#------------------------------------------------------------------------------ #$Date: 2023-07-05 01:58:48 +0300 (Wed, 05 Jul 2023) $ #$Revision: 284786 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713364.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_7713364 loop_ _publ_author_name 'Xu, Lei' 'Wang, Yi-Ming' 'Feng, Zi-Heng' 'Qian, Yin' 'Gao, Yan' 'Tian, Zheng-Fang' 'Ren, Xiao-Ming' _publ_section_title ; Thermochromism of rapid responses to temperature changes versus mechanochromism in a Ni-dithiolene complex salt. ; _journal_issue 26 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 8918 _journal_page_last 8926 _journal_paper_doi 10.1039/d3dt01401k _journal_volume 52 _journal_year 2023 _chemical_formula_sum 'C32 H38 N6 Ni S4' _chemical_formula_weight 693.63 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2023-03-09 deposited with the CCDC. 2023-06-05 downloaded from the CCDC. ; _cell_angle_alpha 91.382(3) _cell_angle_beta 92.267(3) _cell_angle_gamma 107.566(3) _cell_formula_units_Z 1 _cell_length_a 7.3761(7) _cell_length_b 8.4798(7) _cell_length_c 14.8502(14) _cell_measurement_reflns_used 3418 _cell_measurement_temperature 303(2) _cell_measurement_theta_max 23.4432 _cell_measurement_theta_min 2.5212 _cell_volume 884.21(14) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 303(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _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 0.0665 _diffrn_reflns_av_unetI/netI 0.0765 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 11624 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.247 _diffrn_reflns_theta_min 2.521 _exptl_absorpt_coefficient_mu 0.815 _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.303 _exptl_crystal_description plate _exptl_crystal_F_000 364 _refine_diff_density_max 0.539 _refine_diff_density_min -0.393 _refine_diff_density_rms 0.055 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 196 _refine_ls_number_reflns 3186 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.1155 _refine_ls_R_factor_gt 0.0593 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1414 _refine_ls_wR_factor_ref 0.1553 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1945 _reflns_number_total 3186 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3dt01401k4.cif _cod_data_source_block HV_30C_a _cod_database_code 7713364 _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_res_file ; HV_30C_a.res created by SHELXL-2014/7 TITL HV_30C_a.res in P-1 CELL 0.71073 7.3761 8.4798 14.8502 91.382 92.267 107.566 ZERR 1.00 0.0007 0.0007 0.0014 0.003 0.003 0.003 LATT 1 SFAC C H N S Ni UNIT 32 38 6 4 1 REM REM E:\ZKDLB\HV_30C\work\autostructure_private\HV_30C_a.hkl REM L.S. 40 ACTA BOND $H FMAP 2 PLAN -1 TEMP 30.000 omit 0 50.5 omit 0 0 1 omit 3 -5 1 omit -3 6 0 simu 0.02 C10 C11 delu 0.02 C10 C11 WGHT 0.083500 FVAR 0.60963 NI1 5 0.000000 0.000000 1.000000 10.50000 0.05548 0.05963 = 0.07606 -0.00299 0.00153 0.03159 S1 4 0.221196 0.004445 0.907343 11.00000 0.07115 0.07994 = 0.09268 0.00357 0.01379 0.04687 S2 4 -0.057626 0.210087 0.938909 11.00000 0.07082 0.07312 = 0.09251 0.01199 0.01709 0.04404 N1 3 0.497977 0.255037 0.731264 11.00000 0.11293 0.15894 = 0.12631 0.00182 0.05208 0.04784 N2 3 0.126709 0.529009 0.773388 11.00000 0.09557 0.09192 = 0.10567 0.02016 0.02281 0.04270 N3 3 0.303863 0.241736 0.175361 11.00000 0.05952 0.08153 = 0.07107 -0.00070 -0.00242 0.02275 C1 1 0.378674 0.219931 0.780500 11.00000 0.07567 0.09501 = 0.08872 -0.00786 0.00457 0.04037 C2 1 0.235020 0.176851 0.845512 11.00000 0.05586 0.07404 = 0.06882 -0.00689 0.00167 0.02532 C3 1 0.112512 0.266661 0.858759 11.00000 0.05980 0.06500 = 0.06877 -0.00006 0.00010 0.02524 C4 1 0.120982 0.411356 0.809776 11.00000 0.06741 0.07415 = 0.07628 -0.00142 0.00530 0.03489 C5 1 0.438993 0.211267 0.127179 11.00000 0.07556 0.07357 = 0.08759 0.00124 0.00525 0.04053 AFIX 43 H5A 2 0.481233 0.121178 0.140334 11.00000 -1.20000 AFIX 0 C6 1 0.516183 0.310455 0.058821 11.00000 0.07015 0.07839 = 0.07656 0.00048 0.01059 0.03683 AFIX 43 H6A 2 0.610479 0.286698 0.026243 11.00000 -1.20000 AFIX 0 C7 1 0.457926 0.444540 0.036986 11.00000 0.05447 0.06819 = 0.07096 -0.00830 -0.00936 0.03392 C8 1 0.314177 0.471204 0.087140 11.00000 0.08353 0.08977 = 0.09668 0.01891 0.02114 0.05691 AFIX 43 H8A 2 0.267486 0.559073 0.074618 11.00000 -1.20000 AFIX 0 C9 1 0.241606 0.368259 0.154803 11.00000 0.07976 0.09834 = 0.09724 0.00638 0.01649 0.04826 AFIX 43 H9A 2 0.145110 0.387510 0.187646 11.00000 -1.20000 AFIX 0 C10 1 0.221535 0.135144 0.249814 11.00000 0.07434 0.09883 = 0.08189 0.01199 0.00408 0.01716 AFIX 23 H10A 2 0.243201 0.028573 0.241469 11.00000 -1.20000 H10B 2 0.085098 0.116729 0.248345 11.00000 -1.20000 AFIX 0 C11 1 0.307933 0.211830 0.340911 11.00000 0.12891 0.15302 = 0.09629 0.02953 0.02653 0.02085 AFIX 23 H11A 2 0.308703 0.326419 0.344112 11.00000 -1.20000 H11B 2 0.228568 0.154239 0.387743 11.00000 -1.20000 AFIX 0 C12 1 0.505385 0.205328 0.358533 11.00000 0.08780 0.23872 = 0.10420 0.04036 0.00254 -0.01046 AFIX 23 H12A 2 0.586341 0.274073 0.315596 11.00000 -1.20000 H12B 2 0.506005 0.092468 0.346812 11.00000 -1.20000 AFIX 0 C13 1 0.592056 0.259320 0.451256 11.00000 0.12852 0.16065 = 0.13709 0.03598 0.00037 0.01677 AFIX 23 H13A 2 0.504750 0.200463 0.495018 