#------------------------------------------------------------------------------ #$Date: 2025-03-04 21:28:44 +0200 (Tue, 04 Mar 2025) $ #$Revision: 298154 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573833.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_1573833 loop_ _publ_author_name 'Zhu, Ming' 'Huang, Pei-Zhi' 'Li, Lin-Mei' 'Yang, Yi-Xuan' 'Pan, Lei' 'Wang, Zhi-Jie' 'Ni, Hao-Fei' 'Zhang, Feng-Wen' 'Teri, Gele' 'Zhang, Zhi-Xu' 'Liu, Zunqi' 'Fu, Da-Wei' 'Zhang, Yi' _publ_section_title ; Thermal-responsive luminescence/dielectric responses with reversibly shifted light emissions. ; _journal_issue 9 _journal_name_full 'Chemical science' _journal_page_first 4101 _journal_page_last 4108 _journal_paper_doi 10.1039/d4sc06631f _journal_volume 16 _journal_year 2025 _chemical_formula_moiety 'F6 P, C12 H24 O6, C6 H9 N2' _chemical_formula_sum 'C18 H33 F6 N2 O6 P' _chemical_formula_weight 518.43 _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 geom _atom_sites_solution_primary iterative _audit_creation_date 2024-09-24 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-09-24 deposited with the CCDC. 2025-01-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.165(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.9665(15) _cell_length_b 10.5773(13) _cell_length_c 19.8113(19) _cell_measurement_reflns_used 6756 _cell_measurement_temperature 300.00 _cell_measurement_theta_max 66.91 _cell_measurement_theta_min 4.03 _cell_volume 2468.2(5) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 300.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0828 _diffrn_reflns_av_unetI/netI 0.0417 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 27908 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.530 _diffrn_reflns_theta_min 4.028 _diffrn_source_current 1.1 _diffrn_source_power 0.05500000000000001 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.730 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.5939 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1249 before and 0.0593 after correction. The Ratio of minimum to maximum transmission is 0.7886. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.395 _exptl_crystal_description block _exptl_crystal_F_000 1088 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 1.186 _refine_diff_density_min -0.838 _refine_diff_density_rms 0.102 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 299 _refine_ls_number_reflns 4526 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.999 _refine_ls_R_factor_all 0.1641 _refine_ls_R_factor_gt 0.1246 _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^)+(0.0100P)^2^+18.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2377 _refine_ls_wR_factor_ref 0.2549 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2928 _reflns_number_total 4526 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc06631f2.cif _cod_data_source_block cu_zm_45_2_0m_a _cod_depositor_comments 'Adding full bibliography for 1573833--1573838.cif.' _cod_database_code 1573833 _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_max 0.832 _shelx_estimated_absorpt_t_min 0.806 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C13(H13A,H13B) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C7(H7), C15(H15), C17(H17) 2.c Idealised Me refined as rotating group: N1(H1C,H1D,H1E) ; _shelx_res_file ; TITL cu_ZM_45_2_0m_a.res in P2(1)/n cu_zm_45_2_0m_a.res created by SHELXL-2018/3 at 15:07:28 on 24-Sep-2024 REM Old TITL Integration of ZM_45_2 REM SHELXT solution in P2(1)/n: R1 0.269, Rweak 0.030, Alpha 0.063 REM 0.390 for 273 systematic absences, Orientation as input REM Formula found by SHELXT: C25 F2 N2 O4 P CELL 1.54184 11.9665 10.5773 19.8113 90 100.165 90 ZERR 4 0.0015 0.0013 0.0019 0 0.008 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F N O P UNIT 72 132 24 8 24 4 EQIV $1 1.5-X,-0.5+Y,1.5-Z EQIV $2 0.5-X,-0.5+Y,1.5-Z L.S. 50 PLAN 1 SIZE 0.11 0.12 0.13 TEMP 26.85 CONF HTAB C18 F5_$1 HTAB