#------------------------------------------------------------------------------ #$Date: 2025-02-11 02:04:32 +0200 (Tue, 11 Feb 2025) $ #$Revision: 297672 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573871.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_1573871 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_formula_moiety 'C30 H20 N2' _chemical_formula_sum 'C30 H20 N2' _chemical_formula_weight 408.48 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _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 111.5670(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 27.8850(4) _cell_length_b 5.60720(10) _cell_length_c 27.8067(4) _cell_measurement_reflns_used 17772 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 77.6600 _cell_measurement_theta_min 3.4160 _cell_volume 4043.37(11) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'ROD, Synergy Custom DW system, HyPix' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0345 _diffrn_reflns_av_unetI/netI 0.0196 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 26979 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.734 _diffrn_reflns_theta_min 3.409 _exptl_absorpt_coefficient_mu 0.605 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.90472 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.90a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.342 _exptl_crystal_description block _exptl_crystal_F_000 1712 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.183 _refine_diff_density_min -0.233 _refine_diff_density_rms 0.042 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.421 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 289 _refine_ls_number_reflns 4188 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.421 _refine_ls_R_factor_all 0.0446 _refine_ls_R_factor_gt 0.0409 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1525 _refine_ls_wR_factor_ref 0.1574 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3884 _reflns_number_total 4188 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ee05849f2.cif _cod_data_source_block t _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1573871 _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 0.909 _shelx_estimated_absorpt_t_max 0.931 _shelx_res_file ; TITL t P -1 R = New: C2/c t.res created by SHELXL-2018/3 at 13:34:08 on 21-Oct-2024 CELL 1.54184 27.8850 5.6072 27.8067 90.000 111.567 90.000 ZERR 8 0.0004 0.0001 0.0004 0.000 0.001 0.000 LATT 7 SYMM - X , Y , 0.50000 - Z SFAC C H N UNIT 240 160 16 LIST 4 L.S. 5 FMAP 2 PLAN -20 ACTA size 0.16 0.14 0.12 conf BOND $H CONF WGHT 0.100000 FVAR 0.21804 N1 3 -0.093514 -0.866106 0.560846 11.00000 0.02219 0.02974 = 0.03200 0.00697 0.00902 0.00061 N8 3 0.179094 -1.821501 0.814234 11.00000 0.02721 0.02226 = 0.03893 0.00695 0.00993 0.00233 AFIX 3 H8 2 0.178464 -1.958001 0.829604 11.00000 -1.20000 AFIX 0 C1 1 0.064705 -1.408758 0.708263 11.00000 0.02520 0.02603 = 0.02569 -0.00128 0.00998 0.00259 C2 1 -0.136642 -0.967262 0.567182 11.00000 0.02449 0.02720 = 0.02924 -0.00002 0.01150 -0.00076 C3 1 -0.188954 -0.930948 0.538914 11.00000 0.02456 0.03023 = 0.03422 0.00487 0.00892 0.00131 AFIX 43 H3 2 -0.199989 -0.818686 0.512481 11.00000 -1.20000 AFIX 0 C4 1 -0.223919 -1.068209 0.551632 11.00000 0.02313 0.03340 = 0.03545 0.00015 0.00898 -0.00058 AFIX 43 H4A 2 -0.259008 -1.044794 0.533657 11.00000 -1.20000 AFIX 0 C5 1 -0.208092 -1.240810 0.590646 11.00000 0.02661 0.03244 = 0.03371 -0.00058 0.01412 -0.00334 AFIX 43 H5 2 -0.232561 -1.330752 0.598024 11.00000 -1.20000 AFIX 0 C6 1 -0.155975 -1.278286 0.618388 11.00000 0.02961 0.02882 = 0.02861 0.00181 0.01369 0.00020 AFIX 43 H6A 2 -0.145248 -1.393966 0.644122 11.00000 -1.20000 AFIX 0 C7 1 -0.119953 -1.139635 0.607043 11.00000 0.02437 0.02604 = 0.02657 -0.00080 0.01017 0.00157 C8 1 -0.064386 -1.144347 0.625162 11.00000 0.02471 0.02672 = 0.02743 0.00072 0.01061 0.00064 C9 1 -0.049497 -0.975836 0.595933 11.00000 0.02427 0.02901 = 0.02815 0.00229 0.00860 0.00163 C10 1 -0.094756 -0.706792 0.520622 11.00000 0.02346 0.02500 = 0.02730 0.00068 0.00747 -0.00313 C11 1 -0.064835 -0.751645 0.491072 11.00000 0.02805 0.02883 = 0.03458 0.00045 0.01250 0.00225 AFIX 43 H11A 2 -0.044248 -0.887288 0.497322 11.00000 -1.20000 AFIX 0 C12 1 -0.065739 -0.593957 0.452306 11.00000 0.03284 0.03959 = 0.03401 -0.00049 0.01660 -0.00235 AFIX 43 H12 2 -0.044666 -0.620783 0.433558 11.00000 -1.20000 AFIX 0 C13 1 -0.097912 -0.396576 0.441386 11.00000 0.03332 0.03679 = 0.03346 0.00967 0.01149 -0.00268 AFIX 43 H13 2 -0.099166 -0.293487 0.414749 11.00000 -1.20000 AFIX 0 C14 1 -0.128188 -0.353665 0.470353 11.00000 0.03014 0.02731 = 0.03936 0.00560 0.01097 0.00188 AFIX 43 H14 2 -0.149855 -0.221539 0.463025 11.00000 -1.20000 AFIX 0 C15 1 -0.126406 -0.506338 0.510186 11.00000 0.02745 0.02689 = 0.03032 -0.00116 0.01123 -0.00139 AFIX 43 H15 2 -0.146331 -0.474891 0.529916 11.00000 -1.20000 AFIX 0 C16 1 0.024738 -1.254746 0.670588 11.00000 0.02565 0.02688 = 0.02613 -0.00065 0.00878 0.00127 C17 1 0.038394 -1.077245 0.641834 11.00000 0.02209 0.03310 = 0.03205 0.00182 0.01083 0.00057 AFIX 43 H17 2 0.073147 -1.053683 0.647899 11.00000 -1.20000 AFIX 0 C18 1 0.002440 -0.936908 0.605076 11.00000 0.02493 0.03128 = 0.03349 0.00626 0.01087 -0.00163 AFIX 43 H18 2 0.012649 -0.820273 0.587050 11.00000 -1.20000 AFIX 0 C19 1 -0.027288 -1.281540 0.662712 11.00000 0.02658 0.02914 = 0.02763 0.00355 0.01163 0.00172 AFIX 43 H19 2 -0.037350 -1.390538 0.682400 11.00000 -1.20000 AFIX 0 C20 1 0.222597 -1.685661 0.821756 11.00000 0.02690 0.02370 = 0.03116 -0.00062 0.01226 0.00205 C21 1 0.208269 -1.480115 0.790469 11.00000 0.02497 0.02176 = 0.02643 -0.00213 0.01102 0.00278 C22 1 0.116794 -1.344673 0.727815 11.00000 0.02621 0.02382 = 0.02622 0.00069 0.01072 0.00082 AFIX 43 H22 2 0.127342 -1.202671 0.717495 11.00000 -1.20000 AFIX 0 C23 1 0.153039 -1.494826 0.762972 11.00000 0.02487 0.02263 = 0.02608 -0.00206 0.01154 0.00110 C24 1 0.273590 -1.728994 0.853961 11.00000 0.02817 0.02718 = 0.03420 0.00264 0.00917 0.00586 AFIX 43 H24 2 0.282642 -1.865010 0.874475 11.00000 -1.20000 AFIX 0 C25 1 0.050292 -1.626489 0.724557 11.00000 0.02416 0.02602 = 0.03371 -0.00293 0.01078 0.00016 AFIX 43 H25 2 0.015797 -1.671555 0.710803 11.00000 -1.20000 AFIX 0 C26 1 0.085026 -1.775819 0.759981 11.00000 0.02936 0.02121 = 0.03722 0.00046 0.01381 -0.00118 AFIX 43 H26 2 0.074303 -1.916260 0.770744 11.00000 -1.20000 AFIX 0 C27 1 0.136752 -1.708151 0.778995 11.00000 0.02695 0.02134 = 0.03016 0.00013 0.01079 0.00292 C28 1 0.310170 -1.561810 0.854202 11.00000 0.02402 0.03410 = 0.03486 -0.00089 0.00733 0.00340 AFIX 43 H28 2 0.344452 -1.586374 0.875319 11.00000 -1.20000 AFIX 0 C29 1 0.245942 -1.314022 0.791485 11.00000 0.02818 0.02479 = 0.02961 0.00029 0.01210 0.00105 AFIX 43 H29 2 0.237091 -1.177448 0.771135 11.00000 -1.20000 AFIX 0 C30 1 0.296812 -1.355822 0.823332 11.00000 0.02657 0.02932 = 0.03705 -0.00243 0.01181 -0.00188 AFIX 43 H30 2 0.322239 -1.246655 0.824240 11.00000 -1.20000 AFIX 0 HKLF 4 1 -2.0000 -0.3333 0.0000 0.0000 -0.3333 0.0000 1.0000 0.3333 1.0000 REM t P -1 R = New: C2/c REM wR2 = 0.157358, GooF = S = 1.42090, Restrained GooF = 1.42090 for all data REM R1 = 0.040858 for 3884 Fo > 4sig(Fo) and 0.044565 for all 4188 data REM 289 parameters refined using 0 restraints END WGHT 0.0492 3.0158 REM Highest difference peak 0.183, deepest hole -0.233, 1-sigma level 0.042 Q1 1 0.2741 -1.3411 0.8086 11.00000 0.05 0.18 Q2 1 0.1823 -1.4579 0.7754 11.00000 0.05 0.17 Q3 1 0.0462 -1.3341 0.6902 11.00000 0.05 0.17 Q4 1 0.0300 -1.1514 0.6638 11.00000 0.05 0.15 Q5 1 -0.0484 -1.2108 0.6414 11.00000 0.05 0.14 Q6 1 -0.0541 -1.0218 0.6192 11.00000 0.05 0.14 Q7 1 0.1424 -1.6114 0.7682 11.00000 0.05 0.13 Q8 1 -0.0928 -1.1636 0.6192 11.00000 0.05 0.13 Q9 1 0.2209 -1.3784 0.8000 11.00000 0.05 0.13 Q10 1 0.3017 -1.4724 0.8329 11.00000 0.05 0.13 Q11 1 0.0856 -1.3431 0.7280 11.00000 0.05 0.13 Q12 1 -0.1314 -1.0450 0.5920 11.00000 0.05 0.12 Q13 1 -0.2167 -1.1731 0.5599 11.00000 0.05 0.12 Q14 1 -0.0777 -0.7019 0.4623 11.00000 0.05 0.12 Q15 1 -0.1382 -1.1633 0.6238 11.00000 0.05 0.12 Q16 1 -0.2051 -1.0240 0.5390 11.00000 0.05 0.12 Q17 1 -0.1222 -0.6494 0.5013 11.00000 0.05 0.12 Q18 1 0.2187 -1.5762 0.8086 11.00000 0.05 0.12 Q19 1 0.1373 -1.4205 0.7520 11.00000 0.05 0.12 Q20 1 0.2942 -1.6046 0.8687 11.00000 0.05 0.12 ; _shelx_res_checksum 6891 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 N1 N -0.09351(3) -0.86611(17) 0.56085(4) 0.0282(2) Uani 1 1 d . . . . . N8 N 0.17909(4) -1.82150(17) 0.81423(4) 0.0301(2) Uani 1 1 d . . . . . H8 H 0.178464 -1.958001 0.829604 0.036 Uiso 1 1 d R U . . . C1 C 0.06470(4) -1.4088(2) 0.70826(4) 0.0255(3) Uani 1 1 d . . . . . C2 C -0.13664(4) -0.96726(19) 0.56718(4) 0.0265(3) Uani 1 1 d . . . . . C3 C -0.18895(4) -0.9309(2) 0.53891(4) 0.0302(3) Uani 1 1 d . . . . . H3 H -0.199989 -0.818686 0.512481 0.036 Uiso 1 1 calc R U . . . C4 C -0.22392(4) -1.0682(2) 0.55163(4) 0.0312(3) Uani 1 1 d . . . . . H4A H -0.259008 -1.044794 0.533657 0.037 Uiso 1 1 calc R U . . . C5 C -0.20809(4) -1.2408(2) 0.59065(4) 0.0301(3) Uani 1 1 d . . . . . H5 H -0.232561 -1.330752 0.598024 0.036 Uiso 1 1 calc R U . . . C6 C -0.15597(4) -1.2783(2) 0.61839(4) 0.0282(3) Uani 1 1 d . . . . . H6A H -0.145248 -1.393966 0.644122 0.034 Uiso 1 1 calc R U . . . C7 C -0.11995(4) -1.13963(19) 0.60704(4) 0.0254(3) Uani 1 1 d . . . . . C8 C -0.06439(4) -1.14435(19) 0.62516(4) 0.0260(3) Uani 1 1 d . . . . . C9 C -0.04950(4) -0.9758(2) 0.59593(4) 0.0274(3) Uani 1 1 d . . . . . C10 C -0.09476(4) -0.70679(19) 0.52062(4) 0.0258(3) Uani 1 1 d . . . . . C11 C -0.06484(4) -0.7516(2) 0.49107(4) 0.0302(3) Uani 1 1 d . . . . . H11A H -0.044248 -0.887288 0.497322 0.036 Uiso 1 1 calc R U . . . C12 C -0.06574(4) -0.5940(2) 0.45231(5) 0.0343(3) Uani 1 1 d . . . . . H12 H -0.044666 -0.620783 0.433558 0.041 Uiso 1 1 calc R U . . . C13 C -0.09791(4) -0.3966(2) 0.44139(5) 0.0347(3) Uani 1 1 d . . . . . H13 H -0.099166 -0.293487 0.414749 0.042 Uiso 1 1 calc R U . . . C14 C -0.12819(4) -0.3537(2) 0.47035(5) 0.0328(3) Uani 1 1 d . . . . . H14 H -0.149855 -0.221539 0.463025 0.039 Uiso 1 1 calc R U . . . C15 C -0.12641(4) -0.5063(2) 0.51019(4) 0.0280(3) Uani 1 1 d . . . . . H15 H -0.146331 -0.474891 0.529916 0.034 Uiso 1 1 calc R U . . . C16 C 0.02474(4) -1.2547(2) 0.67059(4) 0.0264(3) Uani 1 1 d . . . . . C17 C 0.03839(4) -1.0772(2) 0.64183(4) 0.0288(3) Uani 1 1 d . . . . . H17 H 0.073147 -1.053683 0.647899 0.035 Uiso 1 1 calc R U . . . C18 C 0.00244(4) -0.9369(2) 0.60508(4) 0.0299(3) Uani 1 1 d . . . . . H18 H 0.012649 -0.820273 0.587050 0.036 Uiso 1 1 calc R U . . . C19 C -0.02729(4) -1.2815(2) 0.66271(4) 0.0273(3) Uani 1 1 d . . . . . H19 H -0.037350 -1.390538 0.682400 0.033 Uiso 1 1 calc R U . . . C20 C 0.22260(4) -1.6857(2) 0.82176(4) 0.0268(3) Uani 1 1 d . . . . . C21 C 0.20827(4) -1.48012(18) 0.79047(4) 0.0239(2) Uani 1 1 d . . . . . C22 C 0.11679(4) -1.34467(19) 0.72781(4) 0.0251(2) Uani 1 1 d . . . . . H22 H 0.127342 -1.202671 0.717495 0.030 Uiso 1 1 calc R U . . . C23 C 0.15304(4) -1.49483(18) 0.76297(4) 0.0239(2) Uani 1 1 d . . . . . C24 C 0.27359(4) -1.7290(2) 0.85396(5) 0.0305(3) Uani 1 1 d . . . . . H24 H 0.282642 -1.865010 0.874475 0.037 Uiso 1 1 calc R U . . . C25 C 0.05029(4) -1.6265(2) 0.72456(4) 0.0279(3) Uani 1 1 d . . . . . H25 H 0.015797 -1.671555 0.710803 0.034 Uiso 1 1 calc R U . . . C26 C 0.08503(4) -1.7758(2) 0.75998(4) 0.0288(3) Uani 1 1 d . . . . . H26 H 0.074303 -1.916260 0.770744 0.035 Uiso 1 1 calc R U . . . C27 C 0.13675(4) -1.70815(19) 0.77899(4) 0.0261(3) Uani 1 1 d . . . . . C28 C 0.31017(4) -1.5618(2) 0.85420(5) 0.0320(3) Uani 1 1 d . . . . . H28 H 0.344452 -1.586374 0.875319 0.038 Uiso 1 1 calc R U . . . C29 C 0.24594(4) -1.3140(2) 0.79148(4) 0.0271(3) Uani 1 1 d . . . . . H29 H 0.237091 -1.177448 0.771135 0.033 Uiso 1 1 calc R U . . . C30 C 0.29681(4) -1.3558(2) 0.82333(5) 0.0309(3) Uani 1 1 d . . . . . H30 H 0.322239 -1.246655 0.824240 0.037 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 N1 0.0222(4) 0.0297(5) 0.0320(5) 0.0070(4) 0.0090(4) 0.0006(3) N8 0.0272(5) 0.0223(5) 0.0389(5) 0.0070(4) 0.0099(4) 0.0023(3) C1 0.0252(5) 0.0260(6) 0.0257(5) -0.0013(4) 0.0100(4) 0.0026(4) C2 0.0245(5) 0.0272(5) 0.0292(5) 0.0000(4) 0.0115(4) -0.0008(4) C3 0.0246(5) 0.0302(6) 0.0342(6) 0.0049(4) 0.0089(4) 0.0013(4) C4 0.0231(5) 0.0334(6) 0.0355(6) 0.0001(5) 0.0090(4) -0.0006(4) C5 0.0266(5) 0.0324(6) 0.0337(6) -0.0006(4) 0.0141(4) -0.0033(4) C6 0.0296(6) 0.0288(6) 0.0286(5) 0.0018(4) 0.0137(4) 0.0002(4) C7 0.0244(5) 0.0260(6) 0.0266(5) -0.0008(4) 0.0102(4) 0.0016(4) C8 0.0247(5) 0.0267(6) 0.0274(5) 0.0007(4) 0.0106(4) 0.0006(4) C9 0.0243(5) 0.0290(6) 0.0281(5) 0.0023(4) 0.0086(4) 0.0016(4) C10 0.0235(5) 0.0250(5) 0.0273(5) 0.0007(4) 0.0075(4) -0.0031(4) C11 0.0281(5) 0.0288(6) 0.0346(6) 0.0004(4) 0.0125(4) 0.0023(4) C12 0.0328(6) 0.0396(7) 0.0340(6) -0.0005(5) 0.0166(5) -0.0024(5) C13 0.0333(6) 0.0368(7) 0.0335(6) 0.0097(5) 0.0115(4) -0.0027(5) C14 0.0301(5) 0.0273(6) 0.0394(6) 0.0056(5) 0.0110(5) 0.0019(4) C15 0.0274(5) 0.0269(6) 0.0303(5) -0.0012(4) 0.0112(4) -0.0014(4) C16 0.0257(5) 0.0269(6) 0.0261(5) -0.0006(4) 0.0088(4) 0.0013(4) C17 0.0221(5) 0.0331(6) 0.0320(5) 0.0018(4) 0.0108(4) 0.0006(4) C18 0.0249(5) 0.0313(6) 0.0335(6) 0.0063(4) 0.0109(4) -0.0016(4) C19 0.0266(5) 0.0291(6) 0.0276(5) 0.0035(4) 0.0116(4) 0.0017(4) C20 0.0269(5) 0.0237(5) 0.0312(5) -0.0006(4) 0.0123(4) 0.0020(4) C21 0.0250(5) 0.0218(5) 0.0264(5) -0.0021(4) 0.0110(4) 0.0028(4) C22 0.0262(5) 0.0238(5) 0.0262(5) 0.0007(4) 0.0107(4) 0.0008(4) C23 0.0249(5) 0.0226(5) 0.0261(5) -0.0021(4) 0.0115(4) 0.0011(4) C24 0.0282(5) 0.0272(6) 0.0342(6) 0.0026(4) 0.0092(4) 0.0059(4) C25 0.0242(5) 0.0260(6) 0.0337(5) -0.0029(4) 0.0108(4) 0.0002(4) C26 0.0294(5) 0.0212(5) 0.0372(6) 0.0005(4) 0.0138(4) -0.0012(4) C27 0.0270(5) 0.0213(5) 0.0302(5) 0.0001(4) 0.0108(4) 0.0029(4) C28 0.0240(5) 0.0341(6) 0.0349(6) -0.0009(5) 0.0073(4) 0.0034(4) C29 0.0282(5) 0.0248(5) 0.0296(5) 0.0003(4) 0.0121(4) 0.0010(4) C30 0.0266(5) 0.0293(6) 0.0370(6) -0.0024(5) 0.0118(4) -0.0019(4) 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 N1 C9 107.97(9) . . ? C2 N1 C10 125.50(9) . . ? C9 N1 C10 125.90(9) . . ? C27 N8 C20 109.13(9) . . ? C27 N8 H8 125.5 . . ? C20 N8 H8 125.4 . . ? C22 C1 C25 118.39(10) . . ? C22 C1 C16 121.69(10) . . ? C25 C1 C16 119.92(10) . . ? C3 C2 N1 129.78(10) . . ? C3 C2 C7 121.08(10) . . ? N1 C2 C7 109.00(9) . . ? C4 C3 C2 117.60(10) . . ? C4 C3 H3 121.2 . . ? C2 C3 H3 121.2 . . ? C3 C4 C5 122.08(10) . . ? C3 C4 H4A 119.0 . . ? C5 C4 H4A 119.0 . . ? C6 C5 C4 120.21(10) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C7 118.93(10) . . ? C5 C6 H6A 120.5 . . ? C7 C6 H6A 120.5 . . ? C6 C7 C2 120.09(9) . . ? C6 C7 C8 132.92(10) . . ? C2 C7 C8 106.74(9) . . ? C19 C8 C9 120.45(10) . . ? C19 C8 C7 132.46(10) . . ? C9 C8 C7 107.07(9) . . ? C18 C9 N1 130.20(11) . . ? C18 C9 C8 120.56(10) . . ? N1 C9 C8 109.22(9) . . ? C15 C10 C11 119.62(10) . . ? C15 C10 N1 120.10(10) . . ? C11 C10 N1 120.28(10) . . ? C12 C11 C10 119.99(11) . . ? C12 C11 H11A 120.0 . . ? C10 C11 H11A 120.0 . . ? C13 C12 C11 120.30(11) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C14 C13 C12 119.66(11) . . ? C14 C13 H13 120.2 . . ? C12 C13 H13 120.2 . . ? C13 C14 C15 120.45(11) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C14 C15 C10 119.93(11) . . ? C14 C15 H15 120.0 . . ? C10 C15 H15 120.0 . . ? C19 C16 C17 117.93(10) . . ? C19 C16 C1 120.91(10) . . ? C17 C16 C1 121.17(10) . . ? C18 C17 C16 123.05(10) . . ? C18 C17 H17 118.5 . . ? C16 C17 H17 118.5 . . ? C17 C18 C9 117.91(11) . . ? C17 C18 H18 121.0 . . ? C9 C18 H18 