#------------------------------------------------------------------------------ #$Date: 2021-10-03 23:33:13 +0300 (Sun, 03 Oct 2021) $ #$Revision: 269496 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519074.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_4519074 loop_ _publ_author_name 'Khade, Rahul L.' 'Abucayon, Erwin G.' 'Powell, Douglas R.' 'Richter-Addo, George B.' 'Zhang, Yong' _publ_section_title ; Insights into the Observed trans-Bond Length Variations upon NO Binding to Ferric and Ferrous Porphyrins with Neutral Axial Ligands ; _journal_issue 38 _journal_name_full 'ACS Omega' _journal_page_first 24777 _journal_page_last 24787 _journal_paper_doi 10.1021/acsomega.1c03610 _journal_volume 6 _journal_year 2021 _chemical_formula_moiety 'C44 H56 Fe N8, F6 Sb' _chemical_formula_sum 'C44 H56 F6 Fe N8 Sb' _chemical_formula_weight 988.56 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 75.3690(18) _cell_angle_beta 88.5740(19) _cell_angle_gamma 66.4191(18) _cell_formula_units_Z 1 _cell_length_a 9.9783(12) _cell_length_b 10.9280(13) _cell_length_c 11.3674(14) _cell_measurement_reflns_used 9325 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.89 _cell_measurement_theta_min 2.41 _cell_volume 1095.1(2) _computing_cell_refinement 'SAINT (Bruker, 2007)' _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_molecular_graphics 'XP (Bruker, 2002)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2015b)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015b)' _computing_structure_solution 'SHELXT (Sheldrick, 2015a)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.928 _diffrn_measurement_device_type 'Bruker APEX II ccd' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0232 _diffrn_reflns_av_unetI/netI 0.0179 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.928 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 27350 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.928 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.043 _diffrn_reflns_theta_min 1.858 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.015 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6376 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2014/4 ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.499 _exptl_crystal_description block _exptl_crystal_F_000 507 _exptl_crystal_size_max 0.560 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.160 _refine_diff_density_max 0.860 _refine_diff_density_min -0.903 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 316 _refine_ls_number_reflns 6507 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0294 _refine_ls_R_factor_gt 0.0257 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.6400P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0673 _refine_ls_wR_factor_ref 0.0713 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5940 _reflns_number_total 6507 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c03610_si_004.cif _cod_data_source_block 15069a _cod_database_code 4519074 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.600 _shelx_estimated_absorpt_t_max 0.854 _shelx_res_file ; TITL 15069 in P-1 15069.res created by SHELXL-2018/3 at 10:45:58 on 15-Apr-2021 CELL 0.71073 9.9783 10.9280 11.3674 75.3690 88.5740 66.4191 ZERR 1.00 0.0012 0.0013 0.0014 0.0018 0.0019 0.0018 LATT 1 SFAC C H N F FE SB UNIT 44 56 8 6 1 1 TEMP -173.140 SIZE 0.16 0.30 0.56 acta conf wpdb -2 EQIV $1 -x+1, -y, -z+1 EQIV $2 x+1, y, z+1 HTAB N4 F1_$2 HTAB C19 F2_$1 htab sadi 0.004 c2 c11 c2 c11' c8 c17 c8 c17' sadi 0.004 c11 c12 c11' c12' c17 c18 c17' c18' sadi 0.007 c2 c12 c2 c12' c8 c18 c8 c18' rigu 0.004 c2 c11 c12 c11' c12' rigu 0.004 c8 c17 c18 c17' c18' isor 0.004 c17' L.S. 10 BOND $h FMAP 2 PLAN 20 WGHT 0.042000 0.640000 FVAR 0.43369 0.70816 0.81805 FE1 5 0.500000 0.500000 0.500000 10.50000 0.02001 0.00827 = 0.01085 -0.00105 -0.00069 -0.00268 N1 3 0.419013 0.459650 0.660531 11.00000 0.02307 0.01079 = 0.01293 -0.00199 0.00057 -0.00387 N2 3 0.576755 0.298718 0.504377 11.00000 0.02535 0.00948 = 0.01416 -0.00195 0.00067 -0.00370 N3 3 0.684266 0.468168 0.586601 11.00000 0.02397 0.01296 = 0.01496 -0.00197 -0.00177 -0.00413 N4 3 0.880670 0.370789 0.715128 11.00000 0.03011 0.02374 = 0.02426 0.00014 -0.01013 -0.00453 H4 2 0.941547 0.313919 0.772006 11.00000 0.04844 C1 1 0.346432 0.552638 0.727019 11.00000 0.02893 0.01628 = 0.01473 -0.00450 0.00446 -0.00827 C2 1 0.308884 0.483357 0.840893 11.00000 0.03590 0.02008 = 0.01785 -0.00591 0.00740 -0.01377 C3 1 0.359797 0.346552 0.843049 11.00000 0.02600 0.01758 = 0.01596 -0.00250 0.00214 -0.00984 C4 1 0.428506 0.333038 0.730946 11.00000 0.02065 0.01441 = 0.01456 -0.00061 -0.00038 -0.00557 C5 1 0.496688 0.208471 0.699743 11.00000 0.02529 0.01137 = 0.01698 0.00054 -0.00037 -0.00591 AFIX 43 H5 2 0.495208 0.127843 0.755113 11.00000 -1.20000 AFIX 0 C6 1 0.566466 0.192569 0.594576 11.00000 0.02531 0.01019 = 0.01778 -0.00166 -0.00115 -0.00424 C7 1 0.636767 0.061671 0.563651 11.00000 0.03280 0.01067 = 0.02242 -0.00320 0.00290 -0.00556 C8 1 0.687335 0.090665 0.451834 11.00000 0.04004 0.01183 = 0.02703 -0.00598 0.00832 -0.00676 C9 1 0.650514 0.238334 0.416582 11.00000 0.03435 0.01142 = 0.01911 -0.00427 0.00378 -0.00539 C10 1 0.686024 0.306995 0.308821 11.00000 0.03966 