C18 O1_$2 HTAB N1 O1 HTAB N1 O6 HTAB N1 O5 HTAB N1 O2 HTAB N1 O4 FREE F2 F6 FREE F2 F3 FREE F4 F1 FREE F5 F1 LIST 4 MORE -1 BOND $H htab fmap 2 acta REM REM REM WGHT 0.010000 18.000000 FVAR 0.42229 P1 6 0.819893 0.204018 0.564417 11.00000 0.07574 0.05718 = 0.06000 -0.00680 0.01023 -0.00226 F1 3 0.933130 0.193409 0.610682 11.00000 0.12862 0.14335 = 0.39702 -0.06706 -0.11677 0.03318 F2 3 0.786764 0.080598 0.588012 11.00000 0.40646 0.14736 = 0.23860 0.07077 -0.13387 -0.15922 F3 3 0.699385 0.209331 0.531871 11.00000 0.18385 0.14220 = 0.48266 -0.08849 -0.19522 0.03216 F4 3 0.863252 0.319491 0.540148 11.00000 0.53859 0.22560 = 0.15334 0.10321 -0.12099 -0.27130 F5 3 0.795047 0.282187 0.622745 11.00000 0.16205 0.31840 = 0.30798 -0.22298 0.11236 -0.07506 F6 3 0.835061 0.133744 0.505327 11.00000 0.46279 0.44431 = 0.26451 -0.28344 0.28662 -0.29119 O1 5 0.285524 0.488984 0.665135 11.00000 0.06364 0.05734 = 0.06352 0.00761 0.00427 0.00967 O2 5 0.503473 0.033881 0.745268 11.00000 0.07851 0.06057 = 0.09254 0.02459 0.02532 0.01843 O3 5 0.462200 0.214712 0.842704 11.00000 0.05647 0.09251 = 0.05047 0.01429 -0.00096 -0.00315 O4 5 0.390888 0.064058 0.611829 11.00000 0.09545 0.05943 = 0.07462 -0.01397 0.03032 -0.00181 O5 5 0.406362 0.462571 0.797022 11.00000 0.06681 0.07113 = 0.05357 -0.01374 0.01518 -0.00254 O6 5 0.313247 0.307469 0.564458 11.00000 0.06186 0.08007 = 0.04599 -0.00046 0.00033 -0.00448 C1 1 0.474729 -0.070383 0.701679 11.00000 0.12114 0.05046 = 0.14593 0.00745 0.05177 0.02753 AFIX 23 H1A 2 0.399656 -0.100760 0.705595 11.00000 -1.20000 H1B 2 0.528566 -0.138443 0.714652 11.00000 -1.20000 AFIX 0 C4 1 0.263222 0.515420 0.593564 11.00000 0.07847 0.08494 = 0.07605 0.02881 0.00369 0.02519 AFIX 23 H4A 2 0.331885 0.544716 0.578836 11.00000 -1.20000 H4B 2 0.206069 0.581069 0.583717 11.00000 -1.20000 AFIX 0 C5 1 0.222250 0.397323 0.556483 11.00000 0.06626 0.12117 = 0.06320 0.01342 -0.00858 0.01995 AFIX 23 H5A 2 0.158770 0.362956 0.574938 11.00000 -1.20000 H5B 2 0.196727 0.415391 0.508222 11.00000 -1.20000 AFIX 0 C6 1 0.409119 0.424103 0.866433 11.00000 0.08365 0.09826 = 0.05431 -0.02133 0.02396 -0.01864 AFIX 23 H6A 2 0.335315 0.392110 0.871986 11.00000 -1.20000 H6B 2 0.427723 0.495670 0.896964 11.00000 -1.20000 AFIX 0 C8 1 0.326847 0.596758 0.705025 11.00000 0.06709 0.04572 = 0.11183 -0.00091 0.01482 0.00547 AFIX 23 H8A 2 0.276877 0.668243 0.692084 11.00000 -1.20000 H8B 2 0.401920 0.618838 0.696715 11.00000 -1.20000 AFIX 0 C9 1 0.331842 0.567521 0.778273 11.00000 0.06900 0.06525 = 0.10779 -0.03322 0.02685 -0.00115 AFIX 23 H9A 2 0.359280 0.640605 0.805869 11.00000 -1.20000 H9B 2 0.256474 0.547116 0.786691 11.00000 -1.20000 AFIX 0 C10 1 0.538854 0.111965 0.860308 11.00000 0.06254 0.14199 = 0.07765 0.05261 0.00062 0.01750 AFIX 23 H10A 2 0.541455 0.088753 0.907928 11.00000 -1.20000 H10B 2 0.614624 0.136720 0.854485 11.00000 -1.20000 AFIX 0 C11 1 0.476680 -0.030005 0.628274 11.00000 0.12378 0.06908 = 0.11312 -0.01833 0.04922 0.02143 AFIX 23 H11A 2 0.550437 0.004322 0.624373 11.00000 -1.20000 H11B 2 0.460995 -0.101574 0.597443 11.00000 -1.20000 AFIX 0 C12 1 0.279999 0.192006 0.528407 11.00000 0.08825 0.10547 = 0.05099 -0.01009 0.00784 -0.03765 AFIX 23 H12A 2 0.260169 0.208472 0.479592 11.00000 -1.20000 H12B 2 0.214103 0.156600 0.543855 11.00000 -1.20000 AFIX 0 C14 1 0.376684 0.100848 0.541988 11.00000 0.10582 0.08240 = 0.06980 -0.03057 0.03297 -0.03048 AFIX 23 H14A 2 0.360640 0.027411 0.512546 11.00000 -1.20000 H14B 2 0.445508 0.140433 0.532704 11.00000 -1.20000 AFIX 0 C16 1 0.496329 0.323628 0.883486 11.00000 0.06690 0.12876 = 0.04178 0.00357 0.00222 -0.01733 AFIX 23 H16A 2 0.568916 0.353766 0.874614 11.00000 -1.20000 H16B 2 0.504877 0.302154 0.931726 11.00000 -1.20000 AFIX 0 C18 1 0.499983 0.002808 0.815379 11.00000 0.08275 0.08759 = 0.09178 0.04403 0.01593 0.02677 AFIX 23 H18A 2 0.548451 -0.069531 0.829220 11.00000 -1.20000 H18B 2 0.423048 -0.019517 0.819942 11.00000 -1.20000 AFIX 0 N1 4 0.452330 