121.0 . . ? C16 C19 C8 119.96(10) . . ? C16 C19 H19 120.0 . . ? C8 C19 H19 120.0 . . ? N8 C20 C24 129.20(11) . . ? N8 C20 C21 108.86(9) . . ? C24 C20 C21 121.94(10) . . ? C29 C21 C20 119.48(9) . . ? C29 C21 C23 134.01(10) . . ? C20 C21 C23 106.51(9) . . ? C1 C22 C23 119.82(10) . . ? C1 C22 H22 120.1 . . ? C23 C22 H22 120.1 . . ? C22 C23 C27 119.84(10) . . ? C22 C23 C21 133.56(10) . . ? C27 C23 C21 106.58(9) . . ? C28 C24 C20 117.43(10) . . ? C28 C24 H24 121.3 . . ? C20 C24 H24 121.3 . . ? C26 C25 C1 123.07(10) . . ? C26 C25 H25 118.5 . . ? C1 C25 H25 118.5 . . ? C25 C26 C27 117.52(10) . . ? C25 C26 H26 121.2 . . ? C27 C26 H26 121.2 . . ? N8 C27 C26 129.74(11) . . ? N8 C27 C23 108.92(9) . . ? C26 C27 C23 121.34(10) . . ? C24 C28 C30 121.64(10) . . ? C24 C28 H28 119.2 . . ? C30 C28 H28 119.2 . . ? C30 C29 C21 119.01(10) . . ? C30 C29 H29 120.5 . . ? C21 C29 H29 120.5 . . ? C29 C30 C28 120.51(11) . . ? C29 C30 H30 119.7 . . ? C28 C30 H30 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 N1 C2 1.3981(14) . ? N1 C9 1.3988(13) . ? N1 C10 1.4219(14) . ? N8 C27 1.3812(14) . ? N8 C20 1.3816(15) . ? N8 H8 0.8799 . ? C1 C22 1.3978(14) . ? C1 C25 1.4111(16) . ? C1 C16 1.4923(14) . ? C2 C3 1.3944(14) . ? C2 C7 1.4142(15) . ? C3 C4 1.3862(17) . ? C3 H3 0.9300 . ? C4 C5 1.3987(17) . ? C4 H4A 0.9300 . ? C5 C6 1.3882(15) . ? C5 H5 0.9300 . ? C6 C7 1.3949(15) . ? C6 H6A 0.9300 . ? C7 C8 1.4428(14) . ? C8 C19 1.3993(14) . ? C8 C9 1.4049(16) . ? C9 C18 1.3925(15) . ? C10 C15 1.3922(15) . ? C10 C11 1.3923(16) . ? C11 C12 1.3872(17) . ? C11 H11A 0.9300 . ? C12 C13 1.3862(18) . ? C12 H12 0.9300 . ? C13 C14 1.3854(18) . ? C13 H13 0.9300 . ? C14 C15 1.3862(16) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C19 1.3934(15) . ? C16 C17 1.4137(16) . ? C17 C18 1.3841(15) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C24 1.3953(15) . ? C20 C21 1.4104(15) . ? C21 C29 1.3964(15) . ? C21 C23 1.4483(14) . ? C22 C23 1.3999(14) . ? C22 H22 0.9300 . ? C23 C27 1.4087(16) . ? C24 C28 1.3836(17) . ? C24 H24 0.9300 . ? C25 C26 1.3813(15) . ? C25 H25 0.9300 . ? C26 C27 1.3940(15) . ? C26 H26 0.9300 . ? C28 C30 1.4052(17) . ? C28 H28 0.9300 . ? C29 C30 1.3885(15) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? 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 C9 N1 C2 C3 -174.73(12) . . . . ? C10 N1 C2 C3 -3.42(19) . . . . ? C9 N1 C2 C7 0.89(12) . . . . ? C10 N1 C2 C7 172.21(10) . . . . ? N1 C2 C3 C4 175.76(11) . . . . ? C7 C2 C3 C4 0.59(17) . . . . ? C2 C3 C4 C5 -1.12(18) . . . . ? C3 C4 C5 C6 0.51(19) . . . . ? C4 C5 C6 C7 0.67(17) . . . . ? C5 C6 C7 C2 -1.18(16) . . . . ? C5 C6 C7 C8 -174.53(11) . . . . ? C3 C2 C7 C6 0.56(16) . . . . ? N1 C2 C7 C6 -175.52(10) . . . . ? C3 C2 C7 C8 175.48(10) . . . . ? N1 C2 C7 C8 -0.60(12) . . . . ? C6 C7 C8 C19 -4.3(2) . . . . ? C2 C7 C8 C19 -178.33(12) . . . . ? C6 C7 C8 C9 174.07(12) . . . . ? C2 C7 C8 C9 0.08(12) . . . . ? C2 N1 C9 C18 -179.35(12) . . . . ? C10 N1 C9 C18 9.4(2) . . . . ? C2 N1 C9 C8 -0.84(13) . . . . ? C10 N1 C9 C8 -172.11(10) . . . . ? C19 C8 C9 C18 -2.22(17) . . . . ? C7 C8 C9 C18 179.15(10) . . . . ? C19 C8 C9 N1 179.10(10) . . . . ? C7 C8 C9 N1 0.47(13) . . . . ? C2 N1 C10 C15 50.70(15) . . . . ? C9 N1 C10 C15 -139.51(11) . . . . ? C2 N1 C10 C11 -128.55(12) . . . . ? C9 N1 C10 C11 41.24(16) . . . . ? C15 C10 C11 C12 1.54(16) . . . . ? N1 C10 C11 C12 -179.21(10) . . . . ? C10 C11 C12 C13 -2.63(17) . . . . ? C11 C12 C13 C14 1.78(18) . . . . ? C12 C13 C14 C15 0.15(18) . . . . ? C13 C14 C15 C10 -1.23(17) . . . . ? C11 C10 C15 C14 0.38(16) . . . . ? N1 C10 C15 C14 -178.88(10) . . . . ? C22 C1 C16 C19 -161.41(10) . . . . ? C25 C1 C16 C19 19.28(16) . . . . ? C22 C1 C16 C17 18.53(16) . . . . ? C25 C1 C16 C17 -160.77(11) . . . . ? C19 C16 C17 C18 -2.64(18) . . . . ? C1 C16 C17 C18 177.41(11) . . . . ? C16 C17 C18 C9 -0.73(18) . . . . ? N1 C9 C18 C17 -178.48(11) . . . . ? C8 C9 C18 C17 3.16(18) . . . . ? C17 C16 C19 C8 3.58(17) . . . . ? C1 C16 C19 C8 -176.47(10) . . . . ? C9 C8 C19 C16 -1.27(17) . . . . ? C7 C8 C19 C16 176.96(11) . . . . ? C27 N8 C20 C24 179.54(11) . . . . ? C27 N8 C20 C21 -0.37(13) . . . . ? N8 C20 C21 C29 179.91(10) . . . . ? C24 C20 C21 C29 -0.01(17) . . . . ? N8 C20 C21 C23 0.21(12) . . . . ? C24 C20 C21 C23 -179.71(10) . . . . ? C25 C1 C22 C23 -0.48(15) . . . . ? C16 C1 C22 C23 -179.80(9) . . . . ? C1 C22 C23 C27 -0.84(15) . . . . ? C1 C22 C23 C21 -178.85(11) . . . . ? C29 C21 C23 C22 -1.4(2) . . . . ? C20 C21 C23 C22 178.21(11) . . . . ? C29 C21 C23 C27 -179.62(12) . . . . ? C20 C21 C23 C27 0.02(12) . . . . ? N8 C20 C24 C28 -179.97(12) . . . . ? C21 C20 C24 C28 -0.07(17) . . . . ? C22 C1 C25 C26 1.86(17) . . . . ? C16 C1 C25 C26 -178.82(10) . . . . ? C1 C25 C26 C27 -1.78(17) . . . . ? C20 N8 C27 C26 -179.23(12) . . . . ? C20 N8 C27 C23 0.38(13) . . . . ? C25 C26 C27 N8 179.94(11) . . . . ? C25 C26 C27 C23 0.37(17) . . . . ? C22 C23 C27 N8 -178.73(9) . . . . ? C21 C23 C27 N8 -0.24(12) . . . . ? C22 C23 C27 C26 0.92(16) . . . . ? C21 C23 C27 C26 179.41(10) . . . . ? C20 C24 C28 C30 0.01(18) . . . . ? C20 C21 C29 C30 0.14(16) . . . . ? C23 C21 C29 C30 179.74(11) . . . . ? C21 C29 C30 C28 -0.19(17) . . . . ? C24 C28 C30 C29 0.12(18) . . . . ?