11.00000 -1.20000 H13B 2 0.608249 0.376492 0.460519 11.00000 -1.20000 AFIX 0 C14 1 0.780856 0.229914 0.468268 11.00000 0.11540 0.16322 = 0.11046 -0.00872 -0.01166 -0.01000 AFIX 23 H14A 2 0.765072 0.113805 0.455104 11.00000 -1.20000 H14B 2 0.868897 0.293342 0.426092 11.00000 -1.20000 AFIX 0 C15 1 0.867182 0.272000 0.558954 11.00000 0.13724 0.16947 = 0.11846 0.00056 0.01291 0.04317 AFIX 23 H15A 2 0.887902 0.388884 0.572137 11.00000 -1.20000 H15B 2 0.779806 0.210197 0.601869 11.00000 -1.20000 AFIX 0 C16 1 1.045224 0.236822 0.570330 11.00000 0.15405 0.19158 = 0.14837 -0.02865 -0.00653 0.07609 AFIX 33 H16A 2 1.096133 0.266634 0.631000 11.00000 -1.50000 H16B 2 1.025213 0.120816 0.558662 11.00000 -1.50000 H16C 2 1.133311 0.299508 0.528929 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM HV_30C_a.res in P-1 REM R1 = 0.0593 for 1945 Fo > 4sig(Fo) and 0.1155 for all 3186 data REM 196 parameters refined using 7 restraints END WGHT 0.0816 0.0000 REM Highest difference peak 0.539, deepest hole -0.393, 1-sigma level 0.055 Q1 1 0.4386 0.3295 0.3851 11.00000 0.05 0.54 ; _shelx_res_checksum 4815 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 Ni1 Ni 0.0000 0.0000 1.0000 0.0607(3) Uani 1 2 d S . P . . S1 S 0.22120(16) 0.00445(14) 0.90734(7) 0.0757(4) Uani 1 1 d . . . . . S2 S -0.05763(16) 0.21009(13) 0.93891(7) 0.0734(4) Uani 1 1 d . . . . . N1 N 0.4980(7) 0.2550(6) 0.7313(3) 0.1300(18) Uani 1 1 d . . . . . N2 N 0.1267(6) 0.5290(5) 0.7734(3) 0.0938(12) Uani 1 1 d . . . . . N3 N 0.3039(5) 0.2417(4) 0.1754(2) 0.0706(9) Uani 1 1 d . . . . . C1 C 0.3787(7) 0.2199(6) 0.7805(3) 0.0834(13) Uani 1 1 d . . . . . C2 C 0.2350(5) 0.1769(5) 0.8455(2) 0.0652(11) Uani 1 1 d . . . . . C3 C 0.1125(6) 0.2667(5) 0.8588(2) 0.0632(10) Uani 1 1 d . . . . . C4 C 0.1210(6) 0.4114(6) 0.8098(3) 0.0697(11) Uani 1 1 d . . . . . C5 C 0.4390(6) 0.2113(5) 0.1272(3) 0.0749(12) Uani 1 1 d . . . . . H5A H 0.4812 0.1212 0.1403 0.090 Uiso 1 1 calc R U . . . C6 C 0.5162(6) 0.3105(5) 0.0588(3) 0.0717(11) Uani 1 1 d . . . . . H6A H 0.6105 0.2867 0.0262 0.086 Uiso 1 1 calc R U . . . C7 C 0.4579(5) 0.4445(5) 0.0370(2) 0.0617(10) Uani 1 1 d . . . . . C8 C 0.3142(6) 0.4712(6) 0.0871(3) 0.0825(13) Uani 1 1 d . . . . . H8A H 0.2675 0.5591 0.0746 0.099 Uiso 1 1 calc R U . . . C9 C 0.2416(7) 0.3683(6) 0.1548(3) 0.0867(13) Uani 1 1 d . . . . . H9A H 0.1451 0.3875 0.1876 0.104 Uiso 1 1 calc R U . . . C10 C 0.2215(7) 0.1351(6) 0.2498(3) 0.0869(13) Uani 1 1 d . U . . . H10A H 0.2432 0.0286 0.2415 0.104 Uiso 1 1 calc R U . . . H10B H 0.0851 0.1167 0.2483 0.104 Uiso 1 1 calc R U . . . C11 C 0.3079(9) 0.2118(8) 0.3409(3) 0.130(2) Uani 1 