#------------------------------------------------------------------------------ #$Date: 2025-02-11 02:04:32 +0200 (Tue, 11 Feb 2025) $ #$Revision: 297672 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573872.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_1573872 loop_ _publ_author_name 'Du, Jiajun' 'Chen, Jinling' 'Ouyang, Beilin' 'Sun, Anxin' 'Tian, Congcong' 'Zhuang, Rongshan' 'Chen, Chen' 'Liu, Shuo' 'Chen, Qianwen' 'Li, Ziyi' 'Wu, Xiling' 'Cai, Jingyu' 'Zhao, Yuyang' 'Li, Ran' 'Xue, Teng' 'Cen, Tiantian' 'Zhao, Kaibo' 'Chen, Chun-Chao' _publ_section_title ; Face-on Oriented Self-Assembled Molecules with Enhanced \p-\p Stacking for Highly Efficient Inverted Perovskite Solar Cells on Rough FTO Substrate ; _journal_name_full 'Energy & Environmental Science' _journal_paper_doi 10.1039/D4EE05849F _journal_year 2025 _chemical_absolute_configuration ad _chemical_formula_moiety 'C18 H13 N' _chemical_formula_sum 'C18 H13 N' _chemical_formula_weight 243.29 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-12-10 deposited with the CCDC. 2025-02-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.493(8) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.4624(5) _cell_length_b 7.3908(5) _cell_length_c 13.2977(11) _cell_measurement_reflns_used 3452 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 73.9520 _cell_measurement_theta_min 3.3600 _cell_volume 622.39(8) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 300(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device_type 'ROD, Synergy Custom DW system, HyPix-Arc 150' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0184 _diffrn_reflns_av_unetI/netI 0.0237 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.966 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 5112 _diffrn_reflns_point_group_measured_fraction_full 0.755 _diffrn_reflns_point_group_measured_fraction_max 0.712 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.602 _diffrn_reflns_theta_min 3.392 _exptl_absorpt_coefficient_mu 0.578 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68198 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.298 _exptl_crystal_description block _exptl_crystal_F_000 256 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.159 _refine_diff_density_min -0.178 _refine_diff_density_rms 0.046 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.1(16) _refine_ls_extinction_coef 0.019(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 174 _refine_ls_number_reflns 1869 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.003 _refine_ls_R_factor_all 0.0498 _refine_ls_R_factor_gt 0.0404 _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^)+(0.0770P)^2^+0.1156P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1050 _refine_ls_wR_factor_ref 0.1293 _reflns_Friedel_coverage 0.365 _reflns_Friedel_fraction_full 0.471 _reflns_Friedel_fraction_max 0.414 _reflns_number_gt 1584 _reflns_number_total 1869 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ee05849f2.cif _cod_data_source_block 20240819-67338-1_auto _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 1573872 _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 0.903 _shelx_estimated_absorpt_t_max 0.923 _shelx_res_file ; TITL 20240819-67338-1_auto_a.res in P2(1) 20240819-67338-1_auto.res created by SHELXL-2018/3 at 15:12:39 on 15-Nov-2024 REM Old TITL REM SHELXT solution in P2(1): R1 0.126, Rweak 0.028, Alpha 0.006 REM 0.240 for 4 systematic absences, Orientation as input REM Flack x = 0.294 ( 0.642 ) from 408 Parsons' quotients REM Formula found by SHELXT: C18 N CELL 1.54184 6.4624 7.3908 13.2977 90 101.493 90 ZERR 2 0.0005 0.0005 0.0011 0 0.008 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N UNIT 36 26 2 LIST 4 L.S. 4 PLAN 5 TEMP 27 BOND fmap 2 ACTA size 0.18 0.16 0.14 conf omit -4 -3 1 omit -4 -1 1 twin WGHT 0.077000 0.115600 EXTI 0.018992 BASF 0.14400 FVAR 1.17881 C3 1 0.442895 0.442930 0.233667 11.00000 0.08880 0.06524 = 0.05847 -0.00032 0.02261 -0.00454 AFIX 43 H3 2 0.385266 0.433188 0.163988 11.00000 -1.20000 AFIX 0 C6 1 0.607836 0.474216 0.441947 11.00000 0.05152 0.03596 = 0.05940 -0.00195 0.02288 -0.00101 C7 1 0.740557 0.469937 0.543320 11.00000 0.04170 0.03641 = 0.06458 -0.00338 0.01785 -0.00178 C8 1 0.708554 0.518628 0.640414 11.00000 0.03998 0.04420 = 0.06283 -0.00129 0.01453 0.00078 AFIX 43 H8 2 0.580745 0.569034 0.648075 11.00000 -1.20000 AFIX 0 C9 1 0.869160 0.491264 0.725718 11.00000 0.04490 0.04569 = 0.06212 -0.00081 0.01162 -0.00012 C10 1 1.061006 0.417969 0.711683 11.00000 0.04187 0.05549 = 0.07757 0.00423 0.01079 -0.00059 AFIX 43 H10 2 1.168616 0.401759 0.768833 11.00000 -1.20000 AFIX 0 C11 1 1.097138 0.368851 0.616836 11.00000 0.04305 0.05372 = 0.09076 0.00010 0.02207 0.00249 AFIX 43 H11 2 1.226010 0.320367 0.609357 11.00000 -1.20000 AFIX 0 C12 1 0.934538 0.394306 0.533016 11.00000 0.04574 0.04290 = 0.07489 -0.00419 0.02540 0.00210 C13 1 0.833514 0.530601 0.830700 11.00000 0.04800 0.04869 = 0.05837 0.00548 0.00462 -0.00028 C14 1 0.646839 0.481256 0.858501 11.00000 0.04819 0.07198 = 0.06129 0.00260 0.00969 0.00141 AFIX 43 H14 2 0.542164 0.425168 0.810492 11.00000 -1.20000 AFIX 0 C15 1 0.612064 0.513315 0.955995 11.00000 0.06073 0.08894 = 0.06861 0.00328 0.02017 0.00406 AFIX 43 H15 2 0.484928 0.479433 0.973191 11.00000 -1.20000 AFIX 0 C16 1 0.766936 0.595979 1.027984 11.00000 0.09243 0.07065 = 