#------------------------------------------------------------------------------ #$Date: 2023-11-02 01:35:29 +0200 (Thu, 02 Nov 2023) $ #$Revision: 287226 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247618.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_7247618 loop_ _publ_author_name 'Baig, K. Mohamed Yusuf' 'Kole, Goutam Kumar' _publ_section_title ; Silver(i) coordination polymers of trans-5-styrylpyrimidine -- from structural diversity to solid-state reactivity under sunlight ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00756A _journal_year 2023 _chemical_formula_sum 'C12 H12 Ag B F4 N2 O' _chemical_formula_weight 394.92 _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 mixed _atom_sites_solution_primary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-06-23 deposited with the CCDC. 2023-10-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.150(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.7806(15) _cell_length_b 18.880(5) _cell_length_c 9.480(3) _cell_measurement_reflns_used 9416 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 27.08 _cell_measurement_theta_min 2.42 _cell_volume 1384.6(6) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_unetI/netI 0.0225 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 27457 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.368 _diffrn_reflns_theta_min 2.157 _exptl_absorpt_coefficient_mu 1.499 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6170 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SadAbs 2016/2 (Bruker AXS)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.894 _exptl_crystal_description block _exptl_crystal_F_000 776 _exptl_crystal_size_max 0.270 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.110 _refine_diff_density_max 0.764 _refine_diff_density_min -0.512 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 198 _refine_ls_number_reflns 2835 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0402 _refine_ls_R_factor_gt 0.0333 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+1.7068P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0926 _refine_ls_wR_factor_ref 0.0958 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2493 _reflns_number_total 2835 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00756a2.cif _cod_data_source_block YB84K_0m_a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7247618 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.688 _shelx_estimated_absorpt_t_max 0.852 _shelx_res_file ; TITL YB84K_0m_a.res in P2(1)/n YB84K_0m_a.res created by SHELXL-2018/3 at 13:32:20 on 04-Jan-2023 REM Old TITL Integration of YB84K REM SHELXT solution in P2(1)/n: R1 0.241, Rweak 0.012, Alpha 0.044 REM 0.986 for 100 systematic absences, Orientation as input REM Formula found by SHELXT: C16 Ag B N2 O CELL 0.71073 7.7806 18.8801 9.4804 90.000 96.150 90.000 ZERR 4.000 0.0015 0.0045 0.0027 0.000 0.014 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H AG B F N O UNIT 48 48 4 4 16 8 4 SIZE 0.110 0.160 0.270 L.S. 10 TEMP 22.0 ACTA SHEL 999. 