0.01477 = 0.02031 -0.00756 0.00866 -0.00824 AFIX 43 H10 2 0.736862 0.253388 0.255009 11.00000 -1.20000 AFIX 0 PART 1 C11 1 0.216307 0.557605 0.930598 21.00000 0.02766 0.02391 = 0.02056 -0.00716 0.00650 -0.01090 AFIX 23 H11A 2 0.164067 0.502895 0.976556 21.00000 -1.20000 H11B 2 0.142128 0.649238 0.885477 21.00000 -1.20000 AFIX 0 C12 1 0.314864 0.576187 1.019340 21.00000 0.04523 0.04619 = 0.02786 -0.02066 0.00418 -0.01538 AFIX 3 H12A 2 0.381051 0.485262 1.070063 21.00000 -1.50000 H12B 2 0.253909 0.631774 1.071591 21.00000 -1.50000 H12C 2 0.372728 0.623410 0.973311 21.00000 -1.50000 AFIX 0 PART 2 C11' 1 0.266385 0.535920 0.953981 -21.00000 0.02498 0.01446 = 0.01099 -0.00065 0.00101 -0.00640 AFIX 23 H11C 2 0.291565 0.615691 0.950062 -21.00000 -1.20000 H11D 2 0.317763 0.461922 1.028628 -21.00000 -1.20000 AFIX 0 C12' 1 0.099989 0.579586 0.953815 -21.00000 0.01543 0.03232 = 0.03242 -0.01728 0.00313 -0.00604 AFIX 3 H12D 2 0.050454 0.660940 0.885196 -21.00000 -1.50000 H12E 2 0.067320 0.602463 1.030547 -21.00000 -1.50000 H12F 2 0.075802 0.503442 0.945600 -21.00000 -1.50000 AFIX 0 PART 0 C13 1 0.352273 0.229901 0.942328 11.00000 0.03727 0.02048 = 0.02142 -0.00267 0.00795 -0.01540 AFIX 23 H13A 2 0.342125 0.160884 0.905284 11.00000 -1.20000 H13B 2 0.264067 0.266256 0.986232 11.00000 -1.20000 AFIX 0 C14 1 0.488012 0.158786 1.033379 11.00000 0.05120 0.02712 = 0.02194 0.00491 -0.00034 -0.01815 AFIX 3 H14A 2 0.575831 0.123742 0.990208 11.00000 -1.50000 H14B 2 0.479848 0.081512 1.094694 11.00000 -1.50000 H14C 2 0.495482 0.225474 1.073683 11.00000 -1.50000 AFIX 0 C15 1 0.653130 -0.076851 0.643447 11.00000 0.04097 0.01046 = 0.02798 -0.00366 0.00816 -0.00771 AFIX 23 H15A 2 0.669801 -0.141692 0.592109 11.00000 -1.20000 H15B 2 0.560688 -0.066753 0.682212 11.00000 -1.20000 AFIX 0 C16 1 0.780181 -0.138419 0.743155 11.00000 0.03490 0.01917 = 0.03977 0.00639 0.00356 -0.00443 AFIX 3 H16A 2 0.871788 -0.147053 0.705417 11.00000 -1.50000 H16B 2 0.788729 -0.230048 0.790364 11.00000 -1.50000 H16C 2 0.761285 -0.077523 0.797436 11.00000 -1.50000 AFIX 0 PART 1 C17 1 0.760925 -0.007615 0.374012 31.00000 0.02893 0.01712 = 0.02930 -0.01237 0.00277 -0.00816 AFIX 23 H17A 2 0.730231 0.041460 0.286761 31.00000 -1.20000 H17B 2 0.730224 -0.085632 0.394554 31.00000 -1.20000 AFIX 0 C18 1 0.928191 -0.063396 0.396001 31.00000 0.02756 0.03497 = 0.04982 -0.01880 0.00725 -0.00098 AFIX 3 H18A 2 0.957770 0.014303 0.379275 31.00000 -1.50000 H18B 2 0.974861 -0.122536 0.341790 31.00000 -1.50000 H18C 2 0.958862 -0.117518 0.481115 31.00000 -1.50000 AFIX 0 PART 2 C17' 1 0.817945 -0.013725 0.405193 -31.00000 0.03419 0.01255 = 0.01603 -0.00434 0.00427 -0.01105 AFIX 23 H17C 2 0.880166 0.031195 0.361296 -31.00000 -1.20000 H17D 2 0.878825 -0.092157 0.473718 -31.00000 -1.20000 AFIX 0 C18' 1 0.748282 -0.063464 0.318624 -31.00000 0.02409 0.03469 = 0.02962 -0.01201 0.00263 -0.01190 AFIX 3 H18D 2 0.676432 -0.095327 0.360446 -31.00000 -1.50000 H18E 2 0.825109 -0.140006 0.293986 -31.00000 -1.50000 H18F 2 0.699167 0.012862 0.246157 -31.00000 -1.50000 AFIX 0 PART 0 C19 1 0.761259 0.358510 0.676378 11.00000 0.02953 0.01948 = 0.02049 0.00186 -0.00477 -0.00533 AFIX 43 H19 2 0.735992 0.282231 0.708783 11.00000 -1.20000 AFIX 0 C20 1 0.759091 0.553246 0.568193 11.00000 0.03270 0.01688 = 0.03061 0.00037 -0.01137 -0.00950 AFIX 43 H20 2 0.729319 0.640048 0.509033 11.00000 -1.20000 AFIX 0 C21 1 0.881785 0.494089 0.647478 11.00000 0.03381 0.02122 = 0.03308 -0.00385 -0.01148 -0.00764 C22 1 1.000574 0.538487 0.666202 11.00000 0.04383 0.03605 = 0.06669 -0.00488 -0.02693 -0.01651 AFIX 3 H22A 2 0.985778 0.624167 0.603832 11.00000 -1.50000 H22B 2 1.095811 0.465896 0.659770 11.00000 -1.50000 H22C 2 0.998438 0.554661 0.747324 11.00000 -1.50000 AFIX 0 SB1 6 0.000000 0.000000 0.000000 10.50000 0.02247 0.01317 = 0.01609 -0.00071 -0.00218 -0.00219 F1 4 0.056849 0.144134 -0.077941 11.00000 0.03286 0.02266 = 0.03181 0.00478 -0.00592 -0.01153 F2 4 0.169957 -0.084995 0.107874 11.00000 0.03331 0.03088 = 0.03465 0.00858 -0.01626 -0.01135 F3 4 -0.099168 0.101087 0.108416 11.00000 0.05066 0.04020 = 0.04286 -0.02500 0.01788 -0.01609 HKLF 4 REM 15069 in P-1 REM wR2 = 0.0713, GooF = S = 1.012, Restrained GooF = 1.043 for all data REM R1 = 0.0257 for 5940 Fo > 4sig(Fo) and 0.0294 for all 6507 data REM 316 parameters refined using 60 restraints END WGHT 0.0347 0.6479 REM Instructions for potential hydrogen bonds HTAB N4 F1_$2 HTAB C19 F2_$1 REM Highest difference peak 0.860, deepest hole -0.903, 1-sigma level 0.071 Q1 1 0.7564 0.0809 0.4776 11.00000 0.05 0.86 Q2 1 -0.0015 0.0047 0.0682 11.00000 0.05 0.70 Q3 1 -0.0568 -0.0305 0.0074 11.00000 0.05 0.66 Q4 1 0.6506 0.0721 0.4963 11.00000 0.05 0.56 Q5 1 0.5585 0.5378 0.4912 11.00000 0.05 0.55 Q6 1 0.3858 0.3380 0.7839 11.00000 0.05 0.50 Q7 1 0.3158 0.5234 0.7876 11.00000 0.05 0.47 Q8 1 0.7010 0.0603 0.5780 11.00000 0.05 0.45 Q9 1 0.5033 0.4872 0.4368 11.00000 0.05 0.45 Q10 1 0.5241 0.2098 0.6406 11.00000 0.05 0.43 Q11 1 0.6026 0.1228 0.5809 11.00000 0.05 0.42 Q12 1 0.6605 0.2817 0.3577 11.00000 0.05 0.42 Q13 1 0.6569 0.3751 0.2958 11.00000 0.05 0.42 Q14 1 0.7336 0.5018 0.5674 11.00000 0.05 0.42 Q15 1 0.3159 0.4139 0.8408 11.00000 0.05 0.41 Q16 1 0.7408 -0.0366 0.3341 11.00000 0.05 0.39 Q17 1 0.7167 0.2245 0.4361 11.00000 0.05 0.39 Q18 1 0.6635 0.1729 0.4258 11.00000 0.05 0.38 Q19 1 0.7128 -0.0887 0.6676 11.00000 0.05 0.36 Q20 1 0.8023 0.3764 0.7161 11.00000 0.05 0.36 ; _shelx_res_checksum 71942 _shelx_hkl_file ; -1 0 0 66.9563 1.84902 6 -1 0 0 64.1889 1.85750 5 -1 0 0 68.2873 1.84212 1 1 0 0 71.4794 1.85804 6 1 0 0 73.8704 1.94259 4 -2 0 0 331.463 7.99719 1 -2 0 0 294.391 8.00823 5 -2 0 0 306.328 7.99653 6 2 0 0 305.260 8.00391 6 2 0 0 318.864 8.16384 4 2 0 0 310.984 8.04790 3 -3 0 0 605.394 15.2134 1 -3 0 0 580.673 15.2705 5 3 0 0 572.558 15.2441 6 3 0 0 595.866 15.3100 3 3 0 0 632.744 15.5102 4 -4 0 0 265.061 6.96765 1 -4 0 0 269.619 7.00631 6 -4 0 0 261.065 7.05978 5 4 0 0 259.158 7.08874 3 4 0 0 262.107 7.03430 6 4 0 0 261.514 7.31172 4 -5 0 0 0.21859 0.23318 6 -5 0 0 0.13187 0.31675 5 -5 0 0 0.05507 0.26217 1 5 0 0 0.49072 0.32067 6 5 0 0 0.17497 0.36061 3 5 0 0 0.70750 0.48415 4 -6 0 0 317.214 9.09186 5 -6 0 0 329.693 8.96471 1 6 0 0 338.797 9.53288 4 6 0 0 333.133 9.08995 6 6 0 0 355.399 9.21349 3 -7 0 0 0.92033 0.68629 5 -7 0 0 0.80807 0.41312 1 7 0 0 1.36219 0.57768 3 7 0 0 1.15563 0.71885 4 7 0 0 1.23038 0.50151 6 -8 0 0 130.273 4.36443 5 -8 0 0 134.020 4.21421 1 8 0 0 133.257 4.33968 6 8 0 0 136.247 4.87300 4 8 0 0 138.657 4.48691 3 -9 0 0 100.162 3.70391 5 -9 0 0 101.955 3.52219 1 9 0 0 99.0502 3.73952 3 9 0 0 100.521 3.67280 6 9 0 0 106.076 4.25019 4 -10 0 0 60.8225 2.73760 5 -10 0 0 55.9407 2.49958 1 10 0 0 56.6306 2.76669 3 10 0 0 54.7588 3.14411 4 10 0 0 58.8996 2.63999 6 -11 0 0 -0.8747 0.65702 5 -11 0 0 -0.2730 0.69831 1 11 0 0 -1.7931 0.67148 6 11 0 0 -1.3889 0.77720 3 11 0 0 -2.1037 0.88347 4 -12 0 0 98.5771 3.90282 1 -12 0 0 101.322 4.13727 5 12 0 0 96.9717 3.99588 6 12 0 0 98.6777 4.76596 4 13 0 0 0.58848 0.77917 6 12 -1 0 3.91454 1.02200 6 12 -1 0 1.17710 1.18976 4 -12 1 0 3.78444 1.00936 5 11 -1 0 79.1723 4.14641 4 11 -1 0 85.4578 3.67072 3 11 -1 0 80.4865 3.41470 6 -11 1 0 86.3322 3.38637 1 -11 1 0 82.2964 3.61428 5 10 -1 0 3.61366 1.20982 4 10 -1 0 0.65240 0.81961 3 10 -1 0 -0.4756 0.64187 6 -10 1 0 1.81634 0.89454 5 -10 1 0 1.30388 0.70403 1 9 -1 0 46.9878 2.24908 6 9 -1 0 51.4433 2.87348 4 9 -1 0 50.3281 2.47621 3 -9 1 0 51.7108 2.21111 1 -9 1 0 48.6650 2.38866 5 8 -1 0 7.10669 0.88961 6 8 -1 0 7.34401 1.19786 4 8 -1 0 8.31795 0.99236 3 -8 1 0 7.67752 0.94002 5 -8 1 0 7.92306 0.83415 1 7 -1 0 69.4363 2.67597 3 7 -1 0 64.8342 2.48230 6 7 -1 0 68.9071 3.04968 4 -7 1 0 68.1961 2.41743 1 -7 1 0 63.8037 2.58885 5 6 -1 0 207.381 5.93148 6 6 -1 0 200.408 6.39398 4 6 -1 0 209.459 6.04750 3 -6 1 0 207.065 6.04582 5 -6 1 0 214.708 5.85069 1 5 -1 0 610.384 16.0267 