0.284536 0.698604 11.00000 0.04990 0.04731 = 0.04471 0.00087 0.01076 0.00311 AFIX 137 H1C 2 0.409375 0.301062 0.658136 11.00000 -1.20000 H1D 2 0.433812 0.336804 0.730070 11.00000 -1.20000 H1E 2 0.441026 0.205036 0.710491 11.00000 -1.20000 AFIX 0 N2 4 0.643694 0.685044 0.642305 11.00000 0.07838 0.07029 = 0.15027 0.00111 0.04715 -0.00787 C2 1 0.603074 0.600325 0.595316 11.00000 0.10340 0.07610 = 0.09773 0.01940 0.03966 -0.00080 AFIX 43 H2 2 0.590043 0.625815 0.549673 11.00000 -1.20000 AFIX 0 C3 1 0.598269 0.436290 0.676996 11.00000 0.04245 0.05666 = 0.06766 0.00094 0.01938 0.00334 C7 1 0.578781 0.477120 0.609317 11.00000 0.07407 0.06565 = 0.06728 -0.00078 0.02411 -0.00044 AFIX 43 H7 2 0.549739 0.421934 0.574013 11.00000 -1.20000 AFIX 0 C13 1 0.573007 0.302287 0.693824 11.00000 0.05370 0.06189 = 0.09572 0.01797 0.02582 0.01083 AFIX 23 H13A 2 0.592365 0.246774 0.658653 11.00000 -1.20000 H13B 2 0.619798 0.278972 0.737131 11.00000 -1.20000 AFIX 0 C15 1 0.640922 0.522501 0.725888 11.00000 0.05328 0.10481 = 0.06830 -0.00505 0.01440 -0.00393 AFIX 43 H15 2 0.654686 0.500432 0.772053 11.00000 -1.20000 AFIX 0 C17 1 0.663687 0.645441 0.705129 11.00000 0.05847 0.08764 = 0.11109 -0.03282 0.01663 -0.01326 AFIX 43 H17 2 0.695359 0.702412 0.738901 11.00000 -1.20000 AFIX 0 HKLF 4 REM cu_ZM_45_2_0m_a.res in P2(1)/n REM wR2 = 0.2549, GooF = S = 0.999, Restrained GooF = 0.999 for all data REM R1 = 0.1246 for 2928 Fo > 4sig(Fo) and 0.1641 for all 4526 data REM 299 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds HTAB C18 F5_$1 HTAB C18 O1_$2 HTAB N1 O1 HTAB N1 O6 HTAB N1 O5 HTAB N1 O2 HTAB N1 O4 REM Highest difference peak 1.186, deepest hole -0.838, 1-sigma level 0.102 Q1 1 0.8563 0.0755 0.5410 11.00000 0.05 1.19 ; _shelx_res_checksum 4032 _shelx_hkl_file ; -1 0 0 -0.35 0.22 1 0 0 -0.14 0.30 1 0 0 -0.34 2.68 1 0 0 0.00 0.32 -1 0 0 -0.05 0.36 -1 0 0 0.81 2.33 -1 0 0 -0.14 0.33 2 0 0 15.14 1.41 -2 0 0 15.27 1.49 -2 0 0 17.97 1.83 -2 0 0 14.76 1.09 2 0 0 14.68 6.12 -3 0 0 -0.15 0.67 -3 0 0 1.44 1.31 3 0 0 -0.71 8.90 3 0 0 2.02 8.94 -3 0 0 0.94 1.18 -3 0 0 -0.11 1.01 3 0 0 -1.19 1.05 4 0 0 0.12 1.28 -4 0 0 0.62 1.29 4 0 0 -21.23 13.68 4 0 0 4.96 14.35 -4 0 0 -0.03 0.73 -4 0 0 -0.97 1.26 -4 0 0 -0.17 1.76 5 0 0 29.67 22.93 5 0 0 9.05 23.18 6 0 0 62.43 39.67 -6 0 0 71.40 5.42 -6 0 0 78.79 6.24 -6 0 0 75.70 4.09 6 0 0 57.22 38.48 6 0 0 69.00 4.78 -6 0 0 71.83 3.86 6 0 0 71.20 4.92 -7 0 0 0.36 1.14 -7 0 0 -0.65 1.13 7 0 0 -52.21 62.12 7 0 0 -75.96 66.56 -7 0 0 0.25 0.87 7 0 0 0.55 2.09 -7 0 0 3.77 6.54 7 0 0 -2.40 1.94 -7 0 0 -0.59 4.50 8 0 0 157.26 8.39 -8 0 0 149.13 6.94 8 0 0 158.67 8.84 -8 0 0 152.75 7.58 8 0 0 134.86 8.89 8 0 0 128.74 7.73 -9 0 0 -1.51 0.93 -9 0 0 0.92 1.63 9 0 0 -2.03 2.46 9 0 0 3.10 2.31 9 0 0 -0.12 2.71 9 0 0 1.37 1.89 10 0 0 34.67 3.61 10 0 0 32.79 4.34 10 0 0 33.72 5.31 -10 0 0 37.09 4.15 10 0 0 43.34 5.97 11 0 0 5.68 3.20 11 0 0 -2.15 2.02 -11 0 0 -0.79 2.00 11 0 0 -0.30 1.84 12 0 0 5.42 1.56 12 0 0 7.02 2.39 12 0 0 5.99 2.68 13 0 0 -0.47 0.82 13 0 0 -1.20 1.08 13 0 0 -1.03 1.41 14 0 0 1.54 1.06 14 0 0 2.09 1.43 0 -1 0 0.02 0.25 0 -1 0 -0.13 0.33 0 -1 0 0.97 3.29 0 1 0 0.10 0.19 0 1 0 0.03 0.26 0 1 0 0.02 0.33 -1 -1 0 240.87 9.26 1 -1 0 241.48 16.96 1 -1 0 230.59 9.19 -1 -1 0 242.14 9.23 -1 -1 0 236.98 13.80 -1 1 0 227.07 8.95 -1 1 0 234.09 9.19 -1 1 0 219.72 15.79 1 1 0 239.55 8.99 -1 1 0 216.16 9.36 1 1 0 226.54 13.90 1 1 0 236.57 9.24 1 1 0 228.95 9.09 -2 -1 0 4764.85 178.01 2 -1 0 4349.94 181.11 2 1 0 4648.74 178.36 -2 1 0 4450.09 180.34 -3 -1 0 4785.57 177.98 -3 -1 0 4881.19 178.03 3 -1 0 4867.67 178.07 3 -1 0 4372.36 191.53 3 1 0 4495.09 188.28 3 1 0 4834.00 189.67 -3 1 0 4810.14 190.96 -3 1 0 4773.62 177.82 4 -1 0 164.79 25.92 -4 -1 0 211.55 8.82 -4 -1 0 213.64 9.91 4 -1 0 206.91 9.14 4 -1 0 213.26 9.93 -4 -1 0 208.47 9.74 -4 -1 0 215.59 9.68 4 1 0 204.44 25.38 4 1 0 228.97 29.75 -4 1 0 211.58 9.83 4 1 0 209.21 9.16 -4 1 0 217.52 8.75 -4 1 0 212.82 9.54 -4 1 0 