0.8 BOND $H LIST 4 FMAP 2 PLAN 20 WGHT 0.046700 1.706800 FVAR 0.30675 AG1 3 0.713688 0.296700 0.890107 11.00000 0.06789 0.04866 = 0.05266 0.00790 -0.02646 0.00754 F1 5 0.839303 0.619705 0.856974 11.00000 0.11087 0.17592 = 0.12101 0.00367 0.01192 -0.06416 B1 4 0.720159 0.578199 0.910359 11.00000 0.07749 0.04472 = 0.05992 -0.01238 0.00773 -0.00590 DFIX 0.9584 0.001 O1 H1w O1 H2w DFIX 1.515 0.001 H1w H2w O1 7 0.766007 0.384062 1.081009 11.00000 0.12117 0.06053 = 0.07931 -0.01459 0.00031 -0.00169 H1W 2 0.852715 0.416089 1.054791 11.00000 0.16020 H2W 2 0.665255 0.412978 1.084140 11.00000 0.14815 N1 6 0.511278 0.328758 0.721772 11.00000 0.03757 0.03162 = 0.03223 0.00127 -0.00446 0.00123 C1 1 0.445135 0.280281 0.630185 11.00000 0.03819 0.02926 = 0.03682 0.00182 -0.00500 0.00197 AFIX 43 H1 2 0.478062 0.233447 0.647284 11.00000 -1.20000 AFIX 0 N2 6 0.335406 0.293507 0.515846 11.00000 0.03976 0.03217 = 0.03488 -0.00236 -0.00536 -0.00064 F2 5 0.588021 0.573566 0.806335 11.00000 0.11909 0.22569 = 0.11296 -0.05597 -0.00322 -0.06242 C2 1 0.288906 0.361215 0.491220 11.00000 0.03891 0.03323 = 0.03549 0.00498 -0.00809 0.00077 AFIX 43 H2 2 0.213447 0.371838 0.411208 11.00000 -1.20000 AFIX 0 C3 1 0.349350 0.415888 0.580804 11.00000 0.03198 0.03093 = 0.03362 0.00335 0.00294 0.00058 F3 5 0.779379 0.515600 0.932278 11.00000 0.31615 0.09362 = 0.29344 0.05462 0.07490 0.09197 C5 1 0.300494 0.490519 0.558861 11.00000 0.03893 0.02955 = 0.04171 0.00145 -0.00118 -0.00028 AFIX 43 H5 2 0.345839 0.523222 0.626192 11.00000 -1.20000 AFIX 0 C4 1 0.462967 0.396178 0.697030 11.00000 0.03731 0.03019 = 0.03228 -0.00062 -0.00119 -0.00180 AFIX 43 H4 2 0.507247 0.431022 0.760103 11.00000 -1.20000 AFIX 0 F4 5 0.665845 0.610057 1.021033 11.00000 0.20596 0.13521 = 0.08358 -0.03561 0.05370 -0.00890 C6 1 0.195827 0.514471 0.449244 11.00000 0.03972 0.03096 = 0.04102 0.00243 0.00047 -0.00056 AFIX 43 H6 2 0.150356 0.480986 0.383607 11.00000 -1.20000 AFIX 0 C7 1 0.144736 0.588360 0.421265 11.00000 0.03513 0.03197 = 0.04440 0.00591 0.00640 0.00130 C9 1 0.001695 0.673646 0.257336 11.00000 0.04484 0.04799 = 0.05905 0.01996 0.00323 0.00811 AFIX 43 H9 2 -0.062706 0.683294 0.171098 11.00000 -1.20000 AFIX 0 C8 1 0.050598 0.604661 0.291768 11.00000 0.04013 0.03971 = 0.04850 0.00519 0.00193 0.00005 AFIX 43 H8 2 0.020042 0.568525 0.227255 11.00000 -1.20000 AFIX 0 C10 1 0.048653 0.728220 0.351241 11.00000 0.05127 0.03383 = 0.07788 0.01558 0.01405 0.00899 AFIX 43 H10 2 0.018873 0.774715 0.327207 11.00000 -1.20000 AFIX 0 C11 1 0.140157 0.713135 0.481049 11.00000 0.05554 0.03499 = 0.06714 -0.00439 0.01158 0.00104 AFIX 43 H11 2 0.170109 0.749603 0.544930 11.00000 -1.20000 AFIX 0 C12 1 0.187625 0.643990 0.516707 11.00000 0.04717 0.04118 = 0.04653 0.00308 0.00394 0.00222 AFIX 43 H12 2 0.248339 0.634477 0.604567 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM YB84K_0m_a.res in P2(1)/n REM wR2 = 0.095807, GooF = S = 1.06041, Restrained GooF = 1.05981 for all data REM R1 = 0.033305 for 2493 Fo > 4sig(Fo) and 0.040204 for all 2835 data REM 198 parameters refined using 3 restraints END WGHT 0.0467 1.7068 REM Highest difference peak 0.764, deepest hole -0.512, 1-sigma level 0.086 Q1 1 0.7436 0.5387 1.0587 11.00000 0.05 0.76 Q2 1 0.7434 0.5037 0.9030 11.00000 0.05 0.59 Q3 1 0.8767 0.5528 0.8856 11.00000 0.05 0.56 Q4 1 0.5709 0.5869 0.7868 11.00000 0.05 0.52 Q5 1 0.8003 0.6342 0.9706 11.00000 0.05 0.48 Q6 1 