#------------------------------------------------------------------------------ #$Date: 2019-02-23 01:24:51 +0200 (Sat, 23 Feb 2019) $ #$Revision: 213799 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/06/1550637.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_1550637 loop_ _publ_author_name 'Valverde-Mu\~noz, Francisco Javier' 'Seredyuk, Maksym' 'Meneses-S\'anchez, Manuel' 'Mu\~noz, M. Carmen' 'Bartual-Murgui, Carlos' 'Real Cabezos, Jos\'e Antonio A' _publ_section_title ; Discrimination between two memory channels by molecular alloying in a doubly bistable spin crossover material ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC05256E _journal_year 2019 _chemical_formula_moiety 'As0.73 F6 P0.27, As0.72 F6 P0.28, C30 H48 Fe N10' _chemical_formula_sum 'C30 H48 As1.44 F12 Fe N10 P0.56' _chemical_formula_weight 958.08 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2018-10-08 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2018-11-19 deposited with the CCDC. 2019-02-22 downloaded from the CCDC. ; _cell_angle_alpha 91.520(11) _cell_angle_beta 100.995(12) _cell_angle_gamma 98.955(16) _cell_formula_units_Z 2 _cell_length_a 9.411(3) _cell_length_b 10.309(3) _cell_length_c 22.379(5) _cell_measurement_reflns_used 9940 _cell_measurement_temperature 230(2) _cell_measurement_theta_max 27.445 _cell_measurement_theta_min 2.248 _cell_volume 2101.8(10) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 229.99 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.991 _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 0.0707 _diffrn_reflns_av_unetI/netI 0.0537 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 55575 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.330 _diffrn_reflns_theta_min 2.244 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.597 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1201 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.8286. The \l/2 correction factor is Not present.' _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.514 _exptl_crystal_description plate _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.850 _refine_diff_density_min -0.553 _refine_diff_density_rms 0.069 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 507 _refine_ls_number_reflns 10380 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0851 _refine_ls_R_factor_gt 0.0557 _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^)+(0.0647P)^2^+2.0829P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1388 _refine_ls_wR_factor_ref 0.1560 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7254 _reflns_number_total 10380 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc05256e2.cif _cod_data_source_block mo_mm552__230k_0m _cod_original_cell_volume 2101.8(11) _cod_database_code 1550637 _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 0.969 _shelx_estimated_absorpt_t_min 0.796 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Shared sites {As2, P2} {As1, P1} 3. Uiso/Uaniso restraints and constraints Uanis(As2) = Uanis(P2) Uanis(As1) = Uanis(P1) 4. Others Sof(P2)=1-FVAR(1) Sof(As2)=FVAR(1) Sof(P1)=1-FVAR(2) Sof(As1)=FVAR(2) 5.a Secondary CH2 refined with riding coordinates: C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A, H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B) 5.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22) 5.c Idealised Me refined as rotating group: C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C) ; _shelx_res_file ; TITL mo_mm552__230k_0m_a.res in P-1 mo_mm552__230k_0m.res created by SHELXL-2018/3 at 12:49:13 on 08-Oct-2018 REM Old TITL Integration of MM552__230K REM SHELXT solution in P-1: R1 0.192, Rweak 0.018, Alpha 0.073 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C51 Br3 CELL 0.71073 9.4113 10.3087 22.3786 91.52 100.995 98.955 ZERR 2 0.003 0.0031 0.0054 0.011 0.012 0.016 LATT 1 SFAC C H As F Fe N P UNIT 60 96 2.89 24 2 20 1.11 EADP As2 P2 EADP As1 P1 EXYZ As2 P2 EXYZ As1 P1 L.S. 4 0 0 PLAN 20 SIZE 0.15 0.12 0.02 TEMP -43.16 list 4 fmap 2 53 ACTA REM REM REM WGHT 0.064700 2.082900 FVAR 0.73483 0.72944 0.71643 PART 3 AS2 3 0.309005 0.169762 0.861113 21.00000 0.06140 0.05530 = 0.04419 0.00213 0.00589 0.01686 PART 0 PART 4 P2 7 0.309005 0.169762 0.861113 -21.00000 0.06140 0.05530 = 0.04419 0.00213 0.00589 0.01686 PART 0 F9 4 0.168235 0.213675 0.813896 11.00000 0.14708 0.16521 = 0.09424 0.01010 -0.02155 0.09654 F8 4 0.403465 0.319069 0.862830 11.00000 0.19410 0.06975 = 0.13829 -0.03043 0.06353 -0.01953 F7 4 0.376159 0.128853 0.799870 11.00000 0.15123 0.07820 = 0.06722 -0.00347 0.04592 0.01786 F12 4 0.448159 0.117946 0.906263 11.00000 0.10023 0.16501 = 0.07972 0.00030 -0.00124 0.06538 F11 4 0.218666 0.015445 0.855983 11.00000 0.11794 0.08504 = 0.12853 0.01924 0.02551 -0.01661 F10 4 0.241655 0.210222 0.921443 11.00000 0.11288 0.15190 = 0.07576 0.00663 0.03657 0.05988 PART 5 AS1 3 0.399838 0.153768 0.587403 31.00000 0.05979 0.04166 = 0.04927 0.00657 0.01131 0.00470 PART 0 PART 6 P1 7 0.399838 0.153768 0.587403 -31.00000 0.05979 0.04166 = 0.04927 0.00657 0.01131 0.00470 PART 0 F4 4 0.315443 0.165691 0.647218 11.00000 0.08570 0.10077 = 0.06312 -0.00312 0.02903 -0.01007 F1 4 0.481887 0.143414 0.527663 11.00000 0.09601 0.08383 = 0.07616 0.00772 0.03490 0.02734 F6 4 0.536955 0.098210 0.632384 11.00000 0.06740 0.12317 = 0.09951 0.04663 0.00250 0.00556 F5 4 0.308394 0.000355 0.572342 11.00000 0.08530 0.05814 = 0.09726 -0.00526 0.00621 -0.00800 F2 4 0.487497 0.308186 0.603875 11.00000 0.14803 0.05587 = 0.12844 -0.01075 0.07154 -0.02040 F3 4 0.258949 0.209083 0.542767 11.00000 0.11282 0.13153 = 0.08126 0.04105 0.03063 0.07133 FE1 5 0.621896 0.676135 0.722078 11.00000 0.04513 0.03929 = 0.03889 0.00488 0.01312 0.00610 N1 6 0.677073 0.697598 0.823303 11.00000 0.05540 0.05396 = 0.04109 0.00562 0.00822 0.01765 N2 6 0.477713 0.805545 0.747298 11.00000 0.04932 0.03846 = 0.04225 0.00515 0.00506 0.00874 N3 6 0.808641 0.828962 0.712853 11.00000 0.04881 0.04526 = 0.04581 -0.00012 0.00920 0.00192 N4 6 0.599339 0.696967 0.623472 11.00000 0.04917 0.04765 = 0.04114 0.00063 0.00997 -0.00366 N5 6 0.769032 0.531764 0.732829 11.00000 0.04437 0.05179 = 0.05358 0.00359 0.01663 0.01243 N6 6 0.479233 0.490007 0.729250 11.00000 0.03897 0.04034 = 0.04788 0.00728 0.01147 0.00571 N7 6 0.317238 0.643636 0.648153 11.00000 0.04566 0.03957 = 0.05123 0.00743 0.00596 0.00647 N8 6 0.605403 0.761810 0.906413 11.00000 0.08293 0.07745 = 0.03588 0.00283 0.01222 0.02143 N9 6 0.921890 0.945074 0.648814 11.00000 0.04382 0.05786 = 0.06044 0.00489 0.01537 -0.00673 N10 6 0.800275 0.335109 0.763949 11.00000 0.05760 0.05539 = 0.06592 0.00716 0.01159 0.02783 C1 1 0.757189 0.651529 0.873248 11.00000 0.07098 0.08884 = 0.05110 0.01297 0.00246 0.03377 AFIX 43 H1 2 0.831244 0.600344 0.872386 11.00000 -1.20000 AFIX 0 C2 1 0.713937 0.690672 0.924321 11.00000 0.09400 0.09394 = 0.04233 0.01048 0.00213 0.03291 AFIX 43 H2 2 0.752067 0.671971 0.964541 11.00000 -1.20000 AFIX 0 C3 1 0.585282 0.764048 0.844864 11.00000 0.05754 0.05001 = 0.03980 0.00001 0.01030 0.01055 C4 1 0.482389 0.826404 0.803935 11.00000 0.05853 0.04314 = 0.04960 0.00163 0.01276 0.01657 H4 2 0.415302 0.878622 0.818182 11.00000 -1.20000 C5 1 0.370061 0.858783 0.702953 11.00000 0.06241 0.04251 = 0.05850 0.00895 0.00045 0.01750 AFIX 23 H5A 2 0.417114 0.901522 0.671496 11.00000 -1.20000 H5B 2 0.327158 0.924176 0.723169 11.00000 -1.20000 AFIX 0 C6 1 0.251480 0.745032 0.674366 11.00000 0.04840 0.04960 = 0.07138 0.00614 0.00028 0.01815 AFIX 23 H6A 2 0.198990 0.707906 0.705441 11.00000 -1.20000 H6B 2 0.180672 0.776833 0.642457 11.00000 -1.20000 AFIX 0 C7 1 0.516044 0.814807 0.945991 11.00000 0.11264 0.08542 = 0.05371 -0.01172 0.03128 0.02213 AFIX 23 H7A 2 0.470384 0.885581 0.925902 11.00000 -1.20000 H7B 2 0.579579 0.851904 0.984475 11.00000 -1.20000 AFIX 0 C8 1 0.398017 0.708001 0.958999 11.00000 0.13666 0.21650 = 0.17083 -0.10427 0.09890 -0.03952 AFIX 23 H8A 2 0.449627 0.643782 0.981921 11.00000 -1.20000 H8B 2 0.348193 0.748907 0.987329 11.00000 -1.20000 AFIX 0 C9 1 0.296747 0.641252 0.918790 11.00000 0.15599 0.16050 = 0.23059 -0.08740 0.10510 -0.04328 AFIX 23 H9A 2 0.346211 0.590667 0.893814 11.00000 -1.20000 H9B 2 0.253905 0.705208 0.892326 11.00000 -1.20000 AFIX 0 C10 1 0.170422 0.547414 0.932100 11.00000 0.13649 0.09869 = 0.16147 0.00651 0.02857 0.01546 AFIX 137 H10A 2 0.131610 0.585930 0.964306 11.00000 -1.50000 H10B 2 0.203254 0.466105 0.945006 11.00000 -1.50000 H10C 2 0.094350 0.529258 0.895633 11.00000 -1.50000 AFIX 0 C11 1 0.930838 0.906830 0.745316 11.00000 0.04893 0.04853 = 0.05472 -0.00845 0.00082 0.00861 AFIX 43 H11 2 0.961691 0.909929 0.787904 11.00000 -1.20000 AFIX 0 C12 1 1.001301 0.979434 0.706510 11.00000 0.04078 0.04942 = 0.07405 -0.00490 0.00453 0.00107 AFIX 43 H12 2 1.087867 1.041294 0.717253 11.00000 -1.20000 AFIX 0 C13 1 0.806241 0.853232 0.654840 11.00000 0.04429 0.04997 = 0.05124 0.00201 0.01190 -0.00265 C14 1 0.694332 0.783297 0.607036 11.00000 0.05844 0.05945 = 0.03892 0.00394 0.01136 -0.01132 AFIX 43 H14 2 0.691425 0.800394 0.565807 11.00000 -1.20000 AFIX 0 C15 1 0.479811 0.625143 0.576621 11.00000 0.06752 0.05203 = 0.03929 -0.00187 0.00618 -0.01296 AFIX 23 H15A 2 0.476386 0.530150 0.579935 11.00000 -1.20000 H15B 2 0.496505 0.647219 0.535923 11.00000 -1.20000 AFIX 0 C16 1 0.336622 0.663379 0.585923 11.00000 0.05690 0.05236 = 0.04968 0.00878 -0.00910 -0.00352 AFIX 23 H16A 2 0.335819 0.755998 0.577297 11.00000 -1.20000 H16B 2 0.255013 0.610107 0.557475 11.00000 -1.20000 AFIX 0 C17 1 0.956594 0.996053 0.591884 11.00000 0.07132 0.08471 = 0.08254 0.01321 0.03023 -0.02041 AFIX 23 H17A 2 1.062431 1.027209 0.597898 11.00000 -1.20000 H17B 2 0.931355 0.924358 0.560142 11.00000 -1.20000 AFIX 0 C18 1 0.878875 1.103101 0.571162 11.00000 0.08202 0.09046 = 0.08681 -0.00247 0.03370 -0.01655 AFIX 23 H18A 2 0.905402 1.130833 0.532635 11.00000 -1.20000 H18B 2 0.773264 1.069748 0.562833 11.00000 -1.20000 AFIX 0 C19 1 0.907667 1.216906 0.613365 11.00000 0.06863 0.08803 = 0.06343 -0.00048 -0.00064 0.01073 AFIX 23 H19A 2 1.013529 1.237922 0.629370 11.00000 -1.20000 H19B 2 0.859516 1.195086 0.647799 11.00000 -1.20000 AFIX 0 C20 1 0.852212 1.344177 0.583772 11.00000 0.07814 0.13392 = 0.09961 0.00987 -0.02095 -0.00708 AFIX 137 H20A 2 0.900885 1.367741 0.550166 11.00000 -1.50000 H20B 2 0.875166 1.416767 0.614347 11.00000 -1.50000 H20C 2 0.746963 1.325186 0.568863 11.00000 -1.50000 AFIX 0 C21 1 0.915605 0.524624 0.743956 11.00000 0.04548 0.07766 = 0.07225 0.00384 0.01966 0.01609 AFIX 43 H21 2 0.990555 0.593086 0.739289 11.00000 -1.20000 AFIX 0 C22 1 0.936109 0.405055 0.762542 11.00000 0.05363 0.09227 = 0.07616 0.00471 