3) C2 0.0232(4) 0.0198(4) 0.0171(4) -0.0020(3) 0.0067(3) -0.0037(3) C3 0.0209(4) 0.0223(4) 0.0138(4) -0.0012(3) 0.0041(3) -0.0074(3) C4 0.0208(4) 0.0189(4) 0.0157(4) -0.0014(3) 0.0040(3) -0.0027(3) C5 0.0180(4) 0.0218(4) 0.0137(4) 0.0009(3) 0.0024(3) -0.0041(3) N6 0.0242(4) 0.0283(4) 0.0189(4) -0.0005(3) 0.0074(3) 0.0036(3) C7 0.0223(4) 0.0201(4) 0.0187(4) -0.0022(3) 0.0068(3) -0.0041(3) C8 0.0209(4) 0.0255(5) 0.0178(4) -0.0014(3) 0.0057(3) 0.0030(3) C9 0.0258(5) 0.0305(5) 0.0160(4) -0.0020(4) 0.0065(3) 0.0023(4) N10 0.0296(4) 0.0199(4) 0.0241(4) -0.0007(3) 0.0124(3) -0.0056(3) C11 0.0158(4) 0.0174(4) 0.0127(3) 0.0002(3) 0.0037(3) -0.0004(3) C12 0.0244(5) 0.0311(5) 0.0225(5) -0.0003(4) 0.0065(4) 0.0075(4) C13 0.0241(5) 0.0299(5) 0.0354(6) -0.0046(4) 0.0081(4) -0.0129(4) C14 0.0350(5) 0.0250(5) 0.0206(4) -0.0022(4) 0.0071(4) -0.0127(4) C15 0.0253(5) 0.0298(5) 0.0406(6) -0.0065(5) 0.0156(4) -0.0007(4) C16 0.0271(5) 0.0287(5) 0.0289(5) 0.0023(4) 0.0092(4) -0.0098(4) C17 0.0168(4) 0.0194(4) 0.0180(4) -0.0024(3) 0.0060(3) -0.0029(3) C18 0.0186(4) 0.0170(4) 0.0133(4) -0.0001(3) 0.0017(3) -0.0017(3) C19 0.0212(4) 0.0166(4) 0.0131(4) -0.0013(3) 0.0059(3) -0.0034(3) C20 0.0283(5) 0.0399(6) 0.0257(5) -0.0104(4) 0.0063(4) -0.0157(4) C21 0.0181(4) 0.0166(4) 0.0150(4) -0.0020(3) 0.0044(3) -0.0028(3) C22 0.0176(4) 0.0206(4) 0.0293(5) 0.0014(4) 0.0075(4) -0.0020(3) C23 0.0387(6) 0.0419(6) 0.0180(5) -0.0031(4) -0.0008(4) -0.0201(5) C24 0.0450(6) 0.0204(4) 0.0165(4) -0.0025(3) 0.0101(4) -0.0102(4) C25 0.0479(7) 0.0226(5) 0.0371(6) -0.0125(4) 0.0273(5) -0.0109(4) C26 0.0255(5) 0.0280(5) 0.0170(4) -0.0004(4) 0.0031(4) 0.0034(4) C27 0.0231(4) 0.0261(5) 0.0307(5) 0.0014(4) 0.0108(4) 0.0049(4) C28 0.0196(4) 0.0223(4) 0.0123(4) -0.0001(3) 0.0040(3) -0.0050(3) C29 0.0239(4) 0.0259(5) 0.0201(4) 0.0009(4) 0.0006(4) -0.0056(4) C30 0.0171(4) 0.0149(4) 0.0127(3) -0.0004(3) 0.0021(3) -0.0008(3) C31 0.0167(4) 0.0191(4) 0.0142(4) -0.0011(3) 0.0051(3) -0.0027(3) C32 0.0563(7) 0.0393(6) 0.0225(5) -0.0161(5) 0.0210(5) -0.0287(6) C33 0.0229(5) 0.0546(8) 0.0255(5) -0.0011(5) 0.0094(4) -0.0106(5) C34 0.0884(11) 0.0265(6) 0.0227(5) -0.0079(4) 0.0289(6) -0.0224(6) C35 0.0235(4) 0.0341(5) 0.0202(4) -0.0059(4) 0.0079(4) -0.0115(4) C36 0.0317(6) 0.0577(8) 0.0252(5) 0.0028(5) 0.0069(4) -0.0260(5) C37 0.0290(5) 0.0192(4) 0.0253(5) -0.0034(4) 0.0109(4) -0.0014(4) C38 0.0311(5) 0.0186(4) 0.0219(5) -0.0007(3) 0.0062(4) 0.0023(4) C39 0.0222(4) 0.0320(5) 0.0204(4) -0.0014(4) 0.0073(4) -0.0062(4) C40 0.0463(7) 0.0360(6) 0.0242(5) -0.0001(4) 0.0060(5) -0.0263(5) C41 0.0350(5) 0.0194(4) 0.0266(5) -0.0007(4) 0.0128(4) -0.0070(4) C42 0.0230(4) 0.0176(4) 0.0167(4) -0.0032(3) 0.0090(3) -0.0042(3) C43 0.0432(7) 0.0345(7) 0.0713(10) -0.0167(6) 0.0407(7) -0.0070(5) C44 0.0786(10) 0.0324(6) 0.0645(9) -0.0224(6) 0.0603(8) -0.0226(6) C45 0.0243(4) 0.0257(5) 0.0197(4) -0.0002(4) 0.0057(3) -0.0069(4) 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' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 '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 C21 111.39(4) yes C2 Ge1 C28 104.97(4) yes C21 Ge1 C28 120.08(4) yes C2 Ge1 C31 113.60(4) yes C21 Ge1 C31 91.57(4) yes C28 Ge1 C31 115.28(4) yes Ge1 C2 C7 177.44(8) yes C14 C3 C21 122.38(9) yes C14 C3 C39 118.49(9) yes C21 C3 C39 119.00(8) yes N6 C4 C7 116.32(8) yes N6 C4 C8 123.54(9) yes C7 C4 C8 120.15(8) yes C18 C5 C28 178.45(9) yes C4 N6 C12 116.80(8) yes C4 C7 C2 178.63(10) yes C4 C8 C9 118.23(9) yes C4 C8 H81 120.9 no C9 C8 H81 120.8 no C8 C9 C26 118.85(9) yes C8 C9 H91 120.4 no C26 C9 H91 120.7 no C18 N10 C41 116.79(8) yes C30 C11 C31 117.73(7) yes C30 C11 C42 119.29(7) yes C31 C11 C42 122.96(8) yes N6 C12 C26 123.77(9) yes N6 C12 H121 118.0 no C26 C12 H121 118.3 no C16 C13 C20 119.29(9) yes C16 C13 H131 120.2 no C20 C13 H131 120.5 no C3 C14 C40 120.21(11) yes C3 C14 H141 119.9 no C40 C14 H141 119.9 no C42 C15 C43 120.79(12) yes C42 C15 H151 119.2 no C43 C15 H151 120.0 no C13 C16 C45 120.40(10) yes C13 C16 H161 120.0 no C45 C16 H161 119.6 no C31 C17 C35 119.40(8) yes C31 C17 C45 122.62(8) yes C35 C17 C45 117.85(8) yes C5 C18 N10 115.35(8) yes C5 C18 C22 121.62(8) yes N10 C18 C22 123.03(9) yes C29 C19 C30 120.67(8) yes C29 C19 C37 118.85(9) yes C30 C19 C37 120.46(8) yes C13 C20 C35 120.38(10) yes C13 C20 H201 119.7 no C35 C20 H201 119.9 no C3 C21 Ge1 123.40(6) yes C3 C21 C30 129.64(8) yes Ge1 C21 C30 106.38(6) yes C18 C22 C27 118.73(9) yes C18 C22 H221 120.5 no C27 C22 H221 120.8 no C29 C23 C32 120.42(10) yes C29 C23 H231 119.9 no C32 C23 H231 119.7 no C34 C24 C42 118.93(12) yes C34 C24 H241 120.6 no C42 C24 H241 120.5 no C32 C25 C37 120.48(11) yes C32 C25 H251 119.8 no C37 C25 H251 119.8 no C12 C26 C9 118.81(9) yes C12 C26 H261 120.8 no C9 C26 H261 120.4 no C22 C27 C38 118.85(9) yes C22 C27 H271 120.5 no C38 C27 H271 120.6 no Ge1 C28 C5 172.54(8) yes C19 C29 C23 120.19(10) yes C19 C29 H291 119.8 no C23 C29 H291 120.0 no C11 C30 C19 118.28(7) yes C11 C30 C21 117.58(7) yes C19 C30 C21 124.14(8) yes C17 C31 Ge1 123.55(6) yes C17 C31 C11 130.05(8) yes Ge1 C31 C11 106.33(6) yes C23 C32 C25 119.62(10) yes C23 C32 H321 120.3 no C25 C32 H321 120.1 no C36 C33 C39 119.65(11) yes C36 C33 H331 120.3 no C39 C33 H331 120.1 no C24 C34 C44 120.70(12) yes C24 C34 H341 119.8 no C44 C34 H341 119.5 no C17 C35 C20 121.22(10) yes C17 C35 H351 119.2 no C20 C35 H351 119.6 no C33 C36 C40 119.97(10) yes C33 C36 H361 120.0 no C40 C36 H361 120.0 no C19 C37 C25 120.42(10) yes C19 C37 H371 119.5 no C25 C37 H371 120.0 no C27 C38 C41 118.51(9) yes C27 C38 H381 120.8 no C41 C38 H381 120.7 no C3 C39 C33 121.02(10) yes C3 C39 H391 119.3 no C33 C39 H391 119.7 no C14 C40 C36 120.64(11) yes C14 C40 H401 119.7 no C36 C40 H401 119.7 no C38 C41 N10 124.00(9) yes C38 C41 H411 118.1 no N10 C41 H411 117.9 no C11 C42 C15 118.32(9) yes C11 C42 C24 122.54(9) yes C15 C42 C24 119.12(9) yes C15 C43 C44 120.05(13) yes C15 C43 H431 119.9 no C44 C43 H431 120.1 no C34 C44 C43 120.35(11) yes C34 C44 H441 120.0 no C43 C44 H441 119.7 no C17 C45 C16 120.82(9) yes C17 C45 H451 119.5 no C16 C45 H451 119.7 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ge1 C2 1.9005(10) yes Ge1 C21 1.9305(8) yes Ge1 C28 1.8956(10) yes Ge1 C31 1.9267(9) yes C2 C7 1.1975(13) yes C3 C14 1.3939(13) yes C3 C21 1.4738(12) yes C3 C39 1.3925(14) yes C4 N6 1.3429(12) yes C4 C7 1.4429(13) yes C4 C8 1.3897(13) yes C5 C18 1.4382(13) yes C5 C28 1.1871(13) yes N6 C12 1.3328(13) yes C8 C9 1.3857(13) yes C8 H81 0.950 no C9 C26 1.3768(13) yes C9 H91 0.950 no N10 C18 1.3464(12) yes N10 C41 1.3233(13) yes C11 C30 1.5081(12) yes C11 C31 1.3550(12) yes C11 C42 1.4818(12) yes C12 C26 1.3828(14) yes C12 H121 0.950 no C13 C16 1.3875(15) yes C13 C20 1.3817(16) yes C13 H131 0.950 no C14 C40 1.3900(14) yes C14 H141 0.950 no C15 C42 1.3931(14) yes C15 C43 1.3802(16) yes C15 H151 0.950 no C16 C45 1.3879(13) yes C16 H161 0.950 no C17 C31 1.4691(12) yes C17 C35 1.3957(13) yes C17 C45 1.3967(13) yes C18 C22 1.3886(13) yes C19 C29 1.3919(13) yes C19 C30 1.4847(12) yes C19 C37 1.3935(13) yes C20 C35 1.3835(14) yes C20 H201 0.950 no C21 C30 1.3516(12) yes C22 C27 1.3764(14) yes C22 H221 0.950 no C23 C29 1.3903(15) yes C23 C32 1.3820(18) yes C23 H231 0.950 no C24 C34 1.3986(16) yes C24 C42 1.3905(14) yes C24 H241 0.950 no C25 C32 1.3777(18) yes C25 C37 1.3854(14) yes C25 H251 0.950 no C26 H261 0.950 no C27 C38 1.3734(14) yes C27 H271 0.950 no C29 H291 0.950 no C32 H321 0.950 no C33 C36 1.3834(18) yes C33 C39 1.3899(14) yes C33 H331 0.950 no C34 C44 1.376(2) yes C34 H341 0.950 no C35 H351 0.950 no C36 C40 1.3744(19) yes C36 H361 0.950 no C37 H371 0.950 no C38 C41 1.3875(14) yes C38 H381 0.950 no C39 H391 0.950 no C40 H401 0.950 no C41 H411 0.950 no C43 C44 1.359(2) yes C43 H431 0.950 no C44 H441 0.950 no C45 H451 0.950 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C12 H121 N10 3_455 142 0.95 2.49 3.2930(15) yes