0.7386 0.3348 0.8799 11.00000 0.05 0.43 Q7 1 0.6531 0.2882 0.9456 11.00000 0.05 0.43 Q8 1 0.6769 0.5386 0.8273 11.00000 0.05 0.33 Q9 1 0.5929 0.5186 0.9819 11.00000 0.05 0.31 Q10 1 0.5423 0.6082 0.9334 11.00000 0.05 0.30 Q11 1 0.7124 0.4014 0.9991 11.00000 0.05 0.30 Q12 1 0.6843 0.3897 1.0182 11.00000 0.05 0.30 Q13 1 0.7349 0.2719 0.8298 11.00000 0.05 0.29 Q14 1 0.5713 0.5366 0.9068 11.00000 0.05 0.28 Q15 1 0.3980 0.4051 0.6379 11.00000 0.05 0.26 Q16 1 0.0221 0.6442 0.2845 11.00000 0.05 0.26 Q17 1 0.0510 0.7139 0.4341 11.00000 0.05 0.24 Q18 1 0.2890 0.4991 0.4821 11.00000 0.05 0.24 Q19 1 0.8627 0.3866 1.0334 11.00000 0.05 0.23 Q20 1 0.3172 0.4392 0.5841 11.00000 0.05 0.23 ; _shelx_res_checksum 43643 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 Ag1 Ag 0.71369(4) 0.29670(2) 0.89011(3) 0.05878(14) Uani 1 1 d . . . . . F1 F 0.8393(5) 0.6197(2) 0.8570(4) 0.1360(15) Uani 1 1 d . . . . . B1 B 0.7202(6) 0.5782(2) 0.9104(5) 0.0607(11) Uani 1 1 d . . . . . O1 O 0.7660(6) 0.38406(18) 1.0810(4) 0.0878(10) Uani 1 1 d D . . . . H1W H 0.853(3) 0.4161(14) 1.055(6) 0.16(3) Uiso 1 1 d D . . . . H2W H 0.665(2) 0.4130(13) 1.084(6) 0.15(3) Uiso 1 1 d D . . . . N1 N 0.5113(3) 0.32876(12) 0.7218(2) 0.0344(5) Uani 1 1 d . . . . . C1 C 0.4451(4) 0.28028(15) 0.6302(3) 0.0354(6) Uani 1 1 d . . . . . H1 H 0.478062 0.233447 0.647284 0.042 Uiso 1 1 calc R U . . . N2 N 0.3354(3) 0.29351(12) 0.5158(3) 0.0363(5) Uani 1 1 d . . . . . F2 F 0.5880(5) 0.5736(3) 0.8063(4) 0.1537(18) Uani 1 1 d . . . . . C2 C 0.2889(4) 0.36122(15) 0.4912(3) 0.0368(6) Uani 1 1 d . . . . . H2 H 0.213447 0.371838 0.411208 0.044 Uiso 1 1 calc R U . . . C3 C 0.3494(3) 0.41589(14) 0.5808(3) 0.0322(5) Uani 1 1 d . . . . . F3 F 0.7794(10) 0.5156(3) 0.9323(9) 0.231(3) Uani 1 1 d . . . . . C5 C 0.3005(4) 0.49052(15) 0.5589(3) 0.0371(6) Uani 1 1 d . . . . . H5 H 0.345839 0.523222 0.626192 0.045 Uiso 1 1 calc R U . . . C4 C 0.4630(3) 0.39618(14) 0.6970(3) 0.0336(5) Uani 1 1 d . . . . . H4 H 0.507247 0.431022 0.760103 0.040 Uiso 1 1 calc R U . . . F4 F 0.6658(7) 0.6101(2) 1.0210(4) 0.1388(15) Uani 1 1 d . . . . . C6 C 0.1958(4) 0.51447(15) 0.4492(3) 0.0375(6) Uani 1 1 d . . . . . H6 H 0.150356 0.480986 0.383607 0.045 Uiso 1 1 calc R U . . . C7 C 0.1447(4) 0.58836(15) 0.4213(3) 0.0370(6) Uani 1 1 d . . . . . C9 C 0.0017(4) 0.67365(19) 0.2573(4) 0.0508(8) Uani 1 1 d . . . . . H9 H -0.062706 0.683294 0.171098 0.061 Uiso 1 1 calc R U . . . C8 C 0.0506(4) 0.60466(17) 0.2918(4) 0.0430(7) Uani 1 1 d . . . . . H8 H 0.020042 0.568525 0.227255 0.052 Uiso 1 1 calc R U . . . C10 C 0.0487(4) 0.72822(18) 0.3512(4) 0.0538(9) Uani 1 1 d . . . . . H10 H 0.018873 0.774715 0.327207 0.065 Uiso 1 1 calc R U . . . C11 C 0.1402(5) 0.71314(17) 0.4810(4) 0.0522(8) Uani 1 1 d . . . . . H11 H 0.170109 0.749603 0.544930 0.063 Uiso 1 1 calc R U . . . C12 C 0.1876(4) 0.64399(17) 0.5167(4) 0.0450(7) Uani 1 1 d . . . . . H12 H 0.248339 0.634477 0.604567 0.054 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 Ag1 0.0679(2) 0.04866(19) 0.0527(2) 0.00790(11) -0.02646(14) 0.00754(11) F1 0.111(3) 0.176(4) 0.121(3) 0.004(3) 0.012(2) -0.064(3) B1 0.077(3) 0.045(2) 0.060(3) -0.0124(19) 0.008(2) -0.0059(19) O1 0.121(3) 0.0605(19) 0.079(2) -0.0146(16) 0.000(2) -0.002(2) N1 