0.06127 0.00068 0.01996 0.00074 AFIX 43 H16 2 0.743966 0.618793 1.093663 11.00000 -1.20000 AFIX 0 C17 1 0.953926 0.644088 1.002357 11.00000 0.08684 0.06284 = 0.06492 -0.00285 0.00070 -0.01506 AFIX 43 H17 2 1.058774 0.698666 1.050951 11.00000 -1.20000 AFIX 0 C18 1 0.987915 0.612070 0.904714 11.00000 0.06445 0.05732 = 0.06823 0.00295 0.00629 -0.01164 AFIX 43 H18 2 1.115808 0.645411 0.888149 11.00000 -1.20000 AFIX 0 C4 1 0.322177 0.515889 0.299037 11.00000 0.06933 0.05927 = 0.06151 0.00223 0.01544 0.00416 AFIX 43 H4 2 0.185177 0.554431 0.272524 11.00000 -1.20000 AFIX 0 C5 1 0.402664 0.532053 0.402917 11.00000 0.05651 0.04600 = 0.06053 0.00041 0.01959 0.00202 AFIX 43 H5 2 0.320743 0.580997 0.446260 11.00000 -1.20000 AFIX 0 C2 1 0.647579 0.384359 0.270255 11.00000 0.08052 0.06001 = 0.06630 -0.00840 0.03435 -0.00316 AFIX 43 H2 2 0.728405 0.336007 0.226242 11.00000 -1.20000 AFIX 0 N1 3 0.923987 0.353881 0.430672 11.00000 0.05318 0.05758 = 0.07979 -0.00992 0.03207 0.00366 AFIX 43 H1 2 1.024555 0.306897 0.405670 11.00000 -1.20000 AFIX 0 C1 1 0.728301 0.400126 0.374766 11.00000 0.05627 0.04308 = 0.06525 -0.00286 0.02640 -0.00169 REM ##### HKLF 4 REM 20240819-67338-1_auto_a.res in P2(1) REM wR2 = 0.129327, GooF = S = 1.00308, Restrained GooF = 1.00278 for all data REM R1 = 0.040381 for 1584 Fo > 4sig(Fo) and 0.049821 for all 1869 data REM 174 parameters refined using 1 restraints END WGHT 0.0626 0.1006 REM Highest difference peak 0.159, deepest hole -0.178, 1-sigma level 0.046 Q1 1 0.6645 0.4537 1.1010 11.00000 0.05 0.16 Q2 1 0.5395 0.4884 0.6709 11.00000 0.05 0.16 Q3 1 0.9251 0.5106 0.9813 11.00000 0.05 0.15 Q4 1 0.6391 0.5064 0.4242 11.00000 0.05 0.15 Q5 1 0.7103 0.5247 0.3611 11.00000 0.05 0.15 ; _shelx_res_checksum 82446 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 C3 C 0.4429(7) 0.4429(6) 0.2337(3) 0.0697(10) Uani 1 1 d . . . . . H3 H 0.385266 0.433188 0.163988 0.084 Uiso 1 1 calc R U . . . C6 C 0.6078(4) 0.4742(4) 0.4419(2) 0.0473(7) Uani 1 1 d . . . . . C7 C 0.7406(4) 0.4699(4) 0.5433(2) 0.0466(7) Uani 1 1 d . . . . . C8 C 0.7086(4) 0.5186(5) 0.6404(2) 0.0484(7) Uani 1 1 d . . . . . H8 H 0.580745 0.569034 0.648075 0.058 Uiso 1 1 calc R U . . . C9 C 0.8692(4) 0.4913(4) 0.7257(2) 0.0508(8) Uani 1 1 d . . . . . C10 C 1.0610(5) 0.4180(5) 0.7117(3) 0.0585(9) Uani 1 1 d . . . . . H10 H 1.168616 0.401759 0.768833 0.070 Uiso 1 1 calc R U . . . C11 C 1.0971(5) 0.3689(5) 0.6168(3) 0.0613(9) Uani 1 1 d . . . . . H11 H 1.226010 0.320367 0.609357 0.074 Uiso 1 1 calc R U . . . C12 C 0.9345(5) 0.3943(5) 0.5330(3) 0.0527(8) Uani 1 1 d . . . . . C13 C 0.8335(5) 0.5306(5) 0.8307(2) 0.0525(8) Uani 1 1 d . . . . . C14 C 0.6468(5) 0.4813(6) 0.8585(3) 