1 d . U . . . H11A H 0.3087 0.3264 0.3441 0.156 Uiso 1 1 calc R U . . . H11B H 0.2286 0.1542 0.3877 0.156 Uiso 1 1 calc R U . . . C12 C 0.5054(9) 0.2053(10) 0.3585(4) 0.156(3) Uani 1 1 d . . . . . H12A H 0.5863 0.2741 0.3156 0.188 Uiso 1 1 calc R U . . . H12B H 0.5060 0.0925 0.3468 0.188 Uiso 1 1 calc R U . . . C13 C 0.5921(10) 0.2593(9) 0.4513(4) 0.148(3) Uani 1 1 d . . . . . H13A H 0.5047 0.2005 0.4950 0.177 Uiso 1 1 calc R U . . . H13B H 0.6082 0.3765 0.4605 0.177 Uiso 1 1 calc R U . . . C14 C 0.7809(10) 0.2299(9) 0.4683(4) 0.142(3) Uani 1 1 d . . . . . H14A H 0.7651 0.1138 0.4551 0.170 Uiso 1 1 calc R U . . . H14B H 0.8689 0.2933 0.4261 0.170 Uiso 1 1 calc R U . . . C15 C 0.8672(10) 0.2720(10) 0.5590(4) 0.142(2) Uani 1 1 d . . . . . H15A H 0.8879 0.3889 0.5721 0.171 Uiso 1 1 calc R U . . . H15B H 0.7798 0.2102 0.6019 0.171 Uiso 1 1 calc R U . . . C16 C 1.0452(11) 0.2368(9) 0.5703(4) 0.160(3) Uani 1 1 d . . . . . H16A H 1.0961 0.2666 0.6310 0.241 Uiso 1 1 calc R U . . . H16B H 1.0252 0.1208 0.5587 0.241 Uiso 1 1 calc R U . . . H16C H 1.1333 0.2995 0.5289 0.241 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 Ni1 0.0555(5) 0.0596(5) 0.0761(5) -0.0030(3) 0.0015(3) 0.0316(4) S1 0.0711(7) 0.0799(8) 0.0927(8) 0.0036(6) 0.0138(6) 0.0469(6) S2 0.0708(7) 0.0731(7) 0.0925(8) 0.0120(6) 0.0171(6) 0.0440(6) N1 0.113(4) 0.159(5) 0.126(4) 0.002(3) 0.052(3) 0.048(3) N2 0.096(3) 0.092(3) 0.106(3) 0.020(2) 0.023(2) 0.043(3) N3 0.060(2) 0.082(3) 0.071(2) -0.0007(18) -0.0024(18) 0.023(2) C1 0.076(3) 0.095(3) 0.089(3) -0.008(3) 0.005(3) 0.040(3) C2 0.056(2) 0.074(3) 0.069(2) -0.007(2) 0.002(2) 0.025(2) C3 0.060(2) 0.065(3) 0.069(2) 0.000(2) 0.000(2) 0.025(2) C4 0.067(3) 0.074(3) 0.076(3) -0.001(2) 0.005(2) 0.035(3) C5 0.076(3) 0.074(3) 0.088(3) 0.001(2) 0.005(3) 0.041(3) C6 0.070(3) 0.078(3) 0.077(3) 0.000(2) 0.011(2) 0.037(2) C7 0.054(2) 0.068(3) 0.071(3) -0.0083(18) -0.0094(19) 0.034(2) C8 0.084(3) 0.090(3) 0.097(3) 0.019(3) 0.021(3) 0.057(3) C9 0.080(3) 0.098(4) 0.097(3) 0.006(3) 0.016(3) 0.048(3) C10 0.074(3) 0.099(4) 0.082(3) 0.012(3) 0.004(2) 0.017(3) C11 0.129(5) 0.153(5) 0.096(4) 0.030(4) 0.027(4) 0.021(4) C12 0.088(5) 0.239(8) 0.104(4) 0.040(5) 0.003(4) -0.010(5) C13 0.129(6) 0.161(6) 0.137(5) 0.036(5) 0.000(5) 0.017(5) C14 0.115(5) 0.163(6) 0.110(5) -0.009(4) -0.012(4) -0.010(5) C15 0.137(6) 0.169(7) 0.118(5) 0.001(4) 0.013(5) 0.043(5) C16 0.154(7) 0.192(7) 0.148(5) -0.029(5) -0.007(5) 0.076(6) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 '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 S2 Ni1 S2 180.0 2_557 . ? S2 Ni1 S1 91.90(4) 2_557 2_557 ? S2 Ni1 S1 88.10(4) . 2_557 ? S2 Ni1 S1 88.10(4) 2_557 . ? S2 Ni1 S1 91.89(4) . . ? S1 Ni1 S1 180.0 2_557 . ? C2 S1 Ni1 103.59(13) . . ? C3 S2 Ni1 103.48(14) . . ? C9 N3 C5 119.1(4) . . ? C9 N3 C10 120.0(4) . . ? C5 N3 C10 120.8(4) . . ? N1 C1 C2 177.5(5) . . ? C3 C2 C1 122.2(4) . . ? C3 C2 S1 120.5(3) . . ? C1 C2 S1 117.3(3) . . ? C2 C3 C4 122.2(4) . . ? C2 C3 S2 120.3(3) . . ? C4 C3 S2 117.5(3) . . ? N2 C4 C3 177.7(4) . . ? N3 C5 C6 120.9(4) . . ? N3 C5 H5A 119.6 . . ? C6 C5 H5A 119.6 . . ? C5 C6 C7 121.5(4) . . ? C5 C6 H6A 119.2 . . ? C7 C6 H6A 119.2 . . ? C6 C7 C8 116.3(4) . . ? C6 C7 C7 122.3(4) . 2_665 ? C8 C7 C7 121.4(4) . 2_665 ? C9 C8 C7 119.9(4) . . ? C9 C8 H8A 120.1 . . ? C7 C8 H8A 120.1 . . ? N3 C9 C8 122.3(4) . . ? N3 C9 H9A 118.9 . . ? C8 C9 H9A 118.9 . . ? N3 C10 C11 111.8(4) . . ? N3 C10 H10A 109.3 . . ? C11 C10 H10A 109.3 . . ? N3 C10 H10B 109.3 . . ? C11 C10 H10B 109.3 . . ? H10A C10 H10B 107.9 . . ? C12 C11 C10 113.1(5) . . ? C12 C11 H11A 109.0 . . ? C10 C11 H11A 109.0 . . ? C12 C11 H11B 109.0 . . ? C10 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? C11 C12 C13 116.4(6) . . ? C11 C12 H12A 108.2 . . ? C13 C12 H12A 108.2 . . ? C11 C12 H12B 108.2 . . ? C13 C12 H12B 108.2 . . ? H12A C12 H12B 107.3 . . ? C12 C13 C14 113.7(7) . . ? C12 C13 H13A 108.8 . . ? C14 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? C14 C13 H13B 108.8 . . ? H13A C13 H13B 107.7 . . ? C15 C14 C13 116.1(7) . . ? C15 C14 H14A 108.3 . . ? C13 C14 H14A 108.3 . . ? C15 C14 H14B 108.3 . . ? C13 C14 H14B 108.3 . . ? H14A C14 H14B 107.4 . . ? C16 C15 C14 112.7(6) . . ? C16 C15 H15A 109.0 . . ? C14 C15 H15A 109.0 . . ? C16 C15 H15B 109.0 . . ? C14 C15 H15B 109.0 . . ? H15A C15 H15B 107.8 . . ? 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 . . ? 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 Ni1 S2 2.1638(10) 2_557 ? Ni1 S2 2.1638(10) . ? Ni1 S1 2.1679(10) 2_557 ? Ni1 S1 2.1679(10) . ? S1 C2 1.724(4) . ? S2 C3 1.733(4) . ? N1 C1 1.141(6) . ? N2 C4 1.136(5) . ? N3 C9 1.326(5) . ? N3 C5 1.332(5) . ? N3 C10 1.476(5) . ? C1 C2 1.433(6) . ? C2 C3 1.363(5) . ? C3 C4 1.428(6) . ? C5 C6 1.364(5) . ? C5 H5A 0.9300 . ? C6 C7 1.373(6) . ? C6 H6A 0.9300 . ? C7 C8 1.389(6) . ? C7 C7 1.493(8) 2_665 ? C8 C9 1.364(6) . ? C8 H8A 0.9300 . ? C9 H9A 0.9300 . ? C10 C11 1.516(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.487(8) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.496(8) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.500(9) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.455(7) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.436(9) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ?