#------------------------------------------------------------------------------ #$Date: 2019-02-23 01:24:51 +0200 (Sat, 23 Feb 2019) $ #$Revision: 213799 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/06/1550642.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_1550642 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 93.890(17) _cell_angle_beta 93.68(2) _cell_angle_gamma 100.469(19) _cell_formula_units_Z 2 _cell_length_a 9.588(3) _cell_length_b 10.0652(19) _cell_length_c 21.074(4) _cell_measurement_reflns_used 1186 _cell_measurement_temperature 157.00(10) _cell_measurement_theta_max 19.5240 _cell_measurement_theta_min 3.6110 _cell_volume 1989.2(8) _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 157.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0267 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.850 _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 -40.00 55.00 1.00 20.00 -- -17.88 38.00 -90.00 95 2 \w -47.00 12.00 1.00 20.00 -- -17.88 -77.00 30.00 59 3 \w -67.00 0.00 1.00 20.00 -- -17.88 -57.00 120.00 67 4 \w -84.00 -38.00 1.00 20.00 -- -17.88 -38.00 90.00 46 5 \w -3.00 89.00 1.00 20.00 -- 18.67 77.00 0.00 92 6 \w 20.00 58.00 1.00 20.00 -- 18.67 -99.00 -60.00 38 ; _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 -0.0313870000 _diffrn_orient_matrix_UB_12 0.0407175000 _diffrn_orient_matrix_UB_13 0.0216143000 _diffrn_orient_matrix_UB_21 0.0483589000 _diffrn_orient_matrix_UB_22 -0.0111931000 _diffrn_orient_matrix_UB_23 0.0251040000 _diffrn_orient_matrix_UB_31 0.0486859000 _diffrn_orient_matrix_UB_32 0.0581926000 _diffrn_orient_matrix_UB_33 -0.0069069000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1247 _diffrn_reflns_av_unetI/netI 0.2876 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.850 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 15794 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.850 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.178 _diffrn_reflns_theta_min 3.305 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.668 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.35481 _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 1.598 _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 1.148 _refine_diff_density_min -1.068 _refine_diff_density_rms 0.150 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 499 _refine_ls_number_reflns 9142 _refine_ls_number_restraints 30 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.2789 _refine_ls_R_factor_gt 0.1247 _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^)+(0.1345P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2859 _refine_ls_wR_factor_ref 0.3885 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2958 _reflns_number_total 9142 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc05256e2.cif _cod_data_source_block mm421_157kbis _cod_database_code 1550642 _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 0.967 _shelx_estimated_absorpt_t_min 0.788 _reflns_odcompleteness_completeness 99.77 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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 {P2, As2} {P1, As1} 3. Uiso/Uaniso restraints and constraints Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2 Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2 Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2 Uanis(P2) = Uanis(As2) Uanis(P1) = Uanis(As1) 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_157kbis_a.res in P-1 mm421_157kbis.res created by SHELXL-2016/6 at 13:26:42 on 15-Jun-2018 REM Old TITL MM421_157Kbis in P-1 REM SHELXT solution in P-1 REM R1 0.335, Rweak 0.078, Alpha 0.115, Orientation as input REM Formula found by SHELXT: C33 N7 O12 Br3 CELL 0.71073 9.5882 10.0652 21.0736 93.89 93.684 100.469 ZERR 2 0.0026 0.0019 0.0042 0.017 0.021 0.019 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 C9 C8 ISOR 0.005 0.2 C28 C29 ISOR 0.005 0.2 C27 EADP P2 As2 EADP P1 As1 EXYZ P2 As2 EXYZ P1 As1 L.S. 20 PLAN 20 SIZE 0.15 0.12 0.02 BOND $H list 4 fmap 2 53 acta REM REM REM WGHT 0.134500 FVAR 0.34906 PART 6 AS1 3 0.796578 0.758228 0.525828 10.71000 0.05003 0.02899 = 0.06680 -0.00368 0.01168 0.00301 PART 0 PART 5 P1 7 0.796578 0.758228 0.525828 10.29000 0.05003 0.02899 = 0.06680 -0.00368 0.01168 0.00301 PART 0 F1 4 0.787247 0.760087 0.446077 11.00000 0.03916 0.05415 = 0.07086 0.00486 0.02050 0.01447 F2 4 0.644917 0.644526 0.518878 11.00000 0.05531 0.05833 = 0.11716 -0.00797 0.04287 -0.01304 F3 4 0.887202 0.630607 0.521646 11.00000 0.05737 0.04887 = 0.09290 0.01294 0.02055 0.01304 F4 4 0.805929 0.758145 0.604696 11.00000 0.09144 0.07067 = 0.07653 0.00761 0.02524 0.03570 F5 4 0.948351 0.872613 0.532391 11.00000 0.05983 0.03909 = 0.14674 -0.00340 -0.02347 -0.01300 F6 4 0.704011 0.888799 0.529196 11.00000 0.07544 0.06180 = 0.09086 -0.00465 0.02548 0.02781 PART 4 AS2 3 1.075674 0.786589 0.867867 10.71000 0.05558 0.04826 = 0.05860 -0.00013 0.02177 0.01119 PART 0 PART 3 P2 7 1.075674 0.786589 0.867867 10.29000 0.05558 0.04826 = 0.05860 -0.00013 0.02177 0.01119 PART 0 F7 4 0.994350 0.857419 0.810729 11.00000 0.05317 0.08331 = 0.07844 0.00755 0.03675 0.01228 F8 4 0.950121 0.645512 0.855321 11.00000 0.05806 0.07608 = 0.09473 0.01677 0.02134 -0.00406 F9 4 1.170228 0.724227 0.811403 11.00000 0.07239 0.06512 = 0.09791 -0.01114 0.03837 0.02369 F10 4 1.158159 0.717111 0.923114 11.00000 0.05605 0.07374 = 0.09454 0.00343 0.02749 0.02918 F11 4 1.203208 0.925658 0.878451 11.00000 0.05930 0.07288 = 0.09629 -0.00821 0.01461 0.00657 F12 4 0.983893 0.851534 0.922627 11.00000 0.12129 0.10166 = 0.08136 0.00796 0.05414 0.05351 FE1 5 0.667318 0.295541 0.723051 11.00000 0.04467 0.02945 = 0.05792 -0.00348 0.02125 0.00275 N1 6 0.720220 0.304924 0.814955 11.00000 0.06062 0.03317 = 0.06180 -0.00513 0.03633 -0.00220 N2 6 0.795004 0.162787 0.723305 11.00000 0.03876 0.03956 = 0.03775 -0.00219 0.02038 -0.00377 N3 6 0.498818 0.153557 0.728224 11.00000 0.03805 0.03244 = 0.05621 -0.01112 0.00945 0.00256 N4 6 0.607303 0.265295 0.632326 11.00000 0.05131 0.03363 = 0.06457 0.01681 0.02876 0.00289 N5 6 0.551637 0.435457 0.735373 11.00000 0.06708 0.03903 = 0.03393 0.00707 0.02376 0.01089 N6 6 0.816316 0.457354 0.716796 11.00000 0.03752 0.02647 = 0.05592 -0.00384 0.00970 -0.00068 N7 6 0.897555 0.290292 0.612843 11.00000 0.05044 0.04564 = 0.04636 -0.01319 0.02729 -0.00137 N8 6 0.850078 0.235272 0.893400 11.00000 0.06036 0.03860 = 0.06283 -0.00568 0.01415 0.00897 N9 6 0.307471 0.020424 0.676351 11.00000 0.04656 0.03790 = 0.06541 -0.00733 0.01605 0.00037 N10 6 0.550051 0.654390 0.756701 11.00000 0.04996 0.04889 = 0.09840 -0.00040 0.03543 0.02239 C1 1 0.699533 0.372177 0.871709 11.00000 0.07109 0.05259 = 0.05310 0.00438 0.00927 0.02497 AFIX 43 H1 2 0.640546 0.435406 0.876595 11.00000 -1.20000 AFIX 0 C2 1 0.780328 0.330420 0.919777 11.00000 0.04664 0.04657 = 0.07376 -0.01241 0.03657 -0.00269 AFIX 43 H2 2 0.786734 0.361147 0.962681 11.00000 -1.20000 AFIX 0 C3 1 0.815143 0.225405 0.829638 11.00000 0.04549 0.02355 = 0.07417 -0.00378 0.02331 -0.00064 C4 1 0.852625 0.143883 0.777267 11.00000 0.04407 0.03480 = 0.06564 -0.00393 0.02498 0.01207 AFIX 43 H4 2 0.913608 0.082636 0.782265 11.00000 -1.20000 AFIX 0 C5 1 0.827548 0.080715 0.668189 11.00000 0.04691 0.03960 = 0.06787 -0.00365 0.02451 0.01593 AFIX 23 H5A 2 0.742180 0.049805 0.639939 11.00000 -1.20000 H5B 2 0.861691 0.001753 0.682266 11.00000 -1.20000 AFIX 0 C6 1 0.941328 0.165898 0.632599 11.00000 0.06347 0.03998 = 0.04173 -0.00546 0.03729 0.01020 AFIX 23 H6A 2 1.028828 0.189764 0.660010 11.00000 -1.20000 H6B 2 0.960194 0.112396 0.595172 11.00000 -1.20000 AFIX 0 C7 1 0.952716 0.167614 0.925499 11.00000 0.07225 0.06245 = 0.06045 -0.01470 0.01522 0.00496 AFIX 23 H7A 2 0.938666 0.074573 0.907307 11.00000 -1.20000 H7B 2 0.934294 0.165516 0.970178 11.00000 -1.20000 AFIX 0 C8 1 1.107013 0.234033 0.920890 11.00000 0.09478 0.09339 = 0.10152 0.00145 0.00511 0.01679 AFIX 23 H8A 2 1.166238 0.183618 0.945009 11.00000 -1.20000 H8B 2 1.127740 0.223017 0.876596 11.00000 -1.20000 AFIX 0 C9 1 1.149148 0.369041 0.941322 11.00000 0.13610 0.13624 = 0.14072 0.01038 0.00902 0.02482 AFIX 23 H9A 2 1.131994 0.381979 0.985984 11.00000 -1.20000 H9B 2 1.091968 0.421618 0.917399 11.00000 -1.20000 AFIX 0 C10 1 1.314524 0.424456 0.932796 11.00000 0.08416 0.09280 = 0.14593 -0.01340 0.03411 0.01025 AFIX 137 H10A 2 1.328678 0.428585 0.888235 11.00000 -1.50000 H10B 2 1.370710 0.364446 0.950770 11.00000 -1.50000 H10C 2 1.342899 0.513416 0.954294 11.00000 -1.50000 AFIX 0 C11 1 0.412091 0.091371 0.771957 11.00000 0.03353 0.04253 = 0.07984 0.00629 0.03179 -0.00746 AFIX 43 H11 2 0.429963 0.104243 0.816055 11.00000 -1.20000 AFIX 0 C12 1 0.300105 0.010980 0.741427 11.00000 0.07051 0.05250 = 0.05470 0.00120 0.03206 0.02098 AFIX 43 H12 2 0.228022 -0.043167 0.760505 11.00000 -1.20000 AFIX 0 C13 1 0.434158 0.112064 0.671309 11.00000 0.03516 0.03124 = 0.06865 0.00181 0.00682 -0.00645 C14 1 0.490945 0.174597 0.616364 11.00000 0.04408 0.04179 = 0.07812 0.00405 0.01620 0.02066 AFIX 43 H14 2 0.450238 0.153337 0.574820 11.00000 -1.20000 AFIX 0 C15 1 0.666980 0.338234 0.580397 11.00000 0.03569 0.05043 = 0.04981 0.00983 0.02811 0.00097 AFIX 23 H15A 2 0.692907 0.434204 0.593749 11.00000 -1.20000 H15B 2 0.596736 0.326692 0.544254 11.00000 -1.20000 AFIX 0 C16 1 0.797953 0.284697 0.560997 11.00000 0.08167 0.05687 = 0.03528 -0.00545 0.03152 0.00766 AFIX 23 H16A 2 0.769548 0.191616 0.543052 11.00000 -1.20000 H16B 2 0.841245 0.338019 0.528306 11.00000 -1.20000 AFIX 0 C17 1 0.210905 -0.057902 0.627136 11.00000 0.04823 0.04033 = 0.08445 -0.00387 0.00709 -0.00977 AFIX 23 H17A 2 0.230805 -0.021689 0.586494 11.00000 -1.20000 H17B 2 0.114423 -0.049367 0.635383 11.00000 -1.20000 AFIX 0 C18 1 0.221676 -0.208197 0.622751 11.00000 0.05053 0.04281 = 0.07226 -0.02758 0.00417 0.02556 AFIX 23 H18A 2 0.197917 -0.244772 0.662929 11.00000 -1.20000 H18B 2 0.151789 -0.256197 0.589829 11.00000 -1.20000 AFIX 0 C19 1 0.365639 -0.234908 0.608120 11.00000 0.04664 0.06508 = 0.06807 0.00771 0.03748 0.01032 AFIX 23 H19A 2 0.435272 -0.193350 0.642501 11.00000 -1.20000 H19B 2 0.392867 -0.194230 0.569250 11.00000 -1.20000 AFIX 0 C20 1 0.365134 -0.390135 0.599870 11.00000 0.07406 0.04429 = 0.07602 -0.00186 0.03727 0.00387 AFIX 137 H20A 2 0.312007 -0.428021 0.560618 11.00000 -1.50000 H20B 2 0.321936 -0.433031 0.634934 11.00000 -1.50000 H20C 2 0.461148 -0.404915 0.598980 11.00000 -1.50000 AFIX 0 C21 1 0.420962 0.452267 0.751765 11.00000 0.05222 0.05781 = 0.06129 0.01017 0.02741 0.01322 AFIX 43 H21 2 0.343465 0.382164 0.752955 11.00000 -1.20000 AFIX 0 C22 1 0.418843 0.583980 0.766034 11.00000 0.04150 0.04019 = 0.09887 -0.00324 0.02243 0.01055 AFIX 43 H22 2 0.342241 0.620141 0.779694 11.00000 -1.20000 AFIX 0 C23 1 0.631011 0.561293 0.739450 11.00000 0.04847 0.06146 = 0.04683 0.00424 0.03744 0.01013 C24 1 0.779377 0.574171 0.728335 11.00000 0.07914 0.03709 = 0.05993 0.00150 0.03321 0.01297 AFIX 43 H24 2 0.841751 0.656783 0.729303 11.00000 -1.20000 AFIX 0 C25 1 0.966856 0.457555 0.706117 11.00000 0.04917 0.04457 = 0.06596 -0.00285 0.03686 -0.01259 AFIX 23 H25A 2 1.002061 0.393599 0.732501 11.00000 -1.20000 H25B 2 1.022558 0.546959 0.718812 11.00000 -1.20000 AFIX 0 C26 1 0.985962 0.419404 0.636131 11.00000 0.02056 0.04628 = 0.07602 -0.00636 0.01724 -0.01271 AFIX 23 H26A 2 0.961934 0.489568 0.610400 11.00000 -1.20000 H26B 2 1.084970 0.414618 0.631503 11.00000 -1.20000 AFIX 0 C27 1 0.601219 0.800222 0.768223 11.00000 0.07404 0.06116 = 0.07420 0.00230 0.01614 0.02304 AFIX 23 H27A 2 0.689295 0.824034 0.747900 11.00000 -1.20000 H27B 2 0.532091 0.846872 0.748257 11.00000 -1.20000 AFIX 0 C28 1 0.625153 0.846506 0.832984 11.00000 0.11158 0.09874 = 0.10520 0.00621 0.00943 0.01110 AFIX 23 H28A 2 0.723754 0.840825 0.843541 11.00000 -1.20000 H28B 2 0.623427 0.942606 0.833293 11.00000 -1.20000 AFIX 0 C29 1 0.560374 0.808777 0.884653 11.00000 0.13843 0.13222 = 0.13405 0.00637 0.01770 0.02282 AFIX 23 H29A 2 0.567936 0.714640 0.887912 11.00000 -1.20000 H29B 2 0.460277 0.809512 0.874893 11.00000 -1.20000 AFIX 0 C30 1 0.598284 0.878955 0.952186 11.00000 0.14674 0.14141 = 0.10450 -0.00054 0.01064 0.02241 AFIX 137 H30A 2 0.610895 0.975395 0.950306 11.00000 -1.50000 H30B 2 0.684834 0.855825 0.969700 11.00000 -1.50000 H30C 2 0.522811 0.849497 0.978752 11.00000 -1.50000 AFIX 0 HKLF 4 REM mm421_157kbis_a.res in P-1 REM R1 = 0.1247 for 2958 Fo > 4sig(Fo) and 0.2789 for all 9142 data REM 499 parameters refined using 30 restraints END WGHT 0.1335 0.0000 REM Highest difference peak 1.148, deepest hole -1.068, 1-sigma level 0.150 Q1 1 0.7811 0.2762 0.7407 11.00000 0.05 0.89 Q2 1 0.6107 -0.2594 0.6209 11.00000 0.05 0.87 Q3 1 0.9568 0.8166 0.8474 11.00000 0.05 0.79 Q4 1 1.0438 0.7660 0.7975 11.00000 0.05 0.79 Q5 1 1.0686 0.7719 0.9365 11.00000 0.05 0.77 Q6 1 0.9194 0.7430 0.5389 11.00000 0.05 0.76 Q7 1 1.1969 0.2560 0.6658 11.00000 0.05 0.73 Q8 1 1.1739 0.3288 0.8936 11.00000 0.05 0.69 Q9 1 0.6626 0.7579 0.5142 11.00000 0.05 0.69 Q10 1 1.2005 0.7887 0.8815 11.00000 0.05 0.65 Q11 1 1.0636 0.6776 0.9341 11.00000 0.05 0.61 Q12 1 0.6475 0.2790 0.6531 11.00000 0.05 0.61 Q13 1 1.2383 0.6673 0.9345 11.00000 0.05 0.59 Q14 1 0.8997 0.9041 0.8060 11.00000 0.05 0.54 Q15 1 0.6653 0.2839 0.7912 11.00000 0.05 0.54 Q16 1 0.8204 0.7630 0.5851 11.00000 0.05 0.54 Q17 1 0.8348 0.7974 0.4569 11.00000 0.05 0.52 Q18 1 0.5331 0.7396 0.9971 11.00000 0.05 0.51 Q19 1 0.5095 0.7220 0.9862 11.00000 0.05 0.50 Q20 1 0.5770 0.2983 0.6206 11.00000 0.05 0.50 ; _shelx_res_checksum 49277 _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 1.710 _oxdiff_exptl_absorpt_empirical_full_min 0.519 _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 0.79658(18) 0.75823(14) 0.52583(9) 0.0492(5) Uani 0.71 1 d . . P A 6 P1 P 0.79658(18) 0.75823(14) 0.52583(9) 0.0492(5) Uani 0.29 1 d . . P A 5 F1 F 0.7872(7) 0.7601(6) 0.4461(3) 0.0533(19) Uani 1 1 d . . . . . F2 F 0.6449(8) 0.6445(7) 0.5189(4) 0.079(3) Uani 1 1 d . . . . . F3 F 0.8872(8) 0.6306(7) 0.5216(4) 0.065(2) Uani 1 1 d . . . . . F4 F 0.8059(9) 0.7581(8) 0.6047(4) 0.076(2) Uani 1 1 d . . . . . F5 F 0.9484(9) 0.8726(7) 0.5324(5) 0.087(3) Uani 1 1 d . . . . . F6 F 0.7040(9) 0.8888(7) 0.5292(4) 0.074(2) Uani 1 1 d . . . . . As2 As 1.07567(19) 0.78659(16) 0.86787(9) 0.0534(5) Uani 0.71 1 d . . P B 4 P2 P 1.07567(19) 0.78659(16) 0.86787(9) 0.0534(5) Uani 0.29 1 d . . P B 3 F7 F 0.9943(8) 0.8574(8) 0.8107(4) 0.070(2) Uani 1 1 d . . . . . F8 F 0.9501(9) 0.6455(8) 0.8553(4) 0.077(3) Uani 1 1 d . . . . . F9 F 1.1702(9) 0.7242(7) 0.8114(4) 0.077(3) Uani 1 1 d . . . . . F10 F 1.1582(8) 0.7171(7) 0.9231(4) 0.072(2) Uani 1 1 d . . . . . F11 F 1.2032(9) 0.9257(8) 0.8785(4) 0.077(3) Uani 1 1 d . . . . . F12 F 0.9839(10) 0.8515(8) 0.9226(4) 0.095(3) Uani 1 1 d . . . . . Fe1 Fe 0.66732(19) 0.29554(15) 0.72305(9) 0.0441(5) Uani 1 1 d . . . . . N1 N 0.7202(11) 0.3049(9) 0.8150(5) 0.052(3) Uani 1 1 d . . . . . N2 N 0.7950(10) 0.1628(9) 0.7233(5) 0.040(2) Uani 1 1 d . . . . . N3 N 0.4988(10) 0.1536(9) 0.7282(5) 0.043(3) Uani 1 1 d . . . . . N4 N 0.6073(11) 0.2653(9) 0.6323(5) 0.049(3) Uani 1 1 d . . . . . N5 N 0.5516(12) 0.4355(9) 0.7354(5) 0.045(3) Uani 1 1 d . . . . . N6 N 0.8163(10) 0.4574(8) 0.7168(5) 0.041(2) Uani 1 1 d . . . . . N7 N 0.8976(11) 0.2903(9) 0.6128(5) 0.049(3) Uani 1 1 d . . . . . N8 N 0.8501(12) 0.2353(9) 0.8934(6) 0.054(3) Uani 1 1 d . . . . . N9 N 0.3075(11) 0.0204(9) 0.6764(6) 0.051(3) Uani 1 1 d . . . . . N10 N 0.5501(12) 0.6544(10) 0.7567(6) 0.063(3) Uani 1 1 d . . . . . C1 C 0.6995(15) 0.3722(12) 0.8717(7) 0.057(4) Uani 1 1 d . . . . . H1 H 0.640546 0.435406 0.876595 0.068 Uiso 1 1 calc R . . . . C2 C 0.7803(14) 0.3304(12) 0.9198(7) 0.056(4) Uani 1 1 d . . . . . H2 H 0.786734 0.361147 0.962681 0.068 Uiso 1 1 calc R . . . . C3 C 0.8151(14) 0.2254(10) 0.8296(7) 0.048(3) Uani 1 1 d . . . . . C4 C 0.8526(13) 0.1439(11) 0.7773(7) 0.047(3) Uani 1 1 d . . . . . H4 H 0.913608 0.082636 0.782265 0.056 Uiso 1 1 calc R . . . . C5 C 0.8275(13) 0.0807(11) 0.6682(6) 0.050(3) Uani 1 1 d . . . . . H5A H 0.742180 0.049805 0.639939 0.060 Uiso 1 1 calc R . . . . H5B H 0.861691 0.001753 0.682266 0.060 Uiso 1 1 calc R . . . . C6 C 0.9413(14) 0.1659(11) 0.6326(6) 0.047(3) Uani 1 1 d . . . . . H6A H 1.028828 0.189764 0.660010 0.057 Uiso 1 1 calc R . . . . H6B H 0.960194 0.112396 0.595172 0.057 Uiso 1 1 calc R . . . . C7 C 0.9527(16) 0.1676(14) 0.9255(7) 0.066(4) Uani 1 1 d . . . . . H7A H 0.938666 0.074573 0.907307 0.080 Uiso 1 1 calc R . . . . H7B H 0.934294 0.165516 0.970178 0.080 Uiso 1 1 calc R . . . . C8 C 1.107(2) 0.2340(17) 0.9209(9) 0.097(6) Uani 1 1 d . U . . . H8A H 1.166238 0.183618 0.945009 0.116 Uiso 1 1 calc R . . . . H8B H 1.127740 0.223017 0.876596 0.116 Uiso 1 1 calc R . . . . C9 C 1.149(3) 0.369(2) 0.9413(11) 0.138(8) Uani 1 1 d . U . . . H9A H 1.131994 0.381979 0.985984 0.165 Uiso 1 1 calc R . . . . H9B H 1.091968 0.421618 0.917399 0.165 Uiso 1 1 calc R . . . . C10 C 1.3145(19) 0.4245(17) 0.9328(9) 0.108(7) Uani 1 1 d . . . . . H10A H 1.328678 0.428585 0.888235 0.163 Uiso 1 1 calc GR . . . . H10B H 1.370710 0.364446 0.950770 0.163 Uiso 1 1 calc GR . . . . H10C H 1.342899 0.513416 0.954294 0.163 Uiso 1 1 calc GR . . . . C11 C 0.4121(13) 0.0914(11) 0.7720(7) 0.053(4) Uani 1 1 d . . . . . H11 H 0.429963 0.104243 0.816055 0.063 Uiso 1 1 calc R . . . . C12 C 0.3001(15) 0.0110(12) 0.7414(7) 0.057(4) Uani 1 1 d . . . . . H12 H 0.228022 -0.043167 0.760505 0.068 Uiso 1 1 calc R . . . . C13 C 0.4342(13) 0.1121(11) 0.6713(7) 0.047(3) Uani 1 1 d . . . . . C14 C 0.4909(14) 0.1746(11) 0.6164(7) 0.053(4) Uani 1 1 d . . . . . H14 H 0.450238 0.153337 0.574820 0.063 Uiso 1 1 calc R . . . . C15 C 0.6670(13) 0.3382(12) 0.5804(6) 0.045(3) Uani 1 1 d . . . . . H15A H 0.692907 0.434204 0.593749 0.054 Uiso 1 1 calc R . . . . H15B H 0.596736 0.326692 0.544254 0.054 Uiso 1 1 calc R . . . . C16 C 0.7980(15) 0.2847(13) 0.5610(6) 0.058(4) Uani 1 1 d . . . . . H16A H 0.769548 0.191616 0.543052 0.069 Uiso 1 1 calc R . . . . H16B H 0.841245 0.338019 0.528306 0.069 Uiso 1 1 calc R . . . . C17 C 0.2109(14) -0.0579(11) 0.6271(7) 0.060(4) Uani 1 1 d . . . . . H17A H 0.230805 -0.021689 0.586494 0.072 Uiso 1 1 calc R . . . . H17B H 0.114423 -0.049367 0.635383 0.072 Uiso 1 1 calc R . . . . C18 C 0.2217(13) -0.2082(11) 0.6228(7) 0.055(4) Uani 1 1 d . . . . . H18A H 0.197917 -0.244772 0.662929 0.066 Uiso 1 1 calc R . . . . H18B H 0.151789 -0.256197 0.589829 0.066 Uiso 1 1 calc R . . . . C19 C 0.3656(14) -0.2349(13) 0.6081(7) 0.058(4) Uani 1 1 d . . . . . H19A H 0.435272 -0.193350 0.642501 0.070 Uiso 1 1 calc R . . . . H19B H 0.392867 -0.194230 0.569250 0.070 Uiso 1 1 calc R . . . . C20 C 0.3651(15) -0.3901(12) 0.5999(7) 0.065(4) Uani 1 1 d . . . . . H20A H 0.312007 -0.428021 0.560618 0.097 Uiso 1 1 calc GR . . . . H20B H 0.321936 -0.433031 0.634934 0.097 Uiso 1 1 calc GR . . . . H20C H 0.461148 -0.404915 0.598980 0.097 Uiso 1 1 calc GR . . . . C21 C 0.4210(15) 0.4523(13) 0.7518(6) 0.055(4) Uani 1 1 d . . . . . H21 H 0.343465 0.382164 0.752955 0.067 Uiso 1 1 calc R . . . . C22 C 0.4188(14) 0.5840(12) 0.7660(7) 0.059(4) Uani 1 1 d . . . . . H22 H 0.342241 0.620141 0.779694 0.071 Uiso 1 1 calc R . . . . C23 C 0.6310(14) 0.5613(13) 0.7394(6) 0.051(3) Uani 1 1 d . . . . . C24 C 0.7794(15) 0.5742(12) 0.7283(6) 0.057(4) Uani 1 1 d . . . . . H24 H 0.841751 0.656783 0.729303 0.069 Uiso 1 1 calc R . . . . C25 C 0.9669(13) 0.4576(12) 0.7061(6) 0.055(4) Uani 1 1 d . . . . . H25A H 1.002061 0.393599 0.732501 0.066 Uiso 1 1 calc R . . . . H25B H 1.022558 0.546959 0.718812 0.066 Uiso 1 1 calc R . . . . C26 C 0.9860(12) 0.4194(11) 0.6361(6) 0.050(3) Uani 1 1 d . . . . . H26A H 0.961934 0.489568 0.610400 0.060 Uiso 1 1 calc R . . . . H26B H 1.084970 0.414618 0.631503 0.060 Uiso 1 1 calc R . . . . C27 C 0.6012(16) 0.8002(13) 0.7682(7) 0.068(4) Uani 1 1 d . U . . . H27A H 0.689295 0.824034 0.747900 0.082 Uiso 1 1 calc R . . . . H27B H 0.532091 0.846872 0.748257 0.082 Uiso 1 1 calc R . . . . C28 C 0.625(2) 0.8465(19) 0.8330(10) 0.106(6) Uani 1 1 d . U . . . H28A H 0.723754 0.840825 0.843541 0.128 Uiso 1 1 calc R . . . . H28B H 0.623427 0.942606 0.833293 0.128 Uiso 1 1 calc R . . . . C29 C 0.560(3) 0.809(2) 0.8847(12) 0.135(8) Uani 1 1 d . U . . . H29A H 0.567936 0.714640 0.887912 0.162 Uiso 1 1 calc R . . . . H29B H 0.460277 0.809512 0.874893 0.162 Uiso 1 1 calc R . . . . C30 C 0.598(2) 0.879(2) 0.9522(10) 0.132(8) Uani 1 1 d . . . . . H30A H 0.610895 0.975395 0.950306 0.198 Uiso 1 1 calc GR . . . . H30B H 0.684834 0.855825 0.969700 0.198 Uiso 1 1 calc GR . . . . H30C H 0.522811 0.849497 0.978752 0.198 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 0.0500(11) 0.0290(8) 0.0668(13) -0.0037(7) 0.0117(8) 0.0030(7) P1 0.0500(11) 0.0290(8) 0.0668(13) -0.0037(7) 0.0117(8) 0.0030(7) F1 0.039(4) 0.054(4) 0.071(6) 0.005(3) 0.021(3) 0.014(3) F2 0.055(5) 0.058(5) 0.117(8) -0.008(4) 0.043(5) -0.013(4) F3 0.057(5) 0.049(4) 0.093(7) 0.013(4) 0.021(4) 0.013(4) F4 0.091(7) 0.071(5) 0.077(7) 0.008(4) 0.025(5) 0.036(5) F5 0.060(6) 0.039(4) 0.147(9) -0.003(4) -0.023(5) -0.013(4) F6 0.075(6) 0.062(5) 0.091(7) -0.005(4) 0.025(5) 0.028(4) As2 0.0556(12) 0.0483(10) 0.0586(13) -0.0001(8) 0.0218(8) 0.0112(8) P2 0.0556(12) 0.0483(10) 0.0586(13) -0.0001(8) 0.0218(8) 0.0112(8) F7 0.053(5) 0.083(5) 0.078(6) 0.008(4) 0.037(4) 0.012(4) F8 0.058(6) 0.076(5) 0.095(7) 0.017(5) 0.021(4) -0.004(4) F9 0.072(6) 0.065(5) 0.098(7) -0.011(4) 0.038(5) 0.024(4) F10 0.056(5) 0.074(5) 0.095(7) 0.003(4) 0.027(4) 0.029(4) F11 0.059(6) 0.073(5) 0.096(7) -0.008(4) 0.015(5) 0.007(4) F12 0.121(8) 0.102(7) 0.081(7) 0.008(5) 0.054(6) 0.054(6) Fe1 0.0447(11) 0.0295(9) 0.0579(13) -0.0035(7) 0.0212(8) 0.0028(7) N1 0.061(8) 0.033(5) 0.062(8) -0.005(5) 0.036(6) -0.002(5) N2 0.039(6) 0.040(5) 0.038(6) -0.002(4) 0.020(5) -0.004(4) N3 0.038(6) 0.032(5) 0.056(7) -0.011(5) 0.009(5) 0.003(4) N4 0.051(7) 0.034(5) 0.065(8) 0.017(5) 0.029(5) 0.003(5) N5 0.067(8) 0.039(5) 0.034(6) 0.007(4) 0.024(5) 0.011(5) N6 0.038(6) 0.026(5) 0.056(7) -0.004(4) 0.010(5) -0.001(4) N7 0.050(7) 0.046(6) 0.046(7) -0.013(5) 0.027(5) -0.001(5) N8 0.060(8) 0.039(6) 0.063(9) -0.006(5) 0.014(6) 0.009(5) N9 0.047(7) 0.038(6) 0.065(8) -0.007(5) 0.016(5) 0.000(5) N10 0.050(8) 0.049(6) 0.098(10) 0.000(6) 0.035(6) 0.022(6) C1 0.071(10) 0.053(8) 0.053(10) 0.004(7) 0.009(7) 0.025(7) C2 0.047(9) 0.047(7) 0.074(11) -0.012(7) 0.037(7) -0.003(6) C3 0.045(8) 0.024(6) 0.074(11) -0.004(6) 0.023(7) -0.001(5) C4 0.044(8) 0.035(6) 0.066(10) -0.004(6) 0.025(7) 0.012(5) C5 0.047(8) 0.040(7) 0.068(10) -0.004(6) 0.025(6) 0.016(6) C6 0.063(9) 0.040(6) 0.042(8) -0.005(5) 0.037(6) 0.010(6) C7 0.072(11) 0.062(9) 0.060(11) -0.015(7) 0.015(8) 0.005(8) C8 0.095(7) 0.093(7) 0.102(7) 0.001(5) 0.005(5) 0.017(5) C9 0.136(9) 0.136(9) 0.141(9) 0.010(5) 0.009(5) 0.025(5) C10 0.084(15) 0.093(13) 0.15(2) -0.013(12) 0.034(12) 0.010(11) C11 0.034(7) 0.043(7) 0.080(11) 0.006(7) 0.032(7) -0.007(6) C12 0.071(11) 0.053(8) 0.055(10) 0.001(7) 0.032(7) 0.021(7) C13 0.035(7) 0.031(6) 0.069(10) 0.002(6) 0.007(6) -0.006(5) C14 0.044(8) 0.042(7) 0.078(11) 0.004(7) 0.016(7) 0.021(6) C15 0.036(7) 0.050(7) 0.050(8) 0.010(6) 0.028(6) 0.001(5) C16 0.082(11) 0.057(8) 0.035(8) -0.005(6) 0.032(7) 0.008(7) C17 0.048(9) 0.040(7) 0.084(12) -0.004(7) 0.007(7) -0.010(6) C18 0.051(8) 0.043(7) 0.072(10) -0.028(6) 0.004(7) 0.026(6) C19 0.047(9) 0.065(9) 0.068(11) 0.008(7) 0.037(7) 0.010(7) C20 0.074(11) 0.044(7) 0.076(11) -0.002(7) 0.037(8) 0.004(7) C21 0.052(9) 0.058(8) 0.061(10) 0.010(7) 0.027(7) 0.013(7) C22 0.041(8) 0.040(7) 0.099(12) -0.003(7) 0.022(7) 0.011(6) C23 0.048(8) 0.061(8) 0.047(9) 0.004(6) 0.037(6) 0.010(7) C24 0.079(11) 0.037(7) 0.060(10) 0.002(6) 0.033(7) 0.013(7) C25 0.049(9) 0.045(7) 0.066(10) -0.003(6) 0.037(7) -0.013(6) C26 0.021(6) 0.046(7) 0.076(10) -0.006(6) 0.017(6) -0.013(5) C27 0.074(6) 0.061(5) 0.074(6) 0.002(4) 0.016(4) 0.023(4) C28 0.112(7) 0.099(7) 0.105(7) 0.006(5) 0.009(5) 0.011(5) C29 0.138(9) 0.132(9) 0.134(9) 0.006(5) 0.018(5) 0.023(5) C30 0.15(2) 0.141(18) 0.10(2) -0.001(14) 0.011(15) 0.022(17) 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 F6 88.7(4) F2 As1 F1 88.9(4) F2 As1 F3 89.2(4) F2 As1 F5 179.7(5) F2 As1 F6 90.9(4) F3 As1 F1 90.6(4) F3 As1 F6 179.4(4) F4 As1 F1 179.4(3) F4 As1 F2 91.4(4) F4 As1 F3 89.9(4) F4 As1 F5 88.9(4) F4 As1 F6 90.8(4) F5 As1 F1 90.8(4) F5 As1 F3 91.0(4) F5 As1 F6 88.9(4) F1 P1 F6 88.7(4) F2 P1 F1 88.9(4) F2 P1 F3 89.2(4) F2 P1 F5 179.7(5) F2 P1 F6 90.9(4) F3 P1 F1 90.6(4) F3 P1 F6 179.4(4) F4 P1 F1 179.4(3) F4 P1 F2 91.4(4) F4 P1 F3 89.9(4) F4 P1 F5 88.9(4) F4 P1 F6 90.8(4) F5 P1 F1 90.8(4) F5 P1 F3 91.0(4) F5 P1 F6 88.9(4) F7 As2 F8 90.2(4) F7 As2 F9 88.2(4) F7 As2 F11 89.5(4) F7 As2 F12 90.9(4) F8 As2 F9 89.8(4) F10 As2 F7 178.9(4) F10 As2 F8 90.3(4) F10 As2 F9 90.8(4) F10 As2 F11 90.0(4) F10 As2 F12 90.1(4) F11 As2 F8 178.3(4) F11 As2 F9 88.5(4) F12 As2 F8 91.2(5) F12 As2 F9 178.6(4) F12 As2 F11 90.5(4) F7 P2 F8 90.2(4) F7 P2 F9 88.2(4) F7 P2 F11 89.5(4) F7 P2 F12 90.9(4) F8 P2 F9 89.8(4) F10 P2 F7 178.9(4) F10 P2 F8 90.3(4) F10 P2 F9 90.8(4) F10 P2 F11 90.0(4) F10 P2 F12 90.1(4) F11 P2 F8 178.3(4) F11 P2 F9 88.5(4) F12 P2 F8 91.2(5) F12 P2 F9 178.6(4) F12 P2 F11 90.5(4) N1 Fe1 N2 80.6(4) N1 Fe1 N3 93.0(4) N1 Fe1 N6 89.1(4) N2 Fe1 N6 96.6(4) N3 Fe1 N2 92.1(4) N3 Fe1 N6 171.3(4) N4 Fe1 N1 173.8(4) N4 Fe1 N2 96.0(4) N4 Fe1 N3 81.9(4) N4 Fe1 N5 92.1(4) N4 Fe1 N6 96.5(4) N5 Fe1 N1 91.4(4) N5 Fe1 N2 171.8(4) N5 Fe1 N3 90.3(4) N5 Fe1 N6 81.3(4) C1 N1 Fe1 141.3(10) C3 N1 Fe1 112.7(9) C3 N1 C1 105.8(11) C4 N2 Fe1 116.7(8) C4 N2 C5 116.5(11) C5 N2 Fe1 126.8(8) C11 N3 Fe1 141.5(9) C13 N3 Fe1 111.5(9) C13 N3 C11 106.3(11) C14 N4 Fe1 116.2(9) C14 N4 C15 115.3(12) C15 N4 Fe1 128.3(8) C21 N5 Fe1 141.5(9) C23 N5 Fe1 111.9(9) C23 N5 C21 105.4(10) C24 N6 Fe1 116.2(9) C24 N6 C25 117.4(10) C25 N6 Fe1 126.2(7) C16 N7 C6 120.3(10) C16 N7 C26 119.5(11) C26 N7 C6 118.1(10) C2 N8 C7 127.5(13) C3 N8 C2 106.4(12) C3 N8 C7 125.8(11) C12 N9 C13 104.3(10) C12 N9 C17 125.9(12) C13 N9 C17 129.6(12) C22 N10 C23 107.0(10) C22 N10 C27 127.4(11) C23 N10 C27 125.4(12) N1 C1 H1 125.7 C2 C1 N1 108.7(12) C2 C1 H1 125.7 N8 C2 H2 126.1 C1 C2 N8 107.9(13) C1 C2 H2 126.1 N1 C3 N8 111.1(11) N1 C3 C4 115.9(13) N8 C3 C4 133.0(12) N2 C4 C3 114.0(12) N2 C4 H4 123.0 C3 C4 H4 123.0 N2 C5 H5A 109.8 N2 C5 H5B 109.8 N2 C5 C6 109.3(9) H5A C5 H5B 108.3 C6 C5 H5A 109.8 C6 C5 H5B 109.8 N7 C6 C5 112.0(10) N7 C6 H6A 109.2 N7 C6 H6B 109.2 C5 C6 H6A 109.2 C5 C6 H6B 109.2 H6A C6 H6B 107.9 N8 C7 H7A 108.7 N8 C7 H7B 108.7 N8 C7 C8 114.2(13) H7A C7 H7B 107.6 C8 C7 H7A 108.7 C8 C7 H7B 108.7 C7 C8 H8A 107.7 C7 C8 H8B 107.7 H8A C8 H8B 107.1 C9 C8 C7 118.6(18) C9 C8 H8A 107.7 C9 C8 H8B 107.7 C8 C9 H9A 109.1 C8 C9 H9B 109.1 C8 C9 C10 113(2) H9A C9 H9B 107.8 C10 C9 H9A 109.1 C10 C9 H9B 109.1 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 125.2 C12 C11 N3 109.6(13) C12 C11 H11 125.2 N9 C12 H12 125.5 C11 C12 N9 109.0(12) C11 C12 H12 125.5 N3 C13 N9 110.7(12) N3 C13 C14 118.7(11) N9 C13 C14 130.2(12) N4 C14 C13 111.7(12) N4 C14 H14 124.1 C13 C14 H14 124.1 N4 C15 H15A 109.7 N4 C15 H15B 109.7 N4 C15 C16 109.7(10) H15A C15 H15B 108.2 C16 C15 H15A 109.7 C16 C15 H15B 109.7 N7 C16 C15 111.6(11) N7 C16 H16A 109.3 N7 C16 H16B 109.3 C15 C16 H16A 109.3 C15 C16 H16B 109.3 H16A C16 H16B 108.0 N9 C17 H17A 109.1 N9 C17 H17B 109.1 N9 C17 C18 112.6(11) H17A C17 H17B 107.8 C18 C17 H17A 109.1 C18 C17 H17B 109.1 C17 C18 H18A 108.7 C17 C18 H18B 108.7 H18A C18 H18B 107.6 C19 C18 C17 114.1(11) C19 C18 H18A 108.7 C19 C18 H18B 108.7 C18 C19 H19A 109.4 C18 C19 H19B 109.4 C18 C19 C20 111.0(11) H19A C19 H19B 108.0 C20 C19 H19A 109.4 C20 C19 H19B 109.4 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 124.6 C22 C21 N5 110.8(12) C22 C21 H21 124.6 N10 C22 H22 126.5 C21 C22 N10 107.0(12) C21 C22 H22 126.5 N5 C23 N10 109.9(11) N5 C23 C24 117.8(11) N10 C23 C24 132.3(12) N6 C24 C23 112.4(12) N6 C24 H24 123.8 C23 C24 H24 123.8 N6 C25 H25A 109.3 N6 C25 H25B 109.3 N6 C25 C26 111.6(10) H25A C25 H25B 108.0 C26 C25 H25A 109.3 C26 C25 H25B 109.3 N7 C26 C25 112.1(10) N7 C26 H26A 109.2 N7 C26 H26B 109.2 C25 C26 H26A 109.2 C25 C26 H26B 109.2 H26A C26 H26B 107.9 N10 C27 H27A 108.7 N10 C27 H27B 108.7 H27A C27 H27B 107.6 C28 C27 N10 114.1(14) C28 C27 H27A 108.7 C28 C27 H27B 108.7 C27 C28 H28A 104.0 C27 C28 H28B 104.0 H28A C28 H28B 105.4 C29 C28 C27 133(2) C29 C28 H28A 104.0 C29 C28 H28B 104.0 C28 C29 H29A 106.0 C28 C29 H29B 106.0 C28 C29 C30 125(2) H29A C29 H29B 106.3 C30 C29 H29A 106.0 C30 C29 H29B 106.0 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 1.679(7) As1 F2 1.671(7) As1 F3 1.677(7) As1 F4 1.659(8) As1 F5 1.675(7) As1 F6 1.714(7) P1 F1 1.679(7) P1 F2 1.671(7) P1 F3 1.677(7) P1 F4 1.659(8) P1 F5 1.675(7) P1 F6 1.714(7) As2 F7 1.663(8) As2 F8 1.680(7) As2 F9 1.696(8) As2 F10 1.632(8) As2 F11 1.675(8) As2 F12 1.665(8) P2 F7 1.663(8) P2 F8 1.680(7) P2 F9 1.696(8) P2 F10 1.632(8) P2 F11 1.675(8) P2 F12 1.665(8) Fe1 N1 1.962(11) Fe1 N2 1.969(10) Fe1 N3 1.967(10) Fe1 N4 1.948(11) Fe1 N5 1.959(10) Fe1 N6 1.980(9) N1 C1 1.377(15) N1 C3 1.352(15) N2 C4 1.273(15) N2 C5 1.462(14) N3 C11 1.386(15) N3 C13 1.319(15) N4 C14 1.316(15) N4 C15 1.449(14) N5 C21 1.357(16) N5 C23 1.348(14) N6 C24 1.300(14) N6 C25 1.475(15) N7 C6 1.468(14) N7 C16 1.395(16) N7 C26 1.452(13) N8 C2 1.372(15) N8 C3 1.356(16) N8 C7 1.453(17) N9 C12 1.387(15) N9 C13 1.400(14) N9 C17 1.433(14) N10 C22 1.360(16) N10 C23 1.366(15) N10 C27 1.459(15) C1 H1 0.9300 C1 C2 1.370(18) C2 H2 0.9300 C3 C4 1.434(16) C4 H4 0.9300 C5 H5A 0.9700 C5 H5B 0.9700 C5 C6 1.530(16) C6 H6A 0.9700 C6 H6B 0.9700 C7 H7A 0.9700 C7 H7B 0.9700 C7 C8 1.52(2) C8 H8A 0.9700 C8 H8B 0.9700 C8 C9 1.38(2) C9 H9A 0.9700 C9 H9B 0.9700 C9 C10 1.61(3) C10 H10A 0.9600 C10 H10B 0.9600 C10 H10C 0.9600 C11 H11 0.9300 C11 C12 1.322(16) C12 H12 0.9300 C13 C14 1.445(17) C14 H14 0.9300 C15 H15A 0.9700 C15 H15B 0.9700 C15 C16 1.522(17) C16 H16A 0.9700 C16 H16B 0.9700 C17 H17A 0.9700 C17 H17B 0.9700 C17 C18 1.532(15) C18 H18A 0.9700 C18 H18B 0.9700 C18 C19 1.500(16) C19 H19A 0.9700 C19 H19B 0.9700 C19 C20 1.559(16) C20 H20A 0.9600 C20 H20B 0.9600 C20 H20C 0.9600 C21 H21 0.9300 C21 C22 1.343(16) C22 H22 0.9300 C23 C24 1.441(18) C24 H24 0.9300 C25 H25A 0.9700 C25 H25B 0.9700 C25 C26 1.530(16) C26 H26A 0.9700 C26 H26B 0.9700 C27 H27A 0.9700 C27 H27B 0.9700 C27 C28 1.40(2) C28 H28A 0.9700 C28 H28B 0.9700 C28 C29 1.33(3) C29 H29A 0.9700 C29 H29B 0.9700 C29 C30 1.54(2) C30 H30A 0.9600 C30 H30B 0.9600 C30 H30C 0.9600