219.13 27.70 -5 -1 0 379.92 16.76 -5 -1 0 388.04 16.65 -5 -1 0 371.01 15.46 5 -1 0 414.92 47.69 5 -1 0 381.46 16.05 -5 -1 0 395.54 17.10 5 1 0 384.65 44.48 -5 1 0 385.07 15.45 -5 1 0 384.82 16.62 5 1 0 384.41 16.04 5 1 0 423.70 43.46 -5 1 0 383.36 16.76 6 -1 0 131.91 7.29 -6 -1 0 143.88 6.82 6 -1 0 148.08 7.62 -6 -1 0 148.57 9.14 -6 -1 0 147.76 6.58 6 -1 0 85.80 48.82 -6 -1 0 148.25 8.25 6 -1 0 157.16 39.72 -6 -1 0 155.11 9.84 -6 1 0 148.36 6.82 6 1 0 147.57 7.53 6 1 0 136.01 7.25 6 1 0 179.83 44.92 -6 1 0 129.57 8.80 -7 -1 0 168.62 7.14 -7 -1 0 153.76 7.48 7 -1 0 156.15 8.51 7 -1 0 140.35 7.90 -7 -1 0 153.02 11.95 7 -1 0 94.73 70.12 7 -1 0 6.90 84.22 -7 1 0 164.09 7.47 -7 1 0 140.49 6.93 7 1 0 166.50 8.51 7 1 0 84.67 68.86 -7 1 0 167.92 11.60 7 1 0 132.42 7.73 7 1 0 -16.34 66.92 8 -1 0 38.13 4.06 -8 -1 0 33.30 3.11 -8 -1 0 32.30 2.87 -8 -1 0 22.62 12.88 8 -1 0 39.12 4.52 8 -1 0 31.37 4.89 8 -1 0 31.73 4.25 8 1 0 34.02 4.18 8 1 0 1.16 16.50 8 1 0 11.93 13.15 -8 1 0 36.55 3.35 8 1 0 37.35 4.30 8 1 0 39.01 5.52 8 1 0 25.50 3.39 -9 -1 0 42.73 3.35 9 -1 0 46.69 5.44 9 -1 0 48.40 4.37 -9 -1 0 43.97 4.14 9 -1 0 47.59 5.08 9 -1 0 42.07 4.87 9 1 0 43.80 4.14 9 1 0 39.60 4.95 -9 1 0 44.69 3.99 9 1 0 48.20 6.36 9 1 0 48.17 4.52 10 -1 0 2.91 2.30 10 -1 0 5.41 2.30 10 -1 0 0.03 2.57 10 -1 0 1.93 2.87 -10 -1 0 3.68 2.26 10 1 0 2.50 2.99 10 1 0 0.53 2.76 10 1 0 4.83 1.21 10 1 0 3.49 2.42 -10 1 0 6.13 2.27 11 -1 0 25.36 4.74 11 -1 0 22.02 3.62 11 -1 0 16.76 3.82 11 1 0 15.20 3.13 11 1 0 15.45 3.75 11 1 0 20.48 4.40 -11 1 0 23.74 3.54 12 -1 0 1.66 1.46 12 -1 0 2.74 1.82 12 -1 0 0.05 1.89 12 1 0 1.56 2.15 12 1 0 -0.08 0.79 12 1 0 1.99 1.82 13 -1 0 1.41 0.99 13 -1 0 4.74 1.74 13 -1 0 2.29 2.04 13 1 0 -1.59 1.07 13 1 0 1.25 1.91 14 -1 0 1.28 1.03 14 -1 0 1.24 0.92 14 -1 0 1.74 0.67 14 1 0 1.02 0.84 14 1 0 -0.48 0.90 0 -2 0 72.21 10.94 0 -2 0 78.70 3.55 0 -2 0 74.66 3.40 0 -2 0 79.44 3.57 0 2 0 79.17 3.60 0 2 0 76.50 3.25 0 2 0 75.57 3.83 1 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10 24.83 3.34 4 -5 -10 27.73 1.86 4 5 -10 17.75 3.83 4 5 -10 28.10 3.59 4 5 -10 29.68 3.91 -3 -5 10 156.82 7.61 -3 -5 10 152.87 7.99 3 5 -10 160.49 8.43 3 5 -10 149.06 10.22 3 5 -10 148.90 8.25 -2 -5 10 0.22 1.67 -2 -5 10 2.00 1.49 -2 -5 10 -0.56 0.67 2 -5 -10 0.46 0.82 2 5 -10 -2.89 1.90 2 5 -10 -1.80 1.62 2 5 -10 0.56 1.92 1 -5 -10 398.22 15.52 -1 -5 10 402.06 16.49 -1 -5 10 394.61 17.14 1 5 -10 358.32 19.39 1 5 -10 423.40 19.09 1 5 -10 387.97 17.04 0 -5 10 5.93 2.21 0 -5 10 3.54 2.24 0 -5 -10 3.86 1.07 0 -5 10 3.94 1.67 0 5 -10 2.00 2.23 0 5 -10 4.47 2.01 0 5 -10 4.94 2.49 1 -5 10 169.58 8.94 -1 -5 -10 162.06 7.79 1 -5 10 159.50 7.81 1 -5 10 169.48 8.77 -1 5 -10 152.87 8.86 -1 5 -10 158.53 8.31 2 -5 10 0.57 1.40 -2 -5 -10 0.03 1.25 2 -5 10 0.86 0.82 2 -5 10 0.14 1.80 2 -5 10 -0.88 1.77 -2 5 -10 -1.00 2.30 -2 5 -10 -0.24 1.45 -2 5 -10 -0.64 1.69 3 -5 10 316.35 14.28 3 -5 10 307.67 14.44 3 -5 10 304.82 13.12 -3 -5 -10 287.56 12.96 -3 -5 -10 319.46 14.44 -3 5 -10 304.80 13.68 -3 5 -10 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-1 -21 1.58 1.53 -5 -1 21 0.23 0.95 5 1 -21 -0.63 1.58 4 -1 -21 1.50 1.63 -4 -1 21 0.14 0.68 4 1 -21 -0.68 1.61 3 -1 -21 27.27 3.05 3 1 -21 17.71 2.75 2 -1 -21 -1.59 1.31 -2 -1 21 0.09 1.37 2 1 -21 -1.32 1.29 -1 -1 21 3.20 1.60 1 -1 -21 4.32 1.69 1 1 -21 6.35 1.97 0 -1 21 3.08 1.44 0 -1 -21 0.71 1.36 0 1 -21 1.29 1.47 -1 -1 -21 2.21 1.41 1 -1 21 2.20 1.33 -1 1 -21 2.31 1.47 2 -1 21 1.83 1.10 -2 -1 -21 3.19 1.38 -2 1 -21 0.52 1.31 3 -1 21 -0.17 0.68 -3 -1 -21 1.62 1.17 -3 1 -21 1.82 1.19 -4 -1 -21 0.42 0.95 -4 1 -21 1.10 1.02 8 2 -21 -2.18 1.40 -7 -2 21 4.93 1.23 7 -2 -21 10.87 2.05 7 2 -21 4.94 1.94 -6 -2 21 -0.66 0.95 6 -2 -21 4.14 1.65 6 2 -21 -0.72 1.56 -5 -2 21 6.64 1.55 5 -2 -21 11.61 2.00 5 2 -21 6.99 2.26 -4 -2 21 0.71 1.02 4 2 -21 -1.56 1.49 -3 -2 21 -0.11 0.58 3 2 -21 -0.96 1.34 -2 -2 21 -2.00 0.77 2 -2 -21 1.92 1.33 -2 -2 21 1.04 1.39 2 2 -21 -0.09 1.55 1 -2 -21 