0.0607(9) Uani 1 1 d . . . . . H14 H 0.542164 0.425168 0.810492 0.073 Uiso 1 1 calc R U . . . C15 C 0.6121(6) 0.5133(7) 0.9560(3) 0.0718(11) Uani 1 1 d . . . . . H15 H 0.484928 0.479433 0.973191 0.086 Uiso 1 1 calc R U . . . C16 C 0.7669(7) 0.5960(6) 1.0280(3) 0.0741(11) Uani 1 1 d . . . . . H16 H 0.743966 0.618793 1.093663 0.089 Uiso 1 1 calc R U . . . C17 C 0.9539(7) 0.6441(6) 1.0024(3) 0.0735(12) Uani 1 1 d . . . . . H17 H 1.058774 0.698666 1.050951 0.088 Uiso 1 1 calc R U . . . C18 C 0.9879(6) 0.6121(5) 0.9047(3) 0.0643(9) Uani 1 1 d . . . . . H18 H 1.115808 0.645411 0.888149 0.077 Uiso 1 1 calc R U . . . C4 C 0.3222(6) 0.5159(5) 0.2990(3) 0.0630(9) Uani 1 1 d . . . . . H4 H 0.185177 0.554431 0.272524 0.076 Uiso 1 1 calc R U . . . C5 C 0.4027(5) 0.5321(5) 0.4029(2) 0.0532(8) Uani 1 1 d . . . . . H5 H 0.320743 0.580997 0.446260 0.064 Uiso 1 1 calc R U . . . C2 C 0.6476(6) 0.3844(6) 0.2703(3) 0.0662(10) Uani 1 1 d . . . . . H2 H 0.728405 0.336007 0.226242 0.079 Uiso 1 1 calc R U . . . N1 N 0.9240(4) 0.3539(5) 0.4307(2) 0.0609(8) Uani 1 1 d . . . . . H1 H 1.024555 0.306897 0.405670 0.073 Uiso 1 1 calc R U . . . C1 C 0.7283(5) 0.4001(5) 0.3748(3) 0.0529(8) Uani 1 1 d . . . . . 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 C3 0.089(3) 0.065(3) 0.058(2) -0.0003(18) 0.0226(18) -0.005(2) C6 0.0515(15) 0.0360(15) 0.0594(17) -0.0020(13) 0.0229(13) -0.0010(13) C7 0.0417(13) 0.0364(15) 0.0646(17) -0.0034(13) 0.0179(13) -0.0018(12) C8 0.0400(13) 0.0442(17) 0.0628(18) -0.0013(15) 0.0145(12) 0.0008(13) C9 0.0449(15) 0.0457(19) 0.0621(18) -0.0008(15) 0.0116(13) -0.0001(14) C10 0.0419(15) 0.055(2) 0.078(2) 0.0042(17) 0.0108(14) -0.0006(15) C11 0.0431(15) 0.054(2) 0.091(3) 0.0001(19) 0.0221(16) 0.0025(15) C12 0.0457(15) 0.0429(17) 0.075(2) -0.0042(16) 0.0254(15) 0.0021(14) C13 0.0480(15) 0.0487(18) 0.0584(18) 0.0055(15) 0.0046(13) -0.0003(14) C14 0.0482(16) 0.072(3) 0.0613(19) 0.0026(18) 0.0097(14) 0.0014(18) C15 0.0607(19) 0.089(3) 0.069(2) 0.003(2) 0.0202(17) 0.004(2) C16 0.092(3) 0.071(3) 0.061(2) 0.0007(19) 0.020(2) 0.001(2) C17 0.087(3) 0.063(3) 0.065(2) -0.0029(19) 0.001(2) -0.015(2) C18 0.064(2) 0.057(2) 0.068(2) 0.0029(19) 0.0063(17) -0.0116(18) C4 0.069(2) 0.059(2) 0.0615(19) 0.0022(19) 0.0154(16) 0.0042(19) C5 0.0565(17) 0.0460(17) 0.0605(18) 0.0004(15) 0.0196(14) 0.0020(15) C2 0.081(2) 0.060(2) 0.066(2) -0.0084(18) 0.0343(18) -0.0032(19) N1 0.0532(14) 0.058(2) 0.080(2) -0.0099(15) 0.0321(14) 0.0037(13) C1 0.0563(16) 0.0431(17) 0.065(2) -0.0029(15) 0.0264(15) -0.0017(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 '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 C2 C3 C4 121.2(4) . . ? C5 C6 C1 119.3(3) . . ? C5 C6 