0.0376(11) 0.0316(12) 0.0322(11) 0.0013(9) -0.0045(9) 0.0012(9) C1 0.0382(13) 0.0293(13) 0.0368(14) 0.0018(11) -0.0050(11) 0.0020(10) N2 0.0398(12) 0.0322(12) 0.0349(12) -0.0024(9) -0.0054(10) -0.0006(9) F2 0.119(3) 0.226(5) 0.113(3) -0.056(3) -0.003(2) -0.062(3) C2 0.0389(13) 0.0332(14) 0.0355(14) 0.0050(11) -0.0081(11) 0.0008(11) C3 0.0320(12) 0.0309(13) 0.0336(13) 0.0034(11) 0.0029(10) 0.0006(10) F3 0.316(8) 0.094(3) 0.293(8) 0.055(4) 0.075(7) 0.092(4) C5 0.0389(14) 0.0295(14) 0.0417(15) 0.0014(12) -0.0012(11) -0.0003(11) C4 0.0373(13) 0.0302(13) 0.0323(13) -0.0006(10) -0.0012(10) -0.0018(10) F4 0.206(4) 0.135(3) 0.084(2) -0.036(2) 0.054(3) -0.009(3) C6 0.0397(14) 0.0310(14) 0.0410(15) 0.0024(12) 0.0005(11) -0.0006(11) C7 0.0351(13) 0.0320(14) 0.0444(15) 0.0059(12) 0.0064(11) 0.0013(10) C9 0.0448(16) 0.0480(19) 0.059(2) 0.0200(16) 0.0032(14) 0.0081(14) C8 0.0401(14) 0.0397(16) 0.0485(17) 0.0052(13) 0.0019(12) 0.0001(12) C10 0.0513(18) 0.0338(15) 0.078(2) 0.0156(16) 0.0141(17) 0.0090(13) C11 0.0555(19) 0.0350(17) 0.067(2) -0.0044(15) 0.0116(17) 0.0010(13) C12 0.0472(16) 0.0412(17) 0.0465(17) 0.0031(13) 0.0039(13) 0.0022(13) 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 N1 Ag1 N2 145.72(9) . 4_666 ? N1 Ag1 O1 113.54(11) . . ? N2 Ag1 O1 95.27(11) 4_666 . ? F3 B1 F4 115.7(6) . . ? F3 B1 F2 107.0(5) . . ? F4 B1 F2 109.1(5) . . ? F3 B1 F1 110.3(5) . . ? F4 B1 F1 108.9(4) . . ? F2 B1 F1 105.3(4) . . ? Ag1 O1 H1W 107(3) . . ? Ag1 O1 H2W 110(3) . . ? H1W O1 H2W 104.45(15) . . ? C1 N1 C4 117.3(2) . . ? C1 N1 Ag1 118.78(18) . . ? C4 N1 Ag1 123.55(18) . . ? N1 C1 N2 125.0(3) . . ? N1 C1 H1 117.5 . . ? N2 C1 H1 117.5 . . ? C1 N2 C2 117.3(2) . . ? C1 N2 Ag1 119.41(18) . 4_565 ? C2 N2 Ag1 122.89(19) . 4_565 ? N2 C2 C3 122.4(2) . . ? N2 C2 H2 118.8 . . ? C3 C2 H2 118.8 . . ? C2 C3 C4 115.6(2) . . ? C2 C3 C5 124.2(2) . . ? C4 C3 C5 120.2(2) . . ? C6 C5 C3 124.4(3) . . ? C6 C5 H5 117.8 . . ? C3 C5 H5 117.8 . . ? N1 C4 C3 122.4(2) . . ? N1 C4 H4 118.8 . . ? C3 C4 H4 118.8 . . ? C5 C6 C7 126.6(3) . . ? C5 C6 H6 116.7 . . ? C7 C6 H6 116.7 . . ? C8 C7 C12 117.9(3) . . ? C8 C7 C6 118.4(3) . . ? C12 C7 C6 123.7(3) . . ? C10 C9 C8 120.1(3) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C8 C7 121.3(3) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C11 C10 C9 119.6(3) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C10 C11 C12 120.5(3) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C11 C12 C7 120.5(3) . . ? C11 C12 H12 119.7 . . ? C7 C12 H12 119.7 . . ? 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 Ag1 N1 2.203(2) . ? Ag1 N2 2.231(2) 4_666 ? Ag1 O1 2.450(3) . ? F1 B1 1.353(6) . ? B1 F3 1.277(6) . ? B1 F4 1.318(5) . ? B1 F2 1.349(6) . ? O1 H1W 0.9584(11) . ? O1 H2W 0.9583(11) . ? N1 C1 1.327(4) . ? N1 C4 1.341(4) . ? C1 N2 1.330(4) . ? C1 H1 0.9300 . ? N2 C2 1.342(3) . ? C2 C3 1.387(4) . ? C2 H2 0.9300 . ? C3 C4 1.388(4) . ? C3 C5 1.468(4) . ? C5 C6 1.329(4) . ? C5 H5 0.9300 . ? C4 H4 0.9300 . ? C6 C7 1.467(4) . ? C6 H6 0.9300 . ? C7 C8 1.395(4) . ? C7 C12 1.403(4) . ? C9 C10 1.385(6) . ? C9 C8 1.386(4) . ? C9 H9 0.9300 . ? C8 H8 0.9300 . ? C10 C11 1.384(5) . ? C10 H10 0.9300 . ? C11 C12 1.389(4) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ?