#------------------------------------------------------------------------------ #$Date: 2019-02-23 01:24:51 +0200 (Sat, 23 Feb 2019) $ #$Revision: 213799 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/06/1550638.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_1550638 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 '2(As0.71 F6 P0.29), C30 H48 Fe N10' _chemical_formula_sum 'C30 H48 As1.42 F12 Fe N10 P0.58' _chemical_formula_weight 956.98 _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 geom _atom_sites_solution_primary direct _audit_creation_date 2018-06-15 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2018-11-19 deposited with the CCDC. 2019-02-22 downloaded from the CCDC. ; _cell_angle_alpha 83.796(5) _cell_angle_beta 78.275(5) _cell_angle_gamma 81.416(5) _cell_formula_units_Z 2 _cell_length_a 9.2858(5) _cell_length_b 10.4090(6) _cell_length_c 22.2722(15) _cell_measurement_reflns_used 2511 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 25.7290 _cell_measurement_theta_min 3.6720 _cell_volume 2077.5(2) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _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 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 120(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0267 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.684 _diffrn_measured_fraction_theta_max 0.564 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -27.00 24.00 1.00 20.00 -- -15.04 57.00 120.00 51 2 \w -20.00 26.00 1.00 20.00 -- -15.04 -99.00 90.00 46 3 \w -90.00 -53.00 1.00 20.00 -- -15.04-178.00 -60.00 37 4 \w -34.00 52.00 1.00 20.00 -- -15.04 57.00 -30.00 86 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0450466000 _diffrn_orient_matrix_UB_12 0.0332823000 _diffrn_orient_matrix_UB_13 -0.0204770000 _diffrn_orient_matrix_UB_21 0.0192516000 _diffrn_orient_matrix_UB_22 -0.0530102000 _diffrn_orient_matrix_UB_23 -0.0188653000 _diffrn_orient_matrix_UB_31 -0.0615803000 _diffrn_orient_matrix_UB_32 -0.0293650000 _diffrn_orient_matrix_UB_33 0.0170167000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_unetI/netI 0.0703 _diffrn_reflns_Laue_measured_fraction_full 0.684 _diffrn_reflns_Laue_measured_fraction_max 0.564 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 9152 _diffrn_reflns_point_group_measured_fraction_full 0.684 _diffrn_reflns_point_group_measured_fraction_max 0.564 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.048 _diffrn_reflns_theta_min 3.309 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.597 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.95021 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.530 _exptl_crystal_description plate _exptl_crystal_F_000 975 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.781 _refine_diff_density_min -0.361 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 499 _refine_ls_number_reflns 5685 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0830 _refine_ls_R_factor_gt 0.0516 _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^)+(0.0290P)^2^+2.4006P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0969 _refine_ls_wR_factor_ref 0.1140 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4016 _reflns_number_total 5685 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc05256e2.cif _cod_data_source_block mm421 _cod_database_code 1550638 _shelx_shelxl_version_number 2016/6 _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 _reflns_odcompleteness_completeness 68.52 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 24.97 _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 {As1, P1} {As2, P2} 3. Uiso/Uaniso restraints and constraints Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2 Uanis(As1) = Uanis(P1) Uanis(As2) = Uanis(P2) 4. Others Fixed Sof: As1(0.71) P1(0.29) As2(0.71) P2(0.29) 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), C4(H4), C11(H11), C12(H12), C14(H14), C21(H21), C22(H22), C24(H24) 5.c Idealised Me refined as rotating group: C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C) ; _shelx_res_file ; TITL mm421_a.res in P-1 mm421.res created by SHELXL-2016/6 at 15:00:05 on 15-Jun-2018 REM Old TITL MM421 in P-1 REM SHELXT solution in P-1 REM R1 0.214, Rweak 0.026, Alpha 0.073, Orientation as input REM Formula found by SHELXT: C37 N9 O6 Br3 CELL 0.71073 9.2858 10.409 22.2722 83.796 78.275 81.416 ZERR 2 0.0005 0.0006 0.0015 0.005 0.005 0.005 LATT 1 SFAC C H As F Fe N P UNIT 60 96 2.84 24 2 20 1.16 ISOR 0.005 0.2 C8 C9 EADP As1 P1 EADP As2 P2 EXYZ As1 P1 EXYZ As2 P2 L.S. 15 PLAN 20 SIZE 0.15 0.12 0.02 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.029000 2.400600 FVAR 0.42174 PART 3 AS1 3 0.317696 0.842991 0.588025 10.71000 0.03202 0.02811 = 0.03179 -0.00581 -0.00323 -0.00250 PART 0 PART 4 P1 7 0.317696 0.842991 0.588025 10.29000 0.03202 0.02811 = 0.03179 -0.00581 -0.00323 -0.00250 PART 0 F1 4 0.456007 0.854433 0.527076 11.00000 0.04446 0.04738 = 0.04973 -0.00574 0.00120 -0.01050 F2 4 0.384367 0.687117 0.604210 11.00000 0.06584 0.03358 = 0.07808 0.00342 0.00896 0.00446 F3 4 0.212992 0.792888 0.543000 11.00000 0.05525 0.07523 = 0.04784 -0.02432 -0.00234 -0.02791 F4 4 0.176375 0.830572 0.649172 11.00000 0.04503 0.05978 = 0.03624 0.00162 0.00500 0.00317 F5 4 0.245429 0.998040 0.572282 11.00000 0.05289 0.03599 = 0.05574 -0.00307 -0.01328 -0.00011 F6 4 0.419237 0.892432 0.633321 11.00000 0.04505 0.07273 = 0.05831 -0.02384 -0.02081 0.00433 PART 5 AS2 3 -0.030077 0.815755 0.859459 10.71000 0.04523 0.03615 = 0.02787 -0.00403 -0.00489 -0.01314 PART 0 PART 6 P2 7 -0.030077 0.815755 0.859459 10.29000 0.04523 0.03615 = 0.02787 -0.00403 -0.00489 -0.01314 PART 0 F7 4 0.101406 0.857915 0.799570 11.00000 0.09186 0.04879 = 0.04474 -0.00081 0.01862 -0.01864 F8 4 0.051649 0.662622 0.859608 11.00000 0.11670 0.04670 = 0.08695 0.01447 0.00943 0.00002 F9 4 -0.130903 0.783979 0.809712 11.00000 0.12454 0.09426 = 0.05406 0.00259 -0.04515 -0.05805 F10 4 -0.162306 0.775081 0.918703 11.00000 0.06401 0.10118 = 0.05750 -0.01073 0.00835 -0.04127 F11 4 -0.109490 0.971342 0.857158 11.00000 0.07394 0.05186 = 0.10166 -0.02072 -0.01000 -0.00159 F12 4 0.070487 0.851982 0.907889 11.00000 0.06618 0.12148 = 0.04688 -0.00424 -0.01698 -0.03959 FE1 5 0.413176 0.314989 0.721502 11.00000 0.02663 0.02732 = 0.02637 -0.00469 -0.00003 -0.00495 N1 6 0.366874 0.291001 0.822934 11.00000 0.03250 0.04159 = 0.02766 -0.01121 0.00227 -0.01500 N2 6 0.244779 0.185377 0.744480 11.00000 0.03348 0.02937 = 0.02505 -0.00683 -0.00572 -0.00496 N3 6 0.608588 0.164476 0.712718 11.00000 0.03198 0.03027 = 0.03429 -0.00101 -0.01059 -0.00471 N4 6 0.485710 0.302236 0.621984 11.00000 0.02933 0.02878 = 0.03098 0.00204 -0.00131 -0.00284 N5 6 0.550985 0.455848 0.733413 11.00000 0.02541 0.03247 = 0.04212 -0.00129 -0.00142 -0.00786 N6 6 0.263000 0.498437 0.727994 11.00000 0.02878 0.02988 = 0.02695 -0.00562 -0.00257 -0.00326 N7 6 0.176285 0.352071 0.644471 11.00000 0.03397 0.02847 = 0.02502 -0.00461 -0.00477 -0.00403 N8 6 0.211016 0.222032 0.904731 11.00000 0.04858 0.04915 = 0.02379 -0.00027 0.00212 -0.01584 N9 6 0.785843 0.053650 0.648362 11.00000 0.02741 0.03336 = 0.03102 0.00149 -0.00511 -0.00219 N10 6 0.554429 0.651279 0.763490 11.00000 0.04255 0.03816 = 0.03453 -0.00334 -0.01029 -0.01817 C1 1 0.395310 0.333955 0.875078 11.00000 0.05503 0.05140 = 0.03469 -0.01173 -0.01551 -0.01840 AFIX 43 H1 2 0.469332 0.384736 0.875585 11.00000 -1.20000 AFIX 0 C2 1 0.301871 0.292657 0.924964 11.00000 0.06603 0.06174 = 0.02457 -0.00610 -0.00815 -0.01672 AFIX 43 H2 2 0.299253 0.308829 0.965456 11.00000 -1.20000 AFIX 0 C3 1 0.253744 0.222051 0.843830 11.00000 0.03705 0.03474 = 0.03288 -0.00563 0.00283 -0.00867 C4 1 0.191986 0.162384 0.800555 11.00000 0.03462 0.02993 = 0.03566 -0.00656 -0.00096 -0.00945 AFIX 43 H4 2 0.117116 0.109781 0.813646 11.00000 -1.20000 AFIX 0 C5 1 0.180619 0.134040 0.698635 11.00000 0.05184 0.02795 = 0.03792 -0.00724 -0.01448 -0.01012 AFIX 23 H5A 2 0.119671 0.067413 0.718028 11.00000 -1.20000 H5B 2 0.258720 0.095633 0.667300 11.00000 -1.20000 AFIX 0 C6 1 0.087043 0.246903 0.670027 11.00000 0.04140 0.03791 = 0.03960 -0.00329 -0.01815 -0.01459 AFIX 23 H6A 2 0.047685 0.216996 0.637627 11.00000 -1.20000 H6B 2 0.004081 0.279563 0.700979 11.00000 -1.20000 AFIX 0 C7 1 0.083837 0.162937 0.944441 11.00000 0.07287 0.05347 = 0.03637 -0.00252 0.02216 -0.01908 AFIX 23 H7A 2 0.091380 0.160779 0.987351 11.00000 -1.20000 H7B 2 0.086046 0.074177 0.934419 11.00000 -1.20000 AFIX 0 C8 1 -0.064340 0.245616 0.933660 11.00000 0.08671 0.10079 = 0.10057 0.01087 0.00526 -0.02262 AFIX 23 H8A 2 -0.069994 0.242120 0.890866 11.00000 -1.20000 H8B 2 -0.144796 0.202328 0.958179 11.00000 -1.20000 AFIX 0 C9 1 -0.089832 0.363991 0.944994 11.00000 0.10378 0.09807 = 0.11530 0.00535 -0.00133 -0.02226 AFIX 23 H9A 2 -0.011075 0.408108 0.919642 11.00000 -1.20000 H9B 2 -0.081983 0.367998 0.987503 11.00000 -1.20000 AFIX 0 C10 1 -0.243497 0.445585 0.935194 11.00000 0.08296 0.06254 = 0.15833 -0.02421 0.00393 -0.00816 AFIX 137 H10A 2 -0.257634 0.438172 0.894251 11.00000 -1.50000 H10B 2 -0.242606 0.535517 0.940962 11.00000 -1.50000 H10C 2 -0.322999 0.412315 0.964452 11.00000 -1.50000 AFIX 0 C11 1 0.699740 0.084289 0.745550 11.00000 0.03855 0.03681 = 0.02811 0.00599 -0.01133 -0.01067 AFIX 43 H11 2 0.689583 0.077259 0.788144 11.00000 -1.20000 AFIX 0 C12 1 0.808487 0.015851 0.705845 11.00000 0.03148 0.03156 = 0.04745 0.00549 -0.01039 -0.00570 AFIX 43 H12 2 0.884395 -0.045690 0.716577 11.00000 -1.20000 AFIX 0 C13 1 0.662879 0.144294 0.653658 11.00000 0.02583 0.03048 = 0.03327 -0.00047 0.00103 -0.00204 C14 1 0.598054 0.217282 0.605903 11.00000 0.03166 0.03407 = 0.02881 0.00047 -0.00034 0.00076 AFIX 43 H14 2 0.635621 0.203914 0.564734 11.00000 -1.20000 AFIX 0 C15 1 0.412240 0.376926 0.574200 11.00000 0.04177 0.03638 = 0.02863 0.00090 0.00144 0.00709 AFIX 23 H15A 2 0.469020 0.358757 0.533709 11.00000 -1.20000 H15B 2 0.404893 0.469600 0.578362 11.00000 -1.20000 AFIX 0 C16 1 0.258702 0.336779 0.582054 11.00000 0.04850 0.03837 = 0.04277 -0.01110 -0.01670 0.00694 AFIX 23 H16A 2 0.205005 0.389862 0.553110 11.00000 -1.20000 H16B 2 0.267416 0.246487 0.573099 11.00000 -1.20000 AFIX 0 C17 1 0.873375 0.003493 0.590732 11.00000 0.03084 0.04173 = 0.05141 0.00301 0.00723 0.00662 AFIX 23 H17A 2 0.974041 -0.026624 0.596478 11.00000 -1.20000 H17B 2 0.877553 0.074319 0.558582 11.00000 -1.20000 AFIX 0 C18 1 0.811693 -0.106449 0.569899 11.00000 0.03792 0.04873 = 0.03261 0.00432 0.00428 0.00689 AFIX 23 H18A 2 0.874384 -0.133720 0.531817 11.00000 -1.20000 H18B 2 0.713626 -0.074679 0.561412 11.00000 -1.20000 AFIX 0 C19 1 0.801020 -0.223882 0.616727 11.00000 0.04347 0.04246 = 0.04027 -0.00279 -0.01339 0.00325 AFIX 23 H19A 2 0.723452 -0.202236 0.651807 11.00000 -1.20000 H19B 2 0.894047 -0.246661 0.631156 11.00000 -1.20000 AFIX 0 C20 1 0.766177 -0.341939 0.587786 11.00000 0.05469 0.05329 = 0.05300 -0.00006 -0.02340 -0.00480 AFIX 137 H20A 2 0.845543 -0.366174 0.554415 11.00000 -1.50000 H20B 2 0.675303 -0.318648 0.572639 11.00000 -1.50000 H20C 2 0.756114 -0.414079 0.618389 11.00000 -1.50000 AFIX 0 C21 1 0.688540 0.461743 0.745706 11.00000 0.02627 0.05239 = 0.05023 -0.00585 -0.00231 -0.01313 AFIX 43 H21 2 0.767100 0.394458 0.742384 11.00000 -1.20000 AFIX 0 C22 1 0.691310 0.582476 0.763608 11.00000 0.03491 0.06272 = 0.05405 -0.00909 -0.00549 -0.02357 AFIX 43 H22 2 0.771851 0.612362 0.773992 11.00000 -1.20000 AFIX 0 C23 1 0.472485 0.571412 0.745081 11.00000 0.03388 0.03109 = 0.02587 -0.00314 -0.00105 -0.01258 C24 1 0.316371 0.596690 0.739537 11.00000 0.03829 0.02453 = 0.02049 -0.00063 -0.00761 -0.00212 AFIX 43 H24 2 0.260503 0.678188 0.744091 11.00000 -1.20000 AFIX 0 C25 1 0.108480 0.516719 0.719357 11.00000 0.02425 0.02969 = 0.04625 -0.00981 -0.00473 -0.00187 AFIX 23 H25A 2 0.065424 0.606505 0.724745 11.00000 -1.20000 H25B 2 0.051147 0.461048 0.749866 11.00000 -1.20000 AFIX 0 C26 1 0.102953 0.483374 0.655590 11.00000 0.02902 0.02961 = 0.03856 -0.00240 -0.01090 -0.00176 AFIX 23 H26A 2 0.000352 0.490000 0.651036 11.00000 -1.20000 H26B 2 0.151122 0.545369 0.625306 11.00000 -1.20000 AFIX 0 C27 1 0.504627 0.782308 0.784503 11.00000 0.05760 0.04227 = 0.05856 -0.01990 -0.00770 -0.02432 AFIX 23 H27A 2 0.413409 0.818535 0.770633 11.00000 -1.20000 H27B 2 0.579224 0.839159 0.767476 11.00000 -1.20000 AFIX 0 C28 1 0.478116 0.772802 0.856580 11.00000 0.03995 0.04227 = 0.08001 -0.01451 -0.01726 0.00141 AFIX 23 H28A 2 0.399251 0.719953 0.873043 11.00000 -1.20000 H28B 2 0.567535 0.729579 0.869969 11.00000 -1.20000 AFIX 0 C29 1 0.437973 0.901914 0.881577 11.00000 0.06026 0.06101 = 0.07298 -0.00877 -0.02072 -0.01874 AFIX 23 H29A 2 0.345558 0.943148 0.870134 11.00000 -1.20000 H29B 2 0.514216 0.956427 0.863398 11.00000 -1.20000 AFIX 0 C30 1 0.420808 0.892941 0.950525 11.00000 0.08816 0.10937 = 0.04525 -0.02085 -0.00928 -0.01649 AFIX 137 H30A 2 0.511552 0.851038 0.962135 11.00000 -1.50000 H30B 2 0.341690 0.843090 0.968836 11.00000 -1.50000 H30C 2 0.398234 0.978971 0.964572 11.00000 -1.50000 AFIX 0 HKLF 4 REM mm421_a.res in P-1 REM R1 = 0.0516 for 4016 Fo > 4sig(Fo) and 0.0830 for all 5685 data REM 499 parameters refined using 12 restraints END WGHT 0.0290 2.4057 REM Highest difference peak 0.781, deepest hole -0.361, 1-sigma level 0.068 Q1 1 -0.0405 0.2845 0.9716 11.00000 0.05 0.78 Q2 1 -0.1107 0.3421 0.8990 11.00000 0.05 0.78 Q3 1 0.4983 0.8606 0.8300 11.00000 0.05 0.46 Q4 1 -0.1527 0.8918 0.8475 11.00000 0.05 0.31 Q5 1 0.1013 0.7378 0.8998 11.00000 0.05 0.28 Q6 1 -0.1584 0.2997 0.8599 11.00000 0.05 0.28 Q7 1 0.0276 0.9077 0.8208 11.00000 0.05 0.27 Q8 1 0.4411 0.7232 0.6264 11.00000 0.05 0.27 Q9 1 0.1277 0.7553 0.8831 11.00000 0.05 0.27 Q10 1 0.0306 0.2757 0.8941 11.00000 0.05 0.26 Q11 1 -0.0560 0.2149 0.9269 11.00000 0.05 0.26 Q12 1 0.2459 0.6637 0.5442 11.00000 0.05 0.25 Q13 1 0.0240 0.7535 0.8807 11.00000 0.05 0.25 Q14 1 -0.0984 0.7863 0.7907 11.00000 0.05 0.25 Q15 1 0.6525 -0.2911 0.6893 11.00000 0.05 0.25 Q16 1 0.5820 0.4277 0.5028 11.00000 0.05 0.24 Q17 1 -0.0397 0.1780 1.0242 11.00000 0.05 0.24 Q18 1 -0.1211 0.3891 0.9524 11.00000 0.05 0.24 Q19 1 0.2715 0.2839 0.7414 11.00000 0.05 0.24 Q20 1 -0.0316 0.8213 0.8414 11.00000 0.05 0.23 ; _shelx_res_checksum 94935 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.165 _oxdiff_exptl_absorpt_empirical_full_min 0.873 _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_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.31770(6) 0.84299(5) 0.58802(4) 0.0309(2) Uani 0.71 1 d . . P A 3 P1 P 0.31770(6) 0.84299(5) 0.58802(4) 0.0309(2) Uani 0.29 1 d . . P A 4 F1 F 0.4560(3) 0.8544(3) 0.52708(18) 0.0480(11) Uani 1 1 d . . . . . F2 F 0.3844(4) 0.6871(3) 0.6042(2) 0.0641(13) Uani 1 1 d . . . . . F3 F 0.2130(3) 0.7929(3) 0.54300(19) 0.0570(12) Uani 1 1 d . . . . . F4 F 0.1764(3) 0.8306(3) 0.64917(18) 0.0503(11) Uani 1 1 d . . . . . F5 F 0.2454(3) 0.9980(3) 0.57228(18) 0.0484(11) Uani 1 1 d . . . . . F6 F 0.4192(3) 0.8924(3) 0.63332(19) 0.0570(12) Uani 1 1 d . . . . . As2 As -0.03008(7) 0.81575(6) 0.85946(4) 0.0358(2) Uani 0.71 1 d . . P B 5 P2 P -0.03008(7) 0.81575(6) 0.85946(4) 0.0358(2) Uani 0.29 1 d . . P B 6 F7 F 0.1014(4) 0.8579(3) 0.79957(19) 0.0656(14) Uani 1 1 d . . . . . F8 F 0.0516(5) 0.6626(3) 0.8596(2) 0.0902(17) Uani 1 1 d . . . . . F9 F -0.1309(5) 0.7840(4) 0.8097(2) 0.0830(15) Uani 1 1 d . . . . . F10 F -0.1623(4) 0.7751(4) 0.9187(2) 0.0736(15) Uani 1 1 d . . . . . F11 F -0.1095(4) 0.9713(3) 0.8572(2) 0.0764(15) Uani 1 1 d . . . . . F12 F 0.0705(4) 0.8520(4) 0.9079(2) 0.0746(14) Uani 1 1 d . . . . . Fe1 Fe 0.41318(7) 0.31499(6) 0.72150(4) 0.0272(2) Uani 1 1 d . . . . . N1 N 0.3669(4) 0.2910(4) 0.8229(2) 0.0334(14) Uani 1 1 d . . . . . N2 N 0.2448(4) 0.1854(4) 0.7445(3) 0.0288(13) Uani 1 1 d . . . . . N3 N 0.6086(4) 0.1645(4) 0.7127(3) 0.0316(14) Uani 1 1 d . . . . . N4 N 0.4857(4) 0.3022(4) 0.6220(2) 0.0308(14) Uani 1 1 d . . . . . N5 N 0.5510(4) 0.4558(4) 0.7334(2) 0.0338(14) Uani 1 1 d . . . . . N6 N 0.2630(4) 0.4984(3) 0.7280(2) 0.0287(13) Uani 1 1 d . . . . . N7 N 0.1763(4) 0.3521(3) 0.6445(2) 0.0291(13) Uani 1 1 d . . . . . N8 N 0.2110(5) 0.2220(4) 0.9047(3) 0.0410(15) Uani 1 1 d . . . . . N9 N 0.7858(4) 0.0537(4) 0.6484(3) 0.0312(14) Uani 1 1 d . . . . . N10 N 0.5544(4) 0.6513(4) 0.7635(2) 0.0366(15) Uani 1 1 d . . . . . C1 C 0.3953(6) 0.3340(5) 0.8751(3) 0.0442(19) Uani 1 1 d . . . . . H1 H 0.469332 0.384736 0.875585 0.053 Uiso 1 1 calc R . . . . C2 C 0.3019(7) 0.2927(6) 0.9250(3) 0.050(2) Uani 1 1 d . . . . . H2 H 0.299253 0.308829 0.965456 0.060 Uiso 1 1 calc R . . . . C3 C 0.2537(6) 0.2221(5) 0.8438(3) 0.0356(18) Uani 1 1 d . . . . . C4 C 0.1920(5) 0.1624(5) 0.8006(3) 0.0334(17) Uani 1 1 d . . . . . H4 H 0.117116 0.109781 0.813646 0.040 Uiso 1 1 calc R . . . . C5 C 0.1806(6) 0.1340(5) 0.6986(3) 0.0375(17) Uani 1 1 d . . . . . H5A H 0.119671 0.067413 0.718028 0.045 Uiso 1 1 calc R . . . . H5B H 0.258720 0.095633 0.667300 0.045 Uiso 1 1 calc R . . . . C6 C 0.0870(5) 0.2469(5) 0.6700(3) 0.0372(17) Uani 1 1 d . . . . . H6A H 0.047685 0.216996 0.637627 0.045 Uiso 1 1 calc R . . . . H6B H 0.004081 0.279563 0.700979 0.045 Uiso 1 1 calc R . . . . C7 C 0.0838(7) 0.1629(6) 0.9444(4) 0.058(2) Uani 1 1 d . . . . . H7A H 0.091380 0.160779 0.987351 0.069 Uiso 1 1 calc R . . . . H7B H 0.086046 0.074177 0.934419 0.069 Uiso 1 1 calc R . . . . C8 C -0.0643(9) 0.2456(8) 0.9337(5) 0.100(3) Uani 1 1 d . U . . . H8A H -0.069994 0.242120 0.890866 0.120 Uiso 1 1 calc R . . . . H8B H -0.144796 0.202328 0.958179 0.120 Uiso 1 1 calc R . . . . C9 C -0.0898(9) 0.3640(9) 0.9450(6) 0.109(3) Uani 1 1 d . U . . . H9A H -0.011075 0.408108 0.919642 0.130 Uiso 1 1 calc R . . . . H9B H -0.081983 0.367998 0.987503 0.130 Uiso 1 1 calc R . . . . C10 C -0.2435(8) 0.4456(7) 0.9352(5) 0.104(4) Uani 1 1 d . . . . . H10A H -0.257634 0.438172 0.894251 0.156 Uiso 1 1 calc GR . . . . H10B H -0.242606 0.535517 0.940962 0.156 Uiso 1 1 calc GR . . . . H10C H -0.322999 0.412315 0.964452 0.156 Uiso 1 1 calc GR . . . . C11 C 0.6997(5) 0.0843(5) 0.7456(3) 0.0338(17) Uani 1 1 d . . . . . H11 H 0.689583 0.077259 0.788144 0.041 Uiso 1 1 calc R . . . . C12 C 0.8085(5) 0.0159(5) 0.7058(4) 0.0369(19) Uani 1 1 d . . . . . H12 H 0.884395 -0.045690 0.716577 0.044 Uiso 1 1 calc R . . . . C13 C 0.6629(5) 0.1443(4) 0.6537(3) 0.0311(18) Uani 1 1 d . . . . . C14 C 0.5981(5) 0.2173(4) 0.6059(3) 0.0330(17) Uani 1 1 d . . . . . H14 H 0.635621 0.203914 0.564734 0.040 Uiso 1 1 calc R . . . . C15 C 0.4122(5) 0.3769(5) 0.5742(3) 0.0383(17) Uani 1 1 d . . . . . H15A H 0.469020 0.358757 0.533709 0.046 Uiso 1 1 calc R . . . . H15B H 0.404893 0.469600 0.578362 0.046 Uiso 1 1 calc R . . . . C16 C 0.2587(6) 0.3368(5) 0.5821(3) 0.0428(18) Uani 1 1 d . . . . . H16A H 0.205005 0.389862 0.553110 0.051 Uiso 1 1 calc R . . . . H16B H 0.267416 0.246487 0.573099 0.051 Uiso 1 1 calc R . . . . C17 C 0.8734(5) 0.0035(5) 0.5907(3) 0.045(2) Uani 1 1 d . . . . . H17A H 0.974041 -0.026624 0.596478 0.054 Uiso 1 1 calc R . . . . H17B H 0.877553 0.074319 0.558582 0.054 Uiso 1 1 calc R . . . . C18 C 0.8117(6) -0.1064(5) 0.5699(3) 0.0432(18) Uani 1 1 d . . . . . H18A H 0.874384 -0.133720 0.531817 0.052 Uiso 1 1 calc R . . . . H18B H 0.713626 -0.074679 0.561412 0.052 Uiso 1 1 calc R . . . . C19 C 0.8010(6) -0.2239(5) 0.6167(3) 0.0423(18) Uani 1 1 d . . . . . H19A H 0.723452 -0.202236 0.651807 0.051 Uiso 1 1 calc R . . . . H19B H 0.894047 -0.246661 0.631156 0.051 Uiso 1 1 calc R . . . . C20 C 0.7662(7) -0.3419(6) 0.5878(3) 0.052(2) Uani 1 1 d . . . . . H20A H 0.845543 -0.366174 0.554415 0.078 Uiso 1 1 calc GR . . . . H20B H 0.675303 -0.318648 0.572639 0.078 Uiso 1 1 calc GR . . . . H20C H 0.756114 -0.414079 0.618389 0.078 Uiso 1 1 calc GR . . . . C21 C 0.6885(5) 0.4617(5) 0.7457(3) 0.0427(19) Uani 1 1 d . . . . . H21 H 0.767100 0.394458 0.742384 0.051 Uiso 1 1 calc R . . . . C22 C 0.6913(6) 0.5825(6) 0.7636(3) 0.049(2) Uani 1 1 d . . . . . H22 H 0.771851 0.612362 0.773992 0.059 Uiso 1 1 calc R . . . . C23 C 0.4725(5) 0.5714(4) 0.7451(3) 0.0300(16) Uani 1 1 d . . . . . C24 C 0.3164(5) 0.5967(4) 0.7395(3) 0.0278(15) Uani 1 1 d . . . . . H24 H 0.260503 0.678188 0.744091 0.033 Uiso 1 1 calc R . . . . C25 C 0.1085(5) 0.5167(5) 0.7194(3) 0.0333(17) Uani 1 1 d . . . . . H25A H 0.065424 0.606505 0.724745 0.040 Uiso 1 1 calc R . . . . H25B H 0.051147 0.461048 0.749866 0.040 Uiso 1 1 calc R . . . . C26 C 0.1030(5) 0.4834(4) 0.6556(3) 0.0320(16) Uani 1 1 d . . . . . H26A H 0.000352 0.490000 0.651036 0.038 Uiso 1 1 calc R . . . . H26B H 0.151122 0.545369 0.625306 0.038 Uiso 1 1 calc R . . . . C27 C 0.5046(7) 0.7823(5) 0.7845(3) 0.050(2) Uani 1 1 d . . . . . H27A H 0.413409 0.818535 0.770633 0.060 Uiso 1 1 calc R . . . . H27B H 0.579224 0.839159 0.767476 0.060 Uiso 1 1 calc R . . . . C28 C 0.4781(6) 0.7728(5) 0.8566(4) 0.053(2) Uani 1 1 d . . . . . H28A H 0.399251 0.719953 0.873043 0.064 Uiso 1 1 calc R . . . . H28B H 0.567535 0.729579 0.869969 0.064 Uiso 1 1 calc R . . . . C29 C 0.4380(7) 0.9019(6) 0.8816(4) 0.062(2) Uani 1 1 d . . . . . H29A H 0.345558 0.943148 0.870134 0.075 Uiso 1 1 calc R . . . . H29B H 0.514216 0.956427 0.863398 0.075 Uiso 1 1 calc R . . . . C30 C 0.4208(9) 0.8929(8) 0.9505(4) 0.080(3) Uani 1 1 d . . . . . H30A H 0.511552 0.851038 0.962135 0.120 Uiso 1 1 calc GR . . . . H30B H 0.341690 0.843090 0.968836 0.120 Uiso 1 1 calc GR . . . . H30C H 0.398234 0.978971 0.964572 0.120 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 As1 0.0320(3) 0.0281(3) 0.0318(7) -0.0058(3) -0.0032(3) -0.0025(2) P1 0.0320(3) 0.0281(3) 0.0318(7) -0.0058(3) -0.0032(3) -0.0025(2) F1 0.0445(16) 0.0474(17) 0.050(3) -0.0057(18) 0.0012(19) -0.0105(14) F2 0.066(2) 0.0336(16) 0.078(4) 0.0034(18) 0.009(2) 0.0045(15) F3 0.0553(18) 0.075(2) 0.048(3) -0.024(2) -0.002(2) -0.0279(18) F4 0.0450(17) 0.0598(19) 0.036(3) 0.0016(19) 0.0050(19) 0.0032(15) F5 0.0529(17) 0.0360(15) 0.056(3) -0.0031(17) -0.013(2) -0.0001(14) F6 0.0451(17) 0.073(2) 0.058(3) -0.024(2) -0.021(2) 0.0043(16) As2 0.0452(4) 0.0361(3) 0.0279(7) -0.0040(3) -0.0049(4) -0.0131(3) P2 0.0452(4) 0.0361(3) 0.0279(7) -0.0040(3) -0.0049(4) -0.0131(3) F7 0.092(3) 0.0488(18) 0.045(3) -0.0008(19) 0.019(3) -0.0186(18) F8 0.117(3) 0.047(2) 0.087(4) 0.014(2) 0.009(3) 0.000(2) F9 0.125(3) 0.094(3) 0.054(4) 0.003(3) -0.045(3) -0.058(3) F10 0.064(2) 0.101(3) 0.058(4) -0.011(3) 0.008(3) -0.041(2) F11 0.074(2) 0.052(2) 0.102(4) -0.021(2) -0.010(3) -0.0016(18) F12 0.066(2) 0.121(3) 0.047(4) -0.004(3) -0.017(2) -0.040(2) Fe1 0.0266(3) 0.0273(3) 0.0264(7) -0.0047(3) 0.0000(4) -0.0049(3) N1 0.033(2) 0.042(2) 0.028(4) -0.011(2) 0.002(2) -0.0150(19) N2 0.033(2) 0.029(2) 0.025(4) -0.007(2) -0.006(2) -0.0050(17) N3 0.032(2) 0.030(2) 0.034(5) -0.001(2) -0.011(3) -0.0047(18) N4 0.029(2) 0.029(2) 0.031(4) 0.002(2) -0.001(2) -0.0028(17) N5 0.0254(19) 0.032(2) 0.042(4) -0.001(2) -0.001(2) -0.0079(17) N6 0.029(2) 0.030(2) 0.027(4) -0.006(2) -0.003(2) -0.0033(17) N7 0.034(2) 0.028(2) 0.025(4) -0.005(2) -0.005(2) -0.0040(17) N8 0.049(3) 0.049(3) 0.024(5) 0.000(3) 0.002(3) -0.016(2) N9 0.027(2) 0.033(2) 0.031(5) 0.001(2) -0.005(3) -0.0022(18) N10 0.043(2) 0.038(2) 0.035(5) -0.003(2) -0.010(3) -0.018(2) C1 0.055(3) 0.051(3) 0.035(6) -0.012(3) -0.016(4) -0.018(3) C2 0.066(4) 0.062(4) 0.025(6) -0.006(4) -0.008(4) -0.017(3) C3 0.037(3) 0.035(3) 0.033(6) -0.006(3) 0.003(3) -0.009(2) C4 0.035(3) 0.030(2) 0.036(6) -0.007(3) -0.001(3) -0.009(2) C5 0.052(3) 0.028(2) 0.038(5) -0.007(3) -0.014(3) -0.010(2) C6 0.041(3) 0.038(3) 0.040(5) -0.003(3) -0.018(3) -0.015(2) C7 0.073(4) 0.053(3) 0.036(6) -0.003(3) 0.022(4) -0.019(3) C8 0.087(4) 0.101(4) 0.101(5) 0.011(4) 0.005(4) -0.023(4) C9 0.104(4) 0.098(4) 0.115(6) 0.005(4) -0.001(4) -0.022(4) C10 0.083(5) 0.063(4) 0.158(12) -0.024(6) 0.004(7) -0.008(4) C11 0.039(3) 0.037(3) 0.028(5) 0.006(3) -0.011(3) -0.011(2) C12 0.031(3) 0.032(3) 0.047(7) 0.005(3) -0.010(3) -0.006(2) C13 0.026(2) 0.030(2) 0.033(6) 0.000(3) 0.001(3) -0.002(2) C14 0.032(3) 0.034(3) 0.029(5) 0.000(3) 0.000(3) 0.001(2) C15 0.042(3) 0.036(3) 0.029(5) 0.001(3) 0.001(3) 0.007(2) C16 0.048(3) 0.038(3) 0.043(6) -0.011(3) -0.017(3) 0.007(2) C17 0.031(3) 0.042(3) 0.051(6) 0.003(3) 0.007(3) 0.007(2) C18 0.038(3) 0.049(3) 0.033(6) 0.004(3) 0.004(3) 0.007(3) C19 0.043(3) 0.042(3) 0.040(6) -0.003(3) -0.013(3) 0.003(2) C20 0.055(3) 0.053(3) 0.053(6) 0.000(4) -0.023(4) -0.005(3) C21 0.026(2) 0.052(3) 0.050(6) -0.006(3) -0.002(3) -0.013(2) C22 0.035(3) 0.063(4) 0.054(7) -0.009(4) -0.005(3) -0.024(3) C23 0.034(2) 0.031(2) 0.026(5) -0.003(3) -0.001(3) -0.013(2) C24 0.038(3) 0.025(2) 0.020(5) -0.001(2) -0.008(3) -0.002(2) C25 0.024(2) 0.030(2) 0.046(5) -0.010(3) -0.005(3) -0.002(2) C26 0.029(2) 0.030(2) 0.039(5) -0.002(3) -0.011(3) -0.002(2) C27 0.058(3) 0.042(3) 0.059(6) -0.020(3) -0.008(4) -0.024(3) C28 0.040(3) 0.042(3) 0.080(7) -0.015(4) -0.017(4) 0.001(3) C29 0.060(4) 0.061(4) 0.073(8) -0.009(4) -0.021(5) -0.019(3) C30 0.088(5) 0.109(6) 0.045(7) -0.021(5) -0.009(6) -0.016(5) 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 F1 As1 F2 90.44(16) F1 As1 F3 89.93(16) F1 As1 F4 179.25(17) F1 As1 F5 90.89(16) F1 As1 F6 90.84(17) F2 As1 F3 89.43(19) F2 As1 F4 89.49(17) F2 As1 F5 178.21(15) F2 As1 F6 90.6(2) F4 As1 F3 89.32(16) F5 As1 F3 89.37(18) F5 As1 F4 89.17(16) F6 As1 F3 179.23(16) F6 As1 F4 89.91(18) F6 As1 F5 90.58(17) F1 P1 F2 90.44(16) F1 P1 F3 89.93(16) F1 P1 F4 179.25(17) F1 P1 F5 90.89(16) F1 P1 F6 90.84(17) F2 P1 F3 89.43(19) F2 P1 F4 89.49(17) F2 P1 F5 178.21(15) F2 P1 F6 90.6(2) F4 P1 F3 89.32(16) F5 P1 F3 89.37(18) F5 P1 F4 89.17(16) F6 P1 F3 179.23(16) F6 P1 F4 89.91(18) F6 P1 F5 90.58(17) F8 As2 F7 89.86(18) F8 As2 F9 89.6(2) F8 As2 F10 90.7(2) F8 As2 F11 178.2(2) F8 As2 F12 91.8(2) F9 As2 F7 89.1(2) F9 As2 F11 89.9(2) F10 As2 F7 179.3(2) F10 As2 F9 90.5(2) F10 As2 F11 91.0(2) F11 As2 F7 88.44(19) F12 As2 F7 89.8(2) F12 As2 F9 178.2(2) F12 As2 F10 90.5(2) F12 As2 F11 88.6(2) F8 P2 F7 89.86(18) F8 P2 F9 89.6(2) F8 P2 F10 90.7(2) F8 P2 F11 178.2(2) F8 P2 F12 91.8(2) F9 P2 F7 89.1(2) F9 P2 F11 89.9(2) F10 P2 F7 179.3(2) F10 P2 F9 90.5(2) F10 P2 F11 91.0(2) F11 P2 F7 88.44(19) F12 P2 F7 89.8(2) F12 P2 F9 178.2(2) F12 P2 F10 90.5(2) F12 P2 F11 88.6(2) N2 Fe1 N1 75.39(18) N2 Fe1 N3 97.60(14) N2 Fe1 N4 102.44(17) N2 Fe1 N6 97.19(14) N3 Fe1 N1 93.83(19) N4 Fe1 N1 168.93(16) N4 Fe1 N3 75.58(19) N5 Fe1 N1 84.49(17) N5 Fe1 N2 159.02(19) N5 Fe1 N3 89.49(14) N5 Fe1 N4 98.44(16) N5 Fe1 N6 75.85(14) N6 Fe1 N1 87.77(17) N6 Fe1 N3 165.05(13) N6 Fe1 N4 103.30(18) C1 N1 Fe1 144.1(4) C3 N1 Fe1 111.0(4) C3 N1 C1 104.1(5) C4 N2 Fe1 117.1(4) C4 N2 C5 118.9(4) C5 N2 Fe1 123.7(4) C11 N3 Fe1 143.2(5) C13 N3 Fe1 110.8(4) C13 N3 C11 105.9(5) C14 N4 Fe1 115.3(5) C14 N4 C15 119.0(5) C15 N4 Fe1 125.6(3) C21 N5 Fe1 140.3(4) C23 N5 Fe1 112.0(3) C23 N5 C21 105.9(4) C24 N6 Fe1 116.4(3) C24 N6 C25 118.2(4) C25 N6 Fe1 125.4(3) C16 N7 C6 114.3(4) C26 N7 C6 115.3(4) C26 N7 C16 114.8(5) C2 N8 C7 125.1(6) C3 N8 C2 107.1(5) C3 N8 C7 127.7(5) C12 N9 C13 106.8(5) C12 N9 C17 126.9(5) C13 N9 C17 126.3(6) C22 N10 C27 125.8(5) C23 N10 C22 106.5(4) C23 N10 C27 127.5(4) N1 C1 H1 124.7 C2 C1 N1 110.7(5) C2 C1 H1 124.7 N8 C2 H2 126.8 C1 C2 N8 106.5(6) C1 C2 H2 126.8 N1 C3 C4 119.4(6) N8 C3 N1 111.7(5) N8 C3 C4 128.9(5) N2 C4 C3 116.6(5) N2 C4 H4 121.7 C3 C4 H4 121.7 N2 C5 H5A 110.2 N2 C5 H5B 110.2 N2 C5 C6 107.6(4) H5A C5 H5B 108.5 C6 C5 H5A 110.2 C6 C5 H5B 110.2 N7 C6 C5 110.5(4) N7 C6 H6A 109.6 N7 C6 H6B 109.6 C5 C6 H6A 109.6 C5 C6 H6B 109.6 H6A C6 H6B 108.1 N8 C7 H7A 109.8 N8 C7 H7B 109.8 N8 C7 C8 109.2(6) H7A C7 H7B 108.3 C8 C7 H7A 109.8 C8 C7 H7B 109.8 C7 C8 H8A 107.4 C7 C8 H8B 107.4 H8A C8 H8B 106.9 C9 C8 C7 119.7(9) C9 C8 H8A 107.4 C9 C8 H8B 107.4 C8 C9 H9A 107.6 C8 C9 H9B 107.6 C8 C9 C10 118.8(9) H9A C9 H9B 107.0 C10 C9 H9A 107.6 C10 C9 H9B 107.6 C9 C10 H10A 109.5 C9 C10 H10B 109.5 C9 C10 H10C 109.5 H10A C10 H10B 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 N3 C11 H11 125.5 N3 C11 C12 109.1(6) C12 C11 H11 125.5 N9 C12 C11 107.6(5) N9 C12 H12 126.2 C11 C12 H12 126.2 N3 C13 N9 110.6(6) N3 C13 C14 121.1(5) N9 C13 C14 128.2(6) N4 C14 C13 117.2(6) N4 C14 H14 121.4 C13 C14 H14 121.4 N4 C15 H15A 110.1 N4 C15 H15B 110.1 N4 C15 C16 107.9(5) H15A C15 H15B 108.4 C16 C15 H15A 110.1 C16 C15 H15B 110.1 N7 C16 C15 111.0(5) N7 C16 H16A 109.4 N7 C16 H16B 109.4 C15 C16 H16A 109.4 C15 C16 H16B 109.4 H16A C16 H16B 108.0 N9 C17 H17A 108.8 N9 C17 H17B 108.8 N9 C17 C18 113.6(4) H17A C17 H17B 107.7 C18 C17 H17A 108.8 C18 C17 H17B 108.8 C17 C18 H18A 108.9 C17 C18 H18B 108.9 C17 C18 C19 113.5(6) H18A C18 H18B 107.7 C19 C18 H18A 108.9 C19 C18 H18B 108.9 C18 C19 H19A 109.5 C18 C19 H19B 109.5 C18 C19 C20 110.6(6) H19A C19 H19B 108.1 C20 C19 H19A 109.5 C20 C19 H19B 109.5 C19 C20 H20A 109.5 C19 C20 H20B 109.5 C19 C20 H20C 109.5 H20A C20 H20B 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 N5 C21 H21 125.6 C22 C21 N5 108.8(5) C22 C21 H21 125.6 N10 C22 C21 107.5(5) N10 C22 H22 126.3 C21 C22 H22 126.3 N5 C23 N10 111.3(4) N5 C23 C24 120.4(4) N10 C23 C24 128.3(4) N6 C24 C23 114.7(4) N6 C24 H24 122.6 C23 C24 H24 122.6 N6 C25 H25A 109.7 N6 C25 H25B 109.7 N6 C25 C26 109.7(4) H25A C25 H25B 108.2 C26 C25 H25A 109.7 C26 C25 H25B 109.7 N7 C26 C25 111.1(5) N7 C26 H26A 109.4 N7 C26 H26B 109.4 C25 C26 H26A 109.4 C25 C26 H26B 109.4 H26A C26 H26B 108.0 N10 C27 H27A 109.9 N10 C27 H27B 109.9 N10 C27 C28 108.9(5) H27A C27 H27B 108.3 C28 C27 H27A 109.9 C28 C27 H27B 109.9 C27 C28 H28A 109.1 C27 C28 H28B 109.1 H28A C28 H28B 107.8 C29 C28 C27 112.5(6) C29 C28 H28A 109.1 C29 C28 H28B 109.1 C28 C29 H29A 109.1 C28 C29 H29B 109.1 C28 C29 C30 112.3(7) H29A C29 H29B 107.9 C30 C29 H29A 109.1 C30 C29 H29B 109.1 C29 C30 H30A 109.5 C29 C30 H30B 109.5 C29 C30 H30C 109.5 H30A C30 H30B 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance As1 F1 1.676(3) As1 F2 1.676(3) As1 F3 1.698(3) As1 F4 1.697(3) As1 F5 1.682(3) As1 F6 1.678(3) P1 F1 1.676(3) P1 F2 1.676(3) P1 F3 1.698(3) P1 F4 1.697(3) P1 F5 1.682(3) P1 F6 1.678(3) As2 F7 1.683(3) As2 F8 1.660(4) As2 F9 1.675(4) As2 F10 1.674(4) As2 F11 1.676(3) As2 F12 1.667(4) P2 F7 1.683(3) P2 F8 1.660(4) P2 F9 1.675(4) P2 F10 1.674(4) P2 F11 1.676(3) P2 F12 1.667(4) Fe1 N1 2.206(5) Fe1 N2 2.164(4) Fe1 N3 2.204(4) Fe1 N4 2.194(5) Fe1 N5 2.154(3) Fe1 N6 2.190(4) N1 C1 1.375(8) N1 C3 1.338(6) N2 C4 1.257(7) N2 C5 1.464(7) N3 C11 1.363(8) N3 C13 1.337(8) N4 C14 1.281(6) N4 C15 1.470(8) N5 C21 1.371(6) N5 C23 1.332(6) N6 C24 1.272(5) N6 C25 1.468(6) N7 C6 1.467(6) N7 C16 1.457(7) N7 C26 1.456(5) N8 C2 1.366(7) N8 C3 1.334(8) N8 C7 1.493(7) N9 C12 1.347(8) N9 C13 1.362(6) N9 C17 1.475(7) N10 C22 1.363(7) N10 C23 1.352(6) N10 C27 1.468(6) C1 H1 0.9300 C1 C2 1.337(8) C2 H2 0.9300 C3 C4 1.450(8) C4 H4 0.9300 C5 H5A 0.9700 C5 H5B 0.9700 C5 C6 1.516(8) C6 H6A 0.9700 C6 H6B 0.9700 C7 H7A 0.9700 C7 H7B 0.9700 C7 C8 1.558(11) C8 H8A 0.9700 C8 H8B 0.9700 C8 C9 1.262(9) C9 H9A 0.9700 C9 H9B 0.9700 C9 C10 1.591(13) C10 H10A 0.9600 C10 H10B 0.9600 C10 H10C 0.9600 C11 H11 0.9300 C11 C12 1.367(7) C12 H12 0.9300 C13 C14 1.421(9) C14 H14 0.9300 C15 H15A 0.9700 C15 H15B 0.9700 C15 C16 1.516(7) C16 H16A 0.9700 C16 H16B 0.9700 C17 H17A 0.9700 C17 H17B 0.9700 C17 C18 1.507(7) C18 H18A 0.9700 C18 H18B 0.9700 C18 C19 1.520(8) C19 H19A 0.9700 C19 H19B 0.9700 C19 C20 1.551(7) C20 H20A 0.9600 C20 H20B 0.9600 C20 H20C 0.9600 C21 H21 0.9300 C21 C22 1.364(7) C22 H22 0.9300 C23 C24 1.462(7) C24 H24 0.9300 C25 H25A 0.9700 C25 H25B 0.9700 C25 C26 1.511(8) C26 H26A 0.9700 C26 H26B 0.9700 C27 H27A 0.9700 C27 H27B 0.9700 C27 C28 1.568(10) C28 H28A 0.9700 C28 H28B 0.9700 C28 C29 1.477(7) C29 H29A 0.9700 C29 H29B 0.9700 C29 C30 1.505(11) C30 H30A 0.9600 C30 H30B 0.9600 C30 H30C 0.9600