11.42 2.04 -1 -2 21 16.51 2.55 1 2 -21 12.60 2.39 0 -2 21 1.11 1.24 0 -2 -21 -0.02 1.28 0 2 -21 0.74 1.44 1 -2 21 0.47 1.02 -1 -2 -21 1.91 1.27 -1 2 -21 0.33 1.33 -2 -2 -21 1.01 1.13 2 -2 21 0.06 0.96 -2 2 -21 1.61 1.36 3 -2 21 1.67 0.87 -3 -2 -21 1.73 1.13 -3 2 -21 3.78 1.43 -4 -2 -21 1.80 1.03 4 -2 21 1.01 1.29 -4 2 -21 1.47 1.12 8 3 -21 -2.26 1.63 -7 -3 21 -0.32 0.81 7 3 -21 -4.01 1.47 -6 -3 21 -0.13 0.87 6 3 -21 -1.62 1.59 -5 -3 21 -0.45 0.87 5 3 -21 -1.40 1.50 -4 -3 21 -0.46 0.97 4 3 -21 -0.15 1.68 -3 -3 21 0.79 1.00 -3 -3 21 0.19 1.26 3 3 -21 0.09 1.58 -2 -3 21 -0.25 0.53 -2 -3 21 -1.07 1.16 2 3 -21 0.54 1.48 -1 -3 21 3.40 1.61 1 3 -21 1.62 1.65 0 -3 21 5.62 1.57 0 3 -21 4.13 1.60 -1 -3 -21 -1.24 1.15 1 -3 21 0.40 1.06 -1 3 -21 0.83 1.40 2 -3 21 0.92 0.96 -2 -3 -21 -0.48 1.09 -2 3 -21 0.52 1.29 -3 -3 -21 0.23 1.49 3 -3 21 0.23 0.74 -3 3 -21 2.15 1.28 -7 -4 21 0.48 0.77 7 4 -21 -0.44 2.00 -6 -4 21 0.85 0.88 6 4 -21 -0.87 1.71 -5 -4 21 0.91 0.96 5 4 -21 -2.22 1.55 -4 -4 21 2.50 1.13 4 4 -21 0.79 1.70 -3 -4 21 1.99 1.39 -3 -4 21 2.03 1.03 3 4 -21 1.08 1.64 -2 -4 21 4.17 1.07 -2 -4 21 5.41 1.68 2 4 -21 5.83 2.08 -1 -4 21 0.05 1.20 -1 -4 21 -0.90 0.53 1 4 -21 1.02 1.51 0 -4 21 1.11 1.14 0 4 -21 0.53 1.31 1 -4 21 0.29 0.89 -1 4 -21 0.83 1.32 2 -4 21 0.26 0.78 -2 4 -21 1.11 1.26 -6 -5 21 0.01 0.79 6 5 -21 3.19 2.42 -5 -5 21 1.07 0.81 5 5 -21 -0.47 2.14 -4 -5 21 -0.40 0.75 4 5 -21 -1.33 1.90 -3 -5 21 0.24 0.82 3 5 -21 0.53 1.82 -2 -5 21 0.14 0.97 -2 -5 21 -0.01 0.68 2 5 -21 0.21 1.70 -1 -5 21 -0.01 1.00 -1 -5 21 -0.40 0.61 1 5 -21 0.10 1.52 0 -5 21 3.35 1.20 0 5 -21 2.36 1.70 1 -5 21 4.49 1.19 -1 5 -21 9.55 2.08 -3 -6 21 1.18 0.71 3 6 -21 4.41 2.13 -2 -6 21 0.77 0.59 -2 -6 21 0.76 0.74 2 6 -21 5.63 2.15 7 0 -22 -0.26 1.42 6 0 -22 6.33 1.72 5 0 -22 1.15 1.35 4 0 -22 0.03 1.37 3 0 -22 -1.65 1.17 2 0 -22 -0.01 1.25 1 0 -22 -0.42 1.24 0 0 -22 27.60 2.99 -1 0 -22 -0.84 1.05 -2 0 -22 1.26 1.10 -3 0 -22 0.03 0.98 7 -1 -22 1.21 1.67 7 1 -22 -1.30 1.39 6 -1 -22 6.02 1.78 6 1 -22 4.10 1.71 5 -1 -22 3.56 1.52 5 1 -22 0.95 1.48 4 -1 -22 8.38 1.85 4 1 -22 1.52 1.62 3 -1 -22 3.24 1.42 3 1 -22 -0.59 1.31 2 -1 -22 4.29 1.59 2 1 -22 7.50 1.88 1 -1 -22 3.92 1.47 1 1 -22 2.32 1.47 0 -1 -22 5.03 1.44 0 1 -22 4.38 1.60 -1 -1 -22 -0.32 1.01 -1 1 -22 0.05 1.12 -2 -1 -22 5.95 1.42 -2 1 -22 5.51 1.49 -3 -1 -22 -0.01 0.93 -3 1 -22 0.10 0.96 7 2 -22 -0.13 1.43 6 2 -22 13.62 2.34 -5 -2 22 2.42 0.96 5 2 -22 4.03 1.73 -4 -2 22 -0.81 0.61 4 2 -22 -0.52 1.50 3 2 -22 1.03 1.61 2 2 -22 -0.80 1.24 -1 -2 22 -0.52 0.95 1 -2 -22 0.13 1.16 1 2 -22 2.00 1.54 0 -2 22 14.15 2.00 0 -2 -22 13.38 1.93 0 2 -22 13.64 2.06 -1 -2 -22 3.63 1.32 1 -2 22 1.86 0.98 -1 2 -22 2.96 1.33 -2 -2 -22 2.03 1.23 2 -2 22 0.43 0.76 -2 2 -22 1.88 1.27 -6 -3 22 1.00 0.74 6 3 -22 -0.17 1.47 -5 -3 22 2.08 0.87 5 3 -22 1.71 1.61 -4 -3 22 0.63 0.78 4 3 -22 -0.62 1.40 3 3 -22 1.86 1.62 -2 -3 22 3.60 1.35 2 3 -22 2.81 1.65 -1 -3 22 5.06 1.35 1 3 -22 11.97 2.11 0 -3 22 2.08 1.11 0 3 -22 0.91 1.27 1 -3 22 -0.58 0.70 -1 3 -22 1.61 1.29 2 -3 22 1.64 0.78 -2 3 -22 3.43 1.30 -5 -4 22 3.85 0.91 5 4 -22 2.73 1.90 4 4 -22 4.74 1.98 -3 -4 22 0.50 0.69 3 4 -22 0.77 1.59 -2 -4 22 0.60 0.91 2 4 -22 0.31 1.42 -1 -4 22 -0.59 0.73 1 4 -22 -0.58 1.28 0 -4 22 6.53 1.37 0 4 -22 6.78 1.72 5 0 -23 3.02 1.31 4 0 -23 -1.85 1.07 3 0 -23 -0.15 1.18 2 0 -23 0.11 1.03 1 0 -23 4.84 1.39 0 0 -23 -0.29 0.97 -1 0 -23 3.29 1.19 6 1 -23 -1.26 1.27 5 1 -23 5.32 1.61 4 1 -23 -2.37 1.12 3 1 -23 1.37 1.40 2 -1 -23 2.60 1.28 2 1 -23 0.44 1.15 1 -1 -23 1.90 1.22 1 1 -23 2.06 1.27 0 -1 -23 0.01 1.10 0 1 -23 0.87 1.14 -1 1 -23 5.93 1.35 5 2 -23 3.80 1.54 4 2 -23 2.00 1.44 3 2 -23 3.21 1.52 2 2 -23 0.95 1.38 1 2 -23 1.09 1.15 0 2 -23 -0.01 0.97 4 3 -23 0.81 1.40 3 3 -23 -0.05 1.24 2 3 -23 4.12 1.50 1 3 -23 -0.69 1.14 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 49903 _olex2_submission_special_instructions 'No special instructions were received' 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 