C7 134.3(3) . . ? C1 C6 C7 106.4(3) . . ? C8 C7 C12 119.5(3) . . ? C8 C7 C6 133.4(3) . . ? C12 C7 C6 107.0(3) . . ? C9 C8 C7 119.5(3) . . ? C8 C9 C10 119.0(3) . . ? C8 C9 C13 120.4(3) . . ? C10 C9 C13 120.5(3) . . ? C11 C10 C9 122.8(3) . . ? C10 C11 C12 117.5(3) . . ? N1 C12 C11 130.1(3) . . ? N1 C12 C7 108.2(3) . . ? C11 C12 C7 121.7(3) . . ? C14 C13 C18 117.8(3) . . ? C14 C13 C9 120.5(3) . . ? C18 C13 C9 121.7(3) . . ? C13 C14 C15 121.4(3) . . ? C14 C15 C16 119.7(3) . . ? C17 C16 C15 119.8(4) . . ? C16 C17 C18 120.3(4) . . ? C17 C18 C13 120.9(3) . . ? C5 C4 C3 120.9(4) . . ? C4 C5 C6 119.2(3) . . ? C3 C2 C1 117.9(3) . . ? C1 N1 C12 109.8(3) . . ? N1 C1 C2 129.9(3) . . ? N1 C1 C6 108.6(3) . . ? C2 C1 C6 121.5(3) . . ? 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 C3 C2 1.385(5) . ? C3 C4 1.388(5) . ? C6 C5 1.391(4) . ? C6 C1 1.408(4) . ? C6 C7 1.447(4) . ? C7 C8 1.395(4) . ? C7 C12 1.404(4) . ? C8 C9 1.391(4) . ? C9 C10 1.399(4) . ? C9 C13 1.488(4) . ? C10 C11 1.376(5) . ? C11 C12 1.384(5) . ? C12 N1 1.382(4) . ? C13 C14 1.379(4) . ? C13 C18 1.391(5) . ? C14 C15 1.380(5) . ? C15 C16 1.382(6) . ? C16 C17 1.366(6) . ? C17 C18 1.380(5) . ? C4 C5 1.381(5) . ? C2 C1 1.389(5) . ? N1 C1 1.376(5) . ? 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 C5 C6 C7 C8 2.0(6) . . . . ? C1 C6 C7 C8 -177.7(3) . . . . ? C5 C6 C7 C12 179.9(4) . . . . ? C1 C6 C7 C12 0.1(3) . . . . ? C12 C7 C8 C9 -0.1(5) . . . . ? C6 C7 C8 C9 177.6(3) . . . . ? C7 C8 C9 C10 1.1(5) . . . . ? C7 C8 C9 C13 -175.9(3) . . . . ? C8 C9 C10 C11 -1.0(5) . . . . ? C13 C9 C10 C11 175.9(3) . . . . ? C9 C10 C11 C12 0.0(5) . . . . ? C10 C11 C12 N1 -178.2(3) . . . . ? C10 C11 C12 C7 1.0(5) . . . . ? C8 C7 C12 N1 178.4(3) . . . . ? C6 C7 C12 N1 0.2(3) . . . . ? C8 C7 C12 C11 -0.9(5) . . . . ? C6 C7 C12 C11 -179.2(3) . . . . ? C8 C9 C13 C14 42.3(5) . . . . ? C10 C9 C13 C14 -134.6(3) . . . . ? C8 C9 C13 C18 -139.9(4) . . . . ? C10 C9 C13 C18 43.2(5) . . . . ? C18 C13 C14 C15 0.8(6) . . . . ? C9 C13 C14 C15 178.8(3) . . . . ? C13 C14 C15 C16 -0.2(6) . . . . ? C14 C15 C16 C17 -0.5(7) . . . . ? C15 C16 C17 C18 0.6(7) . . . . ? C16 C17 C18 C13 0.0(6) . . . . ? C14 C13 C18 C17 -0.7(6) . . . . ? C9 C13 C18 C17 -178.6(4) . . . . ? C2 C3 C4 C5 -0.1(6) . . . . ? C3 C4 C5 C6 0.1(5) . . . . ? C1 C6 C5 C4 -0.2(5) . . . . ? C7 C6 C5 C4 -179.9(3) . . . . ? C4 C3 C2 C1 0.3(6) . . . . ? C11 C12 N1 C1 178.8(4) . . . . ? C7 C12 N1 C1 -0.4(4) . . . . ? C12 N1 C1 C2 179.9(4) . . . . ? C12 N1 C1 C6 0.5(4) . . . . ? C3 C2 C1 N1 -179.7(4) . . . . ? C3 C2 C1 C6 -0.4(5) . . . . ? C5 C6 C1 N1 179.8(3) . . . . ? C7 C6 C1 N1 -0.4(4) . . . . ? C5 C6 C1 C2 0.4(5) . . . . ? C7 C6 C1 C2 -179.8(3) . . . . ?