0.01661 0.03477 AFIX 43 H22 2 1.026442 0.374871 0.772687 11.00000 -1.20000 AFIX 0 C23 1 0.701704 0.415256 0.745407 11.00000 0.04730 0.04434 = 0.04795 0.00201 0.00909 0.01857 C24 1 0.544154 0.391966 0.740692 11.00000 0.04931 0.03848 = 0.04973 0.00613 0.01219 0.00736 H24 2 0.493078 0.306111 0.746677 11.00000 -1.20000 C25 1 0.319002 0.470193 0.721458 11.00000 0.04203 0.04253 = 0.06634 0.01315 0.01801 0.00508 AFIX 23 H25A 2 0.290509 0.524373 0.752405 11.00000 -1.20000 H25B 2 0.281522 0.377772 0.726421 11.00000 -1.20000 AFIX 0 C26 1 0.254428 0.508433 0.658213 11.00000 0.03837 0.04805 = 0.06167 0.00548 0.00597 -0.00021 AFIX 23 H26A 2 0.274530 0.447915 0.627518 11.00000 -1.20000 H26B 2 0.147766 0.501057 0.653599 11.00000 -1.20000 AFIX 0 C27 1 0.771400 0.205011 0.786665 11.00000 0.09219 0.06103 = 0.09492 0.01813 0.02052 0.04105 AFIX 23 H27A 2 0.827624 0.146130 0.769534 11.00000 -1.20000 H27B 2 0.666880 0.168699 0.774287 11.00000 -1.20000 AFIX 0 C28 1 0.817224 0.215492 0.858688 11.00000 0.07284 0.07551 = 0.11416 0.02022 0.02197 0.01740 AFIX 23 H28A 2 0.918983 0.260195 0.870927 11.00000 -1.20000 H28B 2 0.754411 0.267741 0.875784 11.00000 -1.20000 AFIX 0 C29 1 0.802966 0.083829 0.882768 11.00000 0.09723 0.09383 = 0.13061 0.01965 0.02425 0.02905 AFIX 23 H29A 2 0.859691 0.029459 0.863193 11.00000 -1.20000 H29B 2 0.699823 0.041857 0.873162 11.00000 -1.20000 AFIX 0 C30 1 0.857859 0.092087 0.951494 11.00000 0.14184 0.17966 = 0.09414 0.02928 0.01997 0.05449 AFIX 137 H30A 2 0.913424 0.021620 0.962562 11.00000 -1.50000 H30B 2 0.774838 0.083701 0.971798 11.00000 -1.50000 H30C 2 0.920306 0.176203 0.963927 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_mm552__230k_0m_a.res in P-1 REM wR2 = 0.1560, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0557 for 7254 Fo > 4sig(Fo) and 0.0851 for all 10380 data REM 507 parameters refined using 0 restraints END WGHT 0.0647 2.0815 REM Highest difference peak 0.850, deepest hole -0.553, 1-sigma level 0.069 Q1 1 0.9005 1.2658 0.5577 11.00000 0.05 0.85 Q2 1 0.8241 0.1260 0.8323 11.00000 0.05 0.65 Q3 1 0.3230 0.7397 0.9208 11.00000 0.05 0.58 Q4 1 0.2462 0.2934 0.8384 11.00000 0.05 0.52 Q5 1 0.3222 0.6017 0.9614 11.00000 0.05 0.49 Q6 1 0.2786 0.6358 0.9003 11.00000 0.05 0.49 Q7 1 0.4268 0.6930 0.9629 11.00000 0.05 0.49 Q8 1 0.1315 0.1363 0.8445 11.00000 0.05 0.45 Q9 1 0.4828 0.0444 0.5983 11.00000 0.05 0.45 Q10 1 0.3432 0.1532 0.5426 11.00000 0.05 0.40 Q11 1 0.3083 0.0660 0.8166 11.00000 0.05 0.39 Q12 1 0.9193 1.0626 0.6075 11.00000 0.05 0.38 Q13 1 0.3343 0.0470 0.8972 11.00000 0.05 0.38 Q14 1 0.4609 0.2295 0.8954 11.00000 0.05 0.37 Q15 1 0.8579 1.4222 0.5656 11.00000 0.05 0.37 Q16 1 0.2685 0.0546 0.5388 11.00000 0.05 0.36 Q17 1 0.1509 0.0838 0.8574 11.00000 0.05 0.35 Q18 1 0.4069 0.7130 0.9787 11.00000 0.05 0.35 Q19 1 0.8091 0.2016 0.8998 11.00000 0.05 0.34 Q20 1 0.3348 0.2687 0.5765 11.00000 0.05 0.33 ; _shelx_res_checksum 13720 _olex2_submission_special_instructions 'No special instructions were received' _publcif_funding_html ; ; 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group As2 As 0.30901(5) 0.16976(5) 0.86111(2) 0.05346(19) Uani 0.729(3) 1 d . P A 3 P2 P 0.30901(5) 0.16976(5) 0.86111(2) 0.05346(19) Uani 0.271(3) 1 d . P A 4 F9 F 0.1682(5) 0.2137(4) 0.81390(16) 0.1338(15) Uani 1 1 d . . . . F8 F 0.4035(5) 0.3191(3) 0.86283(19) 0.1351(15) Uani 1 1 d . . . . F7 F 0.3762(4) 0.1289(3) 0.79987(13) 0.0959(10) Uani 1 1 d . . . . F12 F 0.4482(4) 0.1179(4) 0.90626(14) 0.1129(12) Uani 1 1 d . . . . F11 F 0.2187(4) 0.0154(3) 0.85598(17) 0.1137(11) Uani 1 1 d . . . . F10 F 0.2417(4) 0.2102(4) 0.92144(14) 0.1070(11) Uani 1 1 d . . . . As1 As 0.39984(5) 0.15377(4) 0.58740(2) 0.05049(18) Uani 0.716(3) 1 d . P B 5 P1 P 0.39984(5) 0.15377(4) 0.58740(2) 0.05049(18) Uani 0.284(3) 1 d . P B 6 F4 F 0.3154(3) 0.1657(3) 0.64722(12) 0.0842(8) Uani 1 1 d . . . . F1 F 0.4819(3) 0.1434(3) 0.52766(12) 0.0815(8) Uani 1 1 d . . . . F6 F 0.5370(3) 0.0982(3) 0.63238(15) 0.0989(10) Uani 1 1 d . . . . F5 F 0.3084(3) 0.0004(3) 0.57234(13) 0.0841(8) Uani 1 1 d . . . . F2 F 0.4875(4) 0.3082(3) 0.60387(16) 0.1092(12) Uani 1 1 d . . . . F3 F 0.2589(4) 0.2091(3) 0.54277(14) 0.1008(10) Uani 1 1 d . . . . Fe1 Fe 0.62190(5) 0.67613(4) 0.72208(2) 0.04050(15) Uani 1 1 d . . . . N1 N 0.6771(3) 0.6976(3) 0.82330(13) 0.0493(7) Uani 1 1 d . . . . N2 N 0.4777(3) 0.8055(3) 0.74730(12) 0.0437(6) Uani 1 1 d . . . . N3 N 0.8086(3) 0.8290(3) 0.71285(13) 0.0473(7) Uani 1 1 d . . . . N4 N 0.5993(3) 0.6970(3) 0.62347(12) 0.0471(7) Uani 1 1 d . . . . N5 N 0.7690(3) 0.5318(3) 0.73283(13) 0.0485(7) Uani 1 1 d . . . . N6 N 0.4792(3) 0.4900(3) 0.72925(12) 0.0420(6) Uani 1 1 d . . . . N7 N 0.3172(3) 0.6436(3) 0.64815(13) 0.0459(6) Uani 1 1 d . . . . N8 N 0.6054(4) 0.7618(4) 0.90641(14) 0.0645(9) Uani 1 1 d . . . . N9 N 0.9219(3) 0.9451(3) 0.64881(15) 0.0550(8) Uani 1 1 d . . . . N10 N 0.8003(4) 0.3351(3) 0.76395(15) 0.0576(8) Uani 1 1 d . . . . C1 C 0.7572(5) 0.6515(5) 0.87325(19) 0.0692(11) Uani 1 1 d . . . . H1 H 0.831244 0.600344 0.872386 0.083 Uiso 1 1 calc R . . . C2 C 0.7139(6) 0.6907(5) 0.92432(19) 0.0762(13) Uani 1 1 d . . . . H2 H 0.752067 0.671971 0.964541 0.091 Uiso 1 1 calc R . . . C3 C 0.5853(4) 0.7640(4) 0.84486(15) 0.0489(8) Uani 1 1 d . . . . C4 C 0.4824(4) 0.8264(3) 0.80394(16) 0.0493(8) Uani 1 1 d . . . . H4 H 0.415(4) 0.879(4) 0.8182(18) 0.059 Uiso 1 1 d R . . . C5 C 0.3701(4) 0.8588(3) 0.70295(18) 0.0549(9) Uani 1 1 d . . . . H5A H 0.417114 0.901522 0.671496 0.066 Uiso 1 1 calc R . . . H5B H 0.327158 0.924176 0.723169 0.066 Uiso 1 1 calc R . . . C6 C 0.2515(4) 0.7450(4) 0.67437(19) 0.0569(9) Uani 1 1 d . . . . H6A H 0.198990 0.707906 0.705441 0.068 Uiso 1 1 calc R . . . H6B H 0.180672 0.776833 0.642457 0.068 Uiso 1 1 calc R . . . C7 C 0.5160(6) 0.8148(5) 0.9460(2) 0.0816(14) Uani 1 1 d . . . . H7A H 0.470384 0.885581 0.925902 0.098 Uiso 1 1 calc R . . . H7B H 0.579579 0.851904 0.984475 0.098 Uiso 1 1 calc R . . . C8 C 0.3980(9) 0.7080(10) 0.9590(4) 0.175(5) Uani 1 1 d . . . . H8A H 0.449627 0.643782 0.981921 0.210 Uiso 1 1 calc R . . . H8B H 0.348193 0.748907 0.987329 0.210 Uiso 1 1 calc R . . . C9 C 0.2967(11) 0.6413(10) 0.9188(5) 0.183(5) Uani 1 1 d . . . . H9A H 0.346211 0.590667 0.893814 0.219 Uiso 1 1 calc R . . . H9B H 0.253905 0.705208 0.892326 0.219 Uiso 1 1 calc R . . . C10 C 0.1704(9) 0.5474(7) 0.9321(4) 0.133(3) Uani 1 1 d . . . . H10A H 0.131610 0.585930 0.964306 0.199 Uiso 1 1 calc GR . . . H10B H 0.203254 0.466105 0.945006 0.199 Uiso 1 1 calc GR . . . H10C H 0.094350 0.529258 0.895633 0.199 Uiso 1 1 calc GR . . . C11 C 0.9308(4) 0.9068(4) 0.74532(18) 0.0521(8) Uani 1 1 d . . . . H11 H 0.961691 0.909929 0.787904 0.063 Uiso 1 1 calc R . . . C12 C 1.0013(4) 0.9794(4) 0.70651(19) 0.0565(9) Uani 1 1 d . . . . H12 H 1.087867 1.041294 0.717253 0.068 Uiso 1 1 calc R . . . C13 C 0.8062(4) 0.8532(4) 0.65484(16) 0.0493(8) Uani 1 1 d . . . . C14 C 0.6943(4) 0.7833(4) 0.60704(16) 0.0543(9) Uani 1 1 d . . . . H14 H 0.691425 0.800394 0.565807 0.065 Uiso 1 1 calc R . . . C15 C 0.4798(4) 0.6251(4) 0.57662(16) 0.0561(9) Uani 1 1 d . . . . H15A H 0.476386 0.530150 0.579935 0.067 Uiso 1 1 calc R . . . H15B H 0.496505 0.647219 0.535923 0.067 Uiso 1 1 calc R . . . C16 C 0.3366(4) 0.6634(4) 0.58592(17) 0.0569(9) Uani 1 1 d . . . . H16A H 0.335819 0.755998 0.577297 0.068 Uiso 1 1 calc R . . . H16B H 0.255013 0.610107 0.557475 0.068 Uiso 1 1 calc R . . . C17 C 0.9566(6) 0.9961(5) 0.5919(2) 0.0810(14) Uani 1 1 d . . . . H17A H 1.062431 1.027209 0.597898 0.097 Uiso 1 1 calc R . . . H17B H 0.931355 0.924358 0.560142 0.097 Uiso 1 1 calc R . . . C18 C 0.8789(6) 1.1031(6) 0.5712(3) 0.0876(16) Uani 1 1 d . . . . H18A H 0.905402 1.130833 0.532635 0.105 Uiso 1 1 calc R . . . H18B H 0.773264 1.069748 0.562833 0.105 Uiso 1 1 calc R . . . C19 C 0.9077(5) 1.2169(5) 0.6134(2) 0.0755(12) Uani 1 1 d . . . . H19A H 1.013529 1.237922 0.629370 0.091 Uiso 1 1 calc R . . . H19B H 0.859516 1.195086 0.647799 0.091 Uiso 1 1 calc R . . . C20 C 0.8522(6) 1.3442(7) 0.5838(3) 0.112(2) Uani 1 1 d . . . . H20A H 0.900885 1.367741 0.550166 0.167 Uiso 1 1 calc GR . . . H20B H 0.875166 1.416767 0.614347 0.167 Uiso 1 1 calc GR . . . H20C H 0.746963 1.325186 0.568863 0.167 Uiso 1 1 calc GR . . . C21 C 0.9156(4) 0.5246(5) 0.7440(2) 0.0634(10) Uani 1 1 d . . . . H21 H 0.990555 0.593086 0.739289 0.076 Uiso 1 1 calc R . . . C22 C 0.9361(5) 0.4051(5) 0.7625(2) 0.0710(12) Uani 1 1 d . . . . H22 H 1.026442 0.374871 0.772687 0.085 Uiso 1 1 calc R . . . C23 C 0.7017(4) 0.4153(3) 0.74541(15) 0.0454(7) Uani 1 1 d . . . . C24 C 0.5442(4) 0.3920(3) 0.74069(16) 0.0454(7) Uani 1 1 d . . . . H24 H 0.493(4) 0.306(4) 0.7467(17) 0.055 Uiso 1 1 d R . . . C25 C 0.3190(4) 0.4702(3) 0.72146(17) 0.0493(8) Uani 1 1 d . . . . H25A H 0.290509 0.524373 0.752405 0.059 Uiso 1 1 calc R . . . H25B H 0.281522 0.377772 0.726421 0.059 Uiso 1 1 calc R . . . C26 C 0.2544(4) 0.5084(4) 0.65821(17) 0.0506(8) Uani 1 1 d . . . . H26A H 0.274530 0.447915 0.627518 0.061 Uiso 1 1 calc R . . . H26B H 0.147766 0.501057 0.653599 0.061 Uiso 1 1 calc R . . . C27 C 0.7714(6) 0.2050(5) 0.7867(2) 0.0791(14) Uani 1 1 d . . . . H27A H 0.827624 0.146130 0.769534 0.095 Uiso 1 1 calc R . . . H27B H 0.666880 0.168699 0.774287 0.095 Uiso 1 1 calc R . . . C28 C 0.8172(6) 0.2155(5) 0.8587(3) 0.0862(15) Uani 1 1 d . . . . H28A H 0.918983 0.260195 0.870927 0.103 Uiso 1 1 calc R . . . H28B H 0.754411 0.267741 0.875784 0.103 Uiso 1 1 calc R . . . C29 C 0.8030(7) 0.0838(6) 0.8828(3) 0.1053(19) Uani 1 1 d . . . . H29A H 0.859691 0.029459 0.863193 0.126 Uiso 1 1 calc R . . . H29B H 0.699823 0.041857 0.873162 0.126 Uiso 1 1 calc R . . . C30 C 0.8579(9) 0.0921(9) 0.9515(3) 0.136(3) Uani 1 1 d . . . . H30A H 0.913424 0.021620 0.962562 0.203 Uiso 1 1 calc GR . . . H30B H 0.774838 0.083701 0.971798 0.203 Uiso 1 1 calc GR . . . H30C H 0.920306 0.176203 0.963927 0.203 Uiso 1 1 calc GR . . . 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 As2 0.0614(3) 0.0553(3) 0.0442(3) 0.00213(19) 0.0059(2) 0.0169(2) P2 0.0614(3) 0.0553(3) 0.0442(3) 0.00213(19) 0.0059(2) 0.0169(2) F9 0.147(3) 0.165(4) 0.094(2) 0.010(2) -0.022(2) 0.097(3) F8 0.194(4) 0.070(2) 0.138(3) -0.030(2) 0.064(3) -0.020(2) F7 0.151(3) 0.0782(18) 0.0672(16) -0.0035(13) 0.0459(18) 0.0179(18) F12 0.100(2) 0.165(3) 0.080(2) 0.000(2) -0.0012(17) 0.065(2) F11 0.118(3) 0.085(2) 0.129(3) 0.0192(19) 0.026(2) -0.0166(19) F10 0.113(2) 0.152(3) 0.0758(19) 0.0066(18) 0.0366(17) 0.060(2) As1 0.0598(3) 0.0417(3) 0.0493(3) 0.00657(18) 0.0113(2) 0.00470(19) P1 0.0598(3) 0.0417(3) 0.0493(3) 0.00657(18) 0.0113(2) 0.00470(19) F4 0.0857(18) 0.101(2) 0.0631(15) -0.0031(14) 0.0290(14) -0.0101(16) F1 0.096(2) 0.0838(18) 0.0762(17) 0.0077(14) 0.0349(15) 0.0273(15) F6 0.0674(17) 0.123(3) 0.100(2) 0.0466(19) 0.0025(15) 0.0056(17) F5 0.0853(18) 0.0581(15) 0.097(2) -0.0053(13) 0.0062(15) -0.0080(13) F2 0.148(3) 0.0559(16) 0.128(3) -0.0107(16) 0.072(2) -0.0204(17) F3 0.113(2) 0.132(3) 0.0813(19) 0.0410(18) 0.0306(17) 0.071(2) Fe1 0.0451(3) 0.0393(3) 0.0389(3) 0.00488(18) 0.01312(19) 0.00610(19) N1 0.0554(17) 0.0540(17) 0.0411(15) 0.0056(12) 0.0082(13) 0.0177(14) N2 0.0493(16) 0.0385(14) 0.0422(15) 0.0051(11) 0.0051(12) 0.0087(12) N3 0.0488(16) 0.0453(16) 0.0458(15) -0.0001(12) 0.0092(13) 0.0019(13) N4 0.0492(16) 0.0476(16) 0.0411(15) 0.0006(12) 0.0100(12) -0.0037(13) N5 0.0444(16) 0.0518(17) 0.0536(17) 0.0036(13) 0.0166(13) 0.0124(13) N6 0.0390(14) 0.0403(14) 0.0479(15) 0.0073(11) 0.0115(12) 0.0057(11) N7 0.0457(15) 0.0396(14) 0.0512(16) 0.0074(12) 0.0060(13) 0.0065(12) N8 0.083(2) 0.077(2) 0.0359(16) 0.0028(15) 0.0122(15) 0.0214(19) N9 0.0438(16) 0.0579(19) 0.0604(19) 0.0049(14) 0.0154(14) -0.0067(14) N10 0.0576(19) 0.0554(18) 0.066(2) 0.0072(15) 0.0116(15) 0.0278(15) C1 0.071(3) 0.089(3) 0.051(2) 0.013(2) 0.0025(19) 0.034(2) C2 0.094(3) 0.094(3) 0.042(2) 0.010(2) 0.002(2) 0.033(3) C3 0.058(2) 0.0500(19) 0.0398(17) 0.0000(14) 0.0103(15) 0.0105(16) C4 0.059(2) 0.0431(18) 0.050(2) 0.0016(14) 0.0128(16) 0.0166(16) C5 0.062(2) 0.0425(19) 0.059(2) 0.0090(16) 0.0005(18) 0.0175(17) C6 0.048(2) 0.050(2) 0.071(2) 0.0061(17) 0.0003(18) 0.0182(17) C7 0.113(4) 0.085(3) 0.054(2) -0.012(2) 0.031(3) 0.022(3) C8 0.137(7) 0.216(10) 0.171(8) -0.104(7) 0.099(6) -0.040(7) C9 0.156(8) 0.160(8) 0.231(11) -0.087(8) 0.105(8) -0.043(7) C10 0.136(6) 0.099(5) 0.161(7) 0.007(5) 0.029(5) 0.015(5) C11 0.049(2) 0.0485(19) 0.055(2) -0.0084(16) 0.0008(16) 0.0086(16) C12 0.0408(19) 0.049(2) 0.074(3) -0.0049(18) 0.0045(18) 0.0011(16) C13 0.0443(19) 0.050(2) 0.051(2) 0.0020(15) 0.0119(15) -0.0026(15) C14 0.058(2) 0.059(2) 0.0389(17) 0.0039(15) 0.0114(16) -0.0113(18) C15 0.068(2) 0.052(2) 0.0393(18) -0.0019(15) 0.0062(16) -0.0130(18) C16 0.057(2) 0.052(2) 0.050(2) 0.0088(16) -0.0091(17) -0.0035(17) C17 0.071(3) 0.085(3) 0.083(3) 0.013(3) 0.030(3) -0.020(3) C18 0.082(3) 0.090(4) 0.087(3) -0.002(3) 0.034(3) -0.017(3) C19 0.069(3) 0.088(3) 0.063(3) 0.000(2) -0.001(2) 0.011(2) C20 0.078(4) 0.134(6) 0.100(4) 0.010(4) -0.021(3) -0.007(4) C21 0.045(2) 0.078(3) 0.072(3) 0.004(2) 0.0197(19) 0.0161(19) C22 0.054(2) 0.092(3) 0.076(3) 0.005(2) 0.017(2) 0.035(2) C23 0.0473(18) 0.0443(18) 0.0480(18) 0.0020(14) 0.0091(14) 0.0186(15) C24 0.0493(19) 0.0385(17) 0.0497(19) 0.0061(14) 0.0122(15) 0.0074(15) C25 0.0420(18) 0.0425(18) 0.066(2) 0.0132(15) 0.0180(16) 0.0051(14) C26 0.0384(17) 0.0481(19) 0.062(2) 0.0055(16) 0.0060(16) -0.0002(15) C27 0.092(3) 0.061(3) 0.095(4) 0.018(2) 0.021(3) 0.041(3) C28 0.073(3) 0.076(3) 0.114(4) 0.020(3) 0.022(3) 0.017(3) C29 0.097(4) 0.094(4) 0.131(5) 0.020(4) 0.024(4) 0.029(3) C30 0.142(6) 0.180(8) 0.094(5) 0.029(5) 0.020(4) 0.054(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' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' P P 0.1023 0.0942 '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 F9 As2 F7 88.48(19) F9 As2 F12 176.89(19) F9 As2 F11 89.7(2) F9 As2 F10 91.21(18) F8 As2 F9 90.7(2) F8 As2 F7 88.95(17) F8 As2 F12 91.7(2) F8 As2 F11 176.39(19) F8 As2 F10 91.15(19) F12 As2 F7 89.61(17) F12 As2 F11 87.8(2) F12 As2 F10 90.70(16) F11 As2 F7 87.48(17) F10 As2 F7 179.68(17) F10 As2 F11 92.4(2) F9 P2 F7 88.48(19) F9 P2 F12 176.89(19) F9 P2 F11 89.7(2) F9 P2 F10 91.21(18) F8 P2 F9 90.7(2) F8 P2 F7 88.95(17) F8 P2 F12 91.7(2) F8 P2 F11 176.39(19) F8 P2 F10 91.15(19) F12 P2 F7 89.61(17) F12 P2 F11 87.8(2) F12 P2 F10 90.70(16) F11 P2 F7 87.48(17) F10 P2 F7 179.68(17) F10 P2 F11 92.4(2) F1 As1 F4 179.18(15) F1 As1 F3 90.27(14) F6 As1 F4 90.07(16) F6 As1 F1 90.71(16) F6 As1 F5 90.37(16) F6 As1 F2 90.17(19) F6 As1 F3 178.93(15) F5 As1 F4 88.28(14) F5 As1 F1 91.97(15) F5 As1 F2 178.15(15) F5 As1 F3 89.19(17) F2 As1 F4 89.95(14) F2 As1 F1 89.79(15) F2 As1 F3 90.2(2) F3 As1 F4 88.95(15) F1 P1 F4 179.18(15) F1 P1 F3 90.27(14) F6 P1 F4 90.07(16) F6 P1 F1 90.71(16) F6 P1 F5 90.37(16) F6 P1 F2 90.17(19) F6 P1 F3 178.93(15) F5 P1 F4 88.28(14) F5 P1 F1 91.97(15) F5 P1 F2 178.15(15) F5 P1 F3 89.19(17) F2 P1 F4 89.95(14) F2 P1 F1 89.79(15) F2 P1 F3 90.2(2) F3 P1 F4 88.95(15) N2 Fe1 N1 74.99(10) N2 Fe1 N3 98.22(11) N2 Fe1 N4 102.73(11) N2 Fe1 N6 96.78(11) N3 Fe1 N1 92.64(11) N4 Fe1 N1 167.34(11) N4 Fe1 N3 75.24(10) N5 Fe1 N1 84.38(11) N5 Fe1 N2 158.30(11) N5 Fe1 N3 89.26(11) N5 Fe1 N4 98.87(11) N5 Fe1 N6 75.72(11) N6 Fe1 N1 88.57(11) N6 Fe1 N3 164.74(11) N6 Fe1 N4 104.08(10) C1 N1 Fe1 142.8(3) C3 N1 Fe1 110.8(2) C3 N1 C1 105.4(3) C4 N2 Fe1 116.9(2) C4 N2 C5 119.5(3) C5 N2 Fe1 123.4(2) C11 N3 Fe1 143.0(3) C13 N3 Fe1 110.9(2) C13 N3 C11 106.1(3) C14 N4 Fe1 116.1(2) C14 N4 C15 118.8(3) C15 N4 Fe1 125.0(2) C21 N5 Fe1 140.6(3) C23 N5 Fe1 111.6(2) C23 N5 C21 105.9(3) C24 N6 Fe1 115.5(2) C24 N6 C25 118.5(3) C25 N6 Fe1 126.0(2) C6 N7 C26 114.5(3) C16 N7 C6 114.4(3) C16 N7 C26 113.9(3) C2 N8 C3 106.8(3) C2 N8 C7 126.2(4) C3 N8 C7 126.7(4) C12 N9 C17 126.7(3) C13 N9 C12 106.4(3) C13 N9 C17 126.9(3) C22 N10 C27 125.9(4) C23 N10 C22 106.7(3) C23 N10 C27 127.1(4) C2 C1 N1 109.8(4) N8 C2 C1 107.0(4) N1 C3 N8 111.0(3) N1 C3 C4 120.4(3) N8 C3 C4 128.6(3) N2 C4 C3 116.3(3) N2 C5 C6 107.7(3) N7 C6 C5 110.0(3) N8 C7 C8 110.8(4) C9 C8 C7 125.2(9) C8 C9 C10 125.0(10) C12 C11 N3 109.5(3) C11 C12 N9 106.9(3) N3 C13 N9 111.2(3) N3 C13 C14 121.2(3) N9 C13 C14 127.5(3) N4 C14 C13 116.5(3) N4 C15 C16 108.6(3) N7 C16 C15 110.7(3) C18 C17 N9 112.9(4) C19 C18 C17 115.0(5) C18 C19 C20 113.7(5) C22 C21 N5 109.7(4) C21 C22 N10 107.1(4) N5 C23 N10 110.6(3) N5 C23 C24 120.0(3) N10 C23 C24 129.4(3) N6 C24 C23 116.4(3) N6 C25 C26 109.0(3) N7 C26 C25 110.8(3) N10 C27 C28 109.0(4) C29 C28 C27 110.4(5) C28 C29 C30 110.8(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance As2 F9 1.660(3) As2 F8 1.649(3) As2 F7 1.685(3) As2 F12 1.662(3) As2 F11 1.673(3) As2 F10 1.667(3) P2 F9 1.660(3) P2 F8 1.649(3) P2 F7 1.685(3) P2 F12 1.662(3) P2 F11 1.673(3) P2 F10 1.667(3) As1 F4 1.693(3) As1 F1 1.675(3) As1 F6 1.665(3) As1 F5 1.671(3) As1 F2 1.672(3) As1 F3 1.686(3) P1 F4 1.693(3) P1 F1 1.675(3) P1 F6 1.665(3) P1 F5 1.671(3) P1 F2 1.672(3) P1 F3 1.686(3) Fe1 N1 2.222(3) Fe1 N2 2.181(3) Fe1 N3 2.215(3) Fe1 N4 2.196(3) Fe1 N5 2.173(3) Fe1 N6 2.192(3) N1 C1 1.364(5) N1 C3 1.332(4) N2 C4 1.271(4) N2 C5 1.460(4) N3 C11 1.363(4) N3 C13 1.325(4) N4 C14 1.273(4) N4 C15 1.471(4) N5 C21 1.368(5) N5 C23 1.331(4) N6 C24 1.268(4) N6 C25 1.466(4) N7 C6 1.458(5) N7 C16 1.454(5) N7 C26 1.468(4) N8 C2 1.354(6) N8 C3 1.355(4) N8 C7 1.480(5) N9 C12 1.370(5) N9 C13 1.357(4) N9 C17 1.465(5) N10 C22 1.373(6) N10 C23 1.351(4) N10 C27 1.451(5) C1 C2 1.356(6) C3 C4 1.441(5) C5 C6 1.520(5) C7 C8 1.513(10) C8 C9 1.276(11) C9 C10 1.493(11) C11 C12 1.362(6) C13 C14 1.437(5) C15 C16 1.511(6) C17 C18 1.455(8) C18 C19 1.444(7) C19 C20 1.600(8) C21 C22 1.342(6) C23 C24 1.448(5) C25 C26 1.518(5) C27 C28 1.583(7) C28 C29 1.470(8) C29 C30 1.522(9)