P1 P 0.81989(12) 0.20402(13) 0.56442(7) 0.0645(4) Uani 1 1 d . . . . . F1 F 0.9331(4) 0.1934(6) 0.6107(4) 0.243(3) Uani 1 1 d . . . . . F2 F 0.7868(7) 0.0806(5) 0.5880(4) 0.287(4) Uani 1 1 d . . . . . F3 F 0.6994(5) 0.2093(6) 0.5319(4) 0.300(4) Uani 1 1 d . . . . . F4 F 0.8633(7) 0.3195(5) 0.5401(3) 0.328(3) Uani 1 1 d . . . . . F5 F 0.7950(5) 0.2822(7) 0.6227(3) 0.254(3) Uani 1 1 d . . . . . F6 F 0.8351(6) 0.1337(7) 0.5053(3) 0.364(3) Uani 1 1 d . . . . . O1 O 0.2855(3) 0.4890(3) 0.66514(16) 0.0623(9) Uani 1 1 d . . . . . O2 O 0.5035(3) 0.0339(3) 0.74527(19) 0.0760(11) Uani 1 1 d . . . . . O3 O 0.4622(3) 0.2147(4) 0.84270(16) 0.0677(10) Uani 1 1 d . . . . . O4 O 0.3909(3) 0.0641(3) 0.61183(18) 0.0746(11) Uani 1 1 d . . . . . O5 O 0.4064(3) 0.4626(3) 0.79702(15) 0.0633(9) Uani 1 1 d . . . . . O6 O 0.3132(3) 0.3075(3) 0.56446(15) 0.0638(9) Uani 1 1 d . . . . . C1 C 0.4747(6) -0.0704(5) 0.7017(4) 0.102(2) Uani 1 1 d . . . . . H1A H 0.399656 -0.100760 0.705595 0.123 Uiso 1 1 calc R U . . . H1B H 0.528566 -0.138443 0.714652 0.123 Uiso 1 1 calc R U . . . C4 C 0.2632(5) 0.5154(6) 0.5936(3) 0.0810(17) Uani 1 1 d . . . . . H4A H 0.331885 0.544716 0.578836 0.097 Uiso 1 1 calc R U . . . H4B H 0.206069 0.581069 0.583717 0.097 Uiso 1 1 calc R U . . . C5 C 0.2223(5) 0.3973(6) 0.5565(3) 0.0860(19) Uani 1 1 d . . . . . H5A H 0.158770 0.362956 0.574938 0.103 Uiso 1 1 calc R U . . . H5B H 0.196727 0.415391 0.508222 0.103 Uiso 1 1 calc R U . . . C6 C 0.4091(5) 0.4241(6) 0.8664(2) 0.0773(17) Uani 1 1 d . . . . . H6A H 0.335315 0.392110 0.871986 0.093 Uiso 1 1 calc R U . . . H6B H 0.427723 0.495670 0.896964 0.093 Uiso 1 1 calc R U . . . C8 C 0.3268(5) 0.5968(5) 0.7050(3) 0.0750(17) Uani 1 1 d . . . . . H8A H 0.276877 0.668243 0.692084 0.090 Uiso 1 1 calc R U . . . H8B H 0.401920 0.618838 0.696715 0.090 Uiso 1 1 calc R U . . . C9 C 0.3318(5) 0.5675(5) 0.7783(3) 0.0793(17) Uani 1 1 d . . . . . H9A H 0.359280 0.640605 0.805869 0.095 Uiso 1 1 calc R U . . . H9B H 0.256474 0.547116 0.786691 0.095 Uiso 1 1 calc R U . . . C10 C 0.5389(5) 0.1120(7) 0.8603(3) 0.095(2) Uani 1 1 d . . . . . H10A H 0.541455 0.088753 0.907928 0.115 Uiso 1 1 calc R U . . . H10B H 0.614624 0.136720 0.854485 0.115 Uiso 1 1 calc R U . . . C11 C 0.4767(6) -0.0300(6) 0.6283(3) 0.099(2) Uani 1 1 d . . . . . H11A H 0.550437 0.004322 0.624373 0.118 Uiso 1 1 calc R U . . . H11B H 0.460995 -0.101574 0.597443 0.118 Uiso 1 1 calc R U . . . C12 C 0.2800(5) 0.1920(6) 0.5284(3) 0.0821(18) Uani 1 1 d . . . . . H12A H 0.260169 0.208472 0.479592 0.099 Uiso 1 1 calc R U . . . H12B H 0.214103 0.156600 0.543855 0.099 Uiso 1 1 calc R U . . . C14 C 0.3767(5) 0.1008(6) 0.5420(3) 0.0839(17) Uani 1 1 d . . . . . H14A H 0.360640 0.027411 0.512546 0.101 Uiso 1 1 calc R U . . . H14B H 0.445508 0.140433 0.532704 0.101 Uiso 1 1 calc R U . . . C16 C 0.4963(4) 0.3236(6) 0.8835(2) 0.0800(18) Uani 1 1 d . . . . . H16A H 0.568916 0.353766 0.874614 0.096 Uiso 1 1 calc R U . . . H16B H 0.504877 0.302154 0.931726 0.096 Uiso 1 1 calc R U . . . C18 C 0.5000(5) 0.0028(6) 0.8154(3) 0.0873(18) Uani 1 1 d . . . . . H18A H 0.548451 -0.069531 0.829220 0.105 Uiso 1 1 calc R U . . . H18B H 0.423048 -0.019517 0.819942 0.105 Uiso 1 1 calc R U . . . N1 N 0.4523(3) 0.2845(3) 0.69860(17) 0.0470(9) Uani 1 1 d . . . . . H1C H 0.409375 0.301062 0.658136 0.056 Uiso 1 1 calc R U . . . H1D H 0.433812 0.336804 0.730070 0.056 Uiso 1 1 calc R U . . . H1E H 0.441026 0.205036 0.710491 0.056 Uiso 1 1 calc R U . . . N2 N 0.6437(4) 0.6850(5) 0.6423(3) 0.0964(17) Uani 1 1 d . . . . . C2 C 0.6031(5) 0.6003(6) 0.5953(3) 0.0898(19) Uani 1 1 d . . . . . H2 H 0.590043 0.625815 0.549673 0.108 Uiso 1 1 calc R U . . . C3 C 0.5983(3) 0.4363(4) 0.6770(2) 0.0544(12) Uani 1 1 d . . . . . C7 C 0.5788(4) 0.4771(5) 0.6093(3) 0.0676(14) Uani 1 1 d . . . . . H7 H 0.549739 0.421934 0.574013 0.081 Uiso 1 1 calc R U . . . C13 C 0.5730(4) 0.3023(5) 0.6938(3) 0.0689(14) Uani 1 1 d . . . . . H13A H 0.592365 0.246774 0.658653 0.083 Uiso 1 1 calc R U . . . H13B H 0.619798 0.278972 0.737131 0.083 Uiso 1 1 calc R U . . . C15 C 0.6409(4) 0.5225(6) 0.7259(3) 0.0750(17) Uani 1 1 d . . . . . H15 H 0.654686 0.500432 0.772053 0.090 Uiso 1 1 calc R U . . . C17 C 0.6637(4) 0.6454(6) 0.7051(3) 0.0855(19) Uani 1 1 d . . . . . H17 H 0.695359 0.702412 0.738901 0.103 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 P1 0.0757(8) 0.0572(7) 0.0600(7) -0.0068(6) 0.0102(6) -0.0023(7) F1 0.129(3) 0.143(4) 0.397(8) -0.067(5) -0.117(4) 0.033(3) F2 0.406(8) 0.147(4) 0.239(6) 0.071(4) -0.134(6) -0.159(4) F3 0.184(4) 0.142(5) 0.483(9) -0.088(6) -0.195(4) 0.032(4) F4 0.539(8) 0.226(4) 0.153(4) 0.103(3) -0.121(5) -0.271(4) F5 0.162(4) 0.318(6) 0.308(5) -0.223(4) 0.112(3) -0.075(4) F6 0.463(6) 0.444(7) 0.265(3) -0.283(3) 0.287(3) -0.291(5) O1 0.0636(18) 0.0573(18) 0.0635(18) 0.0076(16) 0.0043(15) 0.0097(16) O2 0.079(2) 0.0606(19) 0.093(2) 0.0246(18) 0.0253(18) 0.0184(17) O3 0.0565(18) 0.093(2) 0.0505(16) 0.0143(17) -0.0010(14) -0.0032(18) O4 0.095(2) 0.059(2) 0.075(2) -0.0140(17) 0.0303(18) -0.0018(19) O5 0.0668(18) 0.071(2) 0.0536(16) -0.0137(16) 0.0152(14) -0.0025(17) O6 0.0619(18) 0.080(2) 0.0460(15) -0.0005(16) 0.0003(14) -0.0045(18) C1 0.121(5) 0.050(3) 0.146(5) 0.007(3) 0.052(4) 0.028(3) C4 0.078(3) 0.085(4) 0.076(3) 0.029(3) 0.004(3) 0.025(3) C5 0.066(3) 0.121(5) 0.063(3) 0.013(3) -0.009(3) 0.020(3) C6 0.084(3) 0.098(4) 0.054(3) -0.021(3) 0.024(2) -0.019(3) C8 0.067(3) 0.046(3) 0.112(4) -0.001(3) 0.015(3) 0.005(2) C9 0.069(3) 0.065(3) 0.108(4) -0.033(3) 0.027(3) -0.001(3) C10 0.063(3) 0.142(5) 0.078(3) 0.053(3) 0.001(3) 0.018(3) C11 0.124(5) 0.069(3) 0.113(4) -0.018(3) 0.049(3) 0.021(3) C12 0.088(3) 0.105(4) 0.051(3) -0.010(3) 0.008(3) -0.038(3) C14 0.106(4) 0.082(3) 0.070(3) -0.031(3) 0.033(3) -0.030(3) C16 0.067(3) 0.129(5) 0.042(2) 0.004(3) 0.002(2) -0.017(3) C18 0.083(3) 0.088(4) 0.092(4) 0.044(3) 0.016(3) 0.027(3) N1 0.0499(18) 0.0473(18) 0.0447(17) 0.0009(16) 0.0108(14) 0.0031(16) N2 0.078(3) 0.070(3) 0.150(4) 0.001(3) 0.047(3) -0.008(3) C2 0.103(4) 0.076(4) 0.098(4) 0.019(3) 0.040(3) -0.001(3) C3 0.042(2) 0.057(3) 0.068(3) 0.001(2) 0.0194(19) 0.0033(19) C7 0.074(3) 0.066(3) 0.067(3) -0.001(3) 0.024(2) 0.000(3) C13 0.054(2) 0.062(3) 0.096(3) 0.018(3) 0.026(2) 0.011(2) C15 0.053(3) 0.105(4) 0.068(3) -0.005(3) 0.014(2) -0.004(3) C17 0.058(3) 0.088(4) 0.111(4) -0.033(3) 0.017(3) -0.013(3) 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' F F 0.0727 0.0534 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 F2 P1 F1 90.3(4) . . ? F2 P1 F3 82.8(4) . . ? F2 P1 F5 98.3(4) . . ? F3 P1 F1 168.3(5) . . ? F3 P1 F5 90.2(4) . . ? F4 P1 F1 85.9(4) . . ? F4 P1 F2 174.1(5) . . ? F4 P1 F3 101.8(4) . . ? F4 P1 F5 85.5(4) . . ? F5 P1 F1 81.4(4) . . ? F6 P1 F1 103.3(4) . . ? F6 P1 F2 83.0(4) . . ? F6 P1 F3 85.2(4) . . ? F6 P1 F4 93.6(4) . . ? F6 P1 F5 175.1(4) . . ? C4 O1 C8 112.4(4) . . ? C1 O2 C18 111.7(4) . . ? C16 O3 C10 111.7(4) . . ? C14 O4 C11 111.8(4) . . ? C6 O5 C9 112.2(4) . . ? C5 O6 C12 111.8(4) . . ? O2 C1 H1A 109.9 . . ? O2 C1 H1B 109.9 . . ? O2 C1 C11 108.9(5) . . ? H1A C1 H1B 108.3 . . ? C11 C1 H1A 109.9 . . ? C11 C1 H1B 109.9 . . ? O1 C4 H4A 110.0 . . ? O1 C4 H4B 110.0 . . ? O1 C4 C5 108.3(5) . . ? H4A C4 H4B 108.4 . . ? C5 C4 H4A 110.0 . . ? C5 C4 H4B 110.0 . . ? O6 C5 C4 108.9(4) . . ? O6 C5 H5A 109.9 . . ? O6 C5 H5B 109.9 . . ? C4 C5 H5A 109.9 . . ? C4 C5 H5B 109.9 . . ? H5A C5 H5B 108.3 . . ? O5 C6 H6A 110.0 . . ? O5 C6 H6B 110.0 . . ? O5 C6 C16 108.6(4) . . ? H6A C6 H6B 108.4 . . ? C16 C6 H6A 110.0 . . ? C16 C6 H6B 110.0 . . ? O1 C8 H8A 109.9 . . ? O1 C8 H8B 109.9 . . ? O1 C8 C9 109.1(4) . . ? H8A C8 H8B 108.3 . . ? C9 C8 H8A 109.9 . . ? C9 C8 H8B 109.9 . . ? O5 C9 C8 109.5(4) . . ? O5 C9 H9A 109.8 . . ? O5 C9 H9B 109.8 . . ? C8 C9 H9A 109.8 . . ? C8 C9 H9B 109.8 . . ? H9A C9 H9B 108.2 . . ? O3 C10 H10A 109.9 . . ? O3 C10 H10B 109.9 . . ? O3 C10 C18 109.1(4) . . ? H10A C10 H10B 108.3 . . ? C18 C10 H10A 109.9 . . ? C18 C10 H10B 109.9 . . ? O4 C11 C1 106.4(5) . . ? O4 C11 H11A 110.4 . . ? O4 C11 H11B 110.4 . . ? C1 C11 H11A 110.4 . . ? C1 C11 H11B 110.4 . . ? H11A C11 H11B 108.6 . . ? O6 C12 H12A 109.9 . . ? O6 C12 H12B 109.9 . . ? O6 C12 C14 108.8(4) . . ? H12A C12 H12B 108.3 . . ? C14 C12 H12A 109.9 . . ? C14 C12 H12B 109.9 . . ? O4 C14 C12 108.0(4) . . ? O4 C14 H14A 110.1 . . ? O4 C14 H14B 110.1 . . ? C12 C14 H14A 110.1 . . ? C12 C14 H14B 110.1 . . ? H14A C14 H14B 108.4 . . ? O3 C16 C6 109.3(4) . . ? O3 C16 H16A 109.8 . . ? O3 C16 H16B 109.8 . . ? C6 C16 H16A 109.8 . . ? C6 C16 H16B 109.8 . . ? H16A C16 H16B 108.3 . . ? O2 C18 C10 110.1(5) . . ? O2 C18 H18A 109.6 . . ? O2 C18 H18B 109.6 . . ? C10 C18 H18A 109.6 . . ? C10 C18 H18B 109.6 . . ? H18A C18 H18B 108.2 . . ? H1C N1 H1D 109.5 . . ? H1C N1 H1E 109.5 . . ? H1D N1 H1E 109.5 . . ? C13 N1 H1C 109.5 . . ? C13 N1 H1D 109.5 . . ? C13 N1 H1E 109.5 . . ? C17 N2 C2 116.1(6) . . ? N2 C2 H2 117.8 . . ? N2 C2 C7 124.4(6) . . ? C7 C2 H2 117.8 . . ? C7 C3 C13 120.2(4) . . ? C15 C3 C7 117.2(5) . . ? C15 C3 C13 122.7(5) . . ? C2 C7 C3 119.0(5) . . ? C2 C7 H7 120.5 . . ? C3 C7 H7 120.5 . . ? N1 C13 C3 111.9(4) . . ? N1 C13 H13A 109.2 . . ? N1 C13 H13B 109.2 . . ? C3 C13 H13A 109.2 . . ? C3 C13 H13B 109.2 . . ? H13A C13 H13B 107.9 . . ? C3 C15 H15 120.7 . . ? C3 C15 C17 118.6(5) . . ? C17 C15 H15 120.7 . . ? N2 C17 C15 124.6(6) . . ? N2 C17 H17 117.7 . . ? C15 C17 H17 117.7 . . ? 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 P1 F1 1.500(5) . ? P1 F2 1.465(6) . ? P1 F3 1.473(5) . ? P1 F4 1.442(5) . ? P1 F5 1.493(6) . ? P1 F6 1.425(5) . ? O1 C4 1.423(6) . ? O1 C8 1.425(6) . ? O2 C1 1.405(7) . ? O2 C18 1.435(6) . ? O3 C10 1.425(7) . ? O3 C16 1.425(7) . ? O4 C11 1.425(7) . ? O4 C14 1.418(6) . ? O5 C6 1.429(6) . ? O5 C9 1.431(6) . ? O6 C5 1.433(7) . ? O6 C12 1.435(6) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C11 1.520(9) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 C5 1.488(8) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C16 1.486(8) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.475(8) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C18 1.482(9) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C14 1.494(8) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? N1 H1C 0.8900 . ? N1 H1D 0.8900 . ? N1 H1E 0.8900 . ? N1 C13 1.476(6) . ? N2 C2 1.321(8) . ? N2 C17 1.295(8) . ? C2 H2 0.9300 . ? C2 C7 1.374(8) . ? C3 C7 1.389(7) . ? C3 C13 1.499(7) . ? C3 C15 1.362(7) . ? C7 H7 0.9300 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C15 H15 0.9300 . ? C15 C17 1.405(9) . ? C17 H17 0.9300 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C18 H18A F5 0.97 2.50 3.450(8) 166.7 2_646 yes C18 H18B O1 0.97 2.57 3.508(7) 163.9 2_546 yes N1 H1C O1 0.89 2.50 2.938(5) 111.1 . yes N1 H1C O6 0.89 2.00 2.886(4) 170.6 . yes N1 H1D O5 0.89 1.95 2.834(5) 173.9 . yes N1 H1E O2 0.89 2.03 2.839(5) 150.2 . yes N1 H1E O4 0.89 2.45 2.913(5) 113.1 . yes 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 O1 C4 C5 O6 -67.2(6) . . . . ? O1 C8 C9 O5 59.9(5) . . . . ? O2 C1 C11 O4 -63.1(6) . . . . ? O3 C10 C18 O2 63.5(6) . . . . ? O5 C6 C16 O3 -65.1(5) . . . . ? O6 C12 C14 O4 68.8(5) . . . . ? C1 O2 C18 C10 175.9(5) . . . . ? C4 O1 C8 C9 171.8(4) . . . . ? C5 O6 C12 C14 -177.1(4) . . . . ? C6 O5 C9 C8 -176.1(4) . . . . ? C8 O1 C4 C5 179.2(4) . . . . ? C9 O5 C6 C16 -174.6(4) . . . . ? C10 O3 C16 C6 -175.9(4) . . . . ? C11 O4 C14 C12 175.9(5) . . . . ? C12 O6 C5 C4 -178.6(4) . . . . ? C14 O4 C11 C1 -174.3(5) . . . . ? C16 O3 C10 C18 -179.0(4) . . . . ? C18 O2 C1 C11 178.3(5) . . . . ? N2 C2 C7 C3 -0.5(9) . . . . ? C2 N2 C17 C15 -2.7(9) . . . . ? C3 C15 C17 N2 2.3(9) . . . . ? C7 C3 C13 N1 -83.9(6) . . . . ? C7 C3 C15 C17 -0.8(7) . . . . ? C13 C3 C7 C2 -179.8(5) . . . . ? C13 C3 C15 C17 179.0(5) . . . . ? C15 C3 C7 C2 0.0(7) . . . . ? C15 C3 C13 N1 96.4(5) . . . . ? C17 N2 C2 C7 1.8(9) . . . . ?