4 5 -1 0 595.941 15.6418 3 5 -1 0 591.936 15.5386 6 5 -1 0 595.759 15.5040 6 -5 1 0 600.031 15.4693 1 -5 1 0 599.024 15.6608 5 4 -1 0 79.8335 2.48474 6 4 -1 0 82.8801 2.88537 4 4 -1 0 83.1545 2.52242 6 4 -1 0 82.8887 2.62369 3 -4 1 0 80.1182 2.60924 5 -4 1 0 84.2929 2.48284 1 3 -1 0 195.665 5.57520 4 3 -1 0 202.570 5.36265 3 3 -1 0 190.145 5.24632 6 3 -1 0 200.931 5.25161 6 -3 1 0 200.717 5.25240 1 -3 1 0 189.846 5.34174 5 2 -1 0 288.959 7.36646 6 2 -1 0 284.266 7.61012 4 2 -1 0 288.419 7.45484 5 2 -1 0 280.160 7.44545 3 2 -1 0 279.781 7.34633 6 2 -1 0 282.823 7.42723 2 -2 1 0 295.820 7.38682 1 -2 1 0 282.314 7.44391 5 1 -1 0 735.523 18.9180 2 1 -1 0 731.537 18.7550 3 1 -1 0 735.713 18.7079 5 1 -1 0 735.320 18.8420 4 1 -1 0 737.892 18.7701 6 1 -1 0 759.682 18.8285 6 -1 1 0 742.759 18.7122 1 0 -1 0 6.36714 0.30783 3 0 -1 0 5.61379 0.25618 1 0 -1 0 7.66829 0.34605 4 0 -1 0 5.69440 0.29627 2 -1 -1 0 2617.49 64.2484 1 -1 -1 0 2531.29 65.9917 5 -1 -1 0 2362.08 63.9515 6 1 1 0 2660.17 65.5932 4 1 1 0 2498.59 64.2833 3 1 1 0 2513.96 64.0323 6 -2 -1 0 315.039 8.42649 2 -2 -1 0 332.172 8.42929 5 -2 -1 0 328.131 8.44411 1 -2 -1 0 318.379 8.44495 6 2 1 0 328.083 8.51281 3 2 1 0 346.205 8.55213 4 2 1 0 335.877 8.46616 6 -3 -1 0 170.726 4.51362 2 -3 -1 0 173.295 4.61244 5 -3 -1 0 167.675 4.63887 6 3 1 0 177.811 4.72445 3 3 1 0 170.034 4.75982 4 3 1 0 176.687 4.66857 6 -4 -1 0 43.5316 1.29284 2 -4 -1 0 42.8105 1.50908 5 -4 -1 0 45.1544 1.53955 6 -4 -1 0 42.1423 1.50443 1 4 1 0 44.5508 1.61077 3 4 1 0 45.4694 1.56707 6 4 1 0 43.8736 1.74166 4 -5 -1 0 199.871 5.70860 6 -5 -1 0 196.953 5.69489 5 -5 -1 0 214.201 5.69643 1 5 1 0 214.326 6.01632 4 5 1 0 208.782 5.77004 6 5 1 0 210.365 5.83423 3 -6 -1 0 1.87557 0.40718 1 -6 -1 0 0.94444 0.41018 5 -6 -1 0 2.25789 0.40533 6 6 1 0 0.71394 0.50921 4 6 1 0 1.00750 0.39200 6 6 1 0 1.11466 0.45886 3 -7 -1 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38.9090 1.26535 6 -2 -5 0 40.8763 1.29427 6 -2 -5 0 41.2035 1.48649 1 -2 -5 0 40.9276 1.27229 5 -2 -5 0 37.7608 1.62176 2 2 5 0 41.9844 1.53066 4 2 5 0 41.0239 1.65136 3 -3 -5 0 343.795 8.75753 6 -3 -5 0 328.961 9.02249 2 -3 -5 0 320.635 8.72161 6 -3 -5 0 347.275 8.59732 5 -3 -5 0 331.583 8.91598 1 3 5 0 335.809 9.08614 3 3 5 0 339.767 8.88180 4 -4 -5 0 522.677 14.2691 1 -4 -5 0 527.774 14.1256 6 -4 -5 0 569.413 13.9253 5 -4 -5 0 544.197 14.3543 2 -4 -5 0 534.203 14.1398 6 4 5 0 557.717 14.1772 6 4 5 0 564.655 14.4866 3 4 5 0 561.437 14.2474 4 -5 -5 0 282.927 7.32726 5 -5 -5 0 284.375 7.76228 2 -5 -5 0 266.418 7.61573 6 -5 -5 0 288.128 7.77401 1 5 5 0 285.585 7.71542 4 5 5 0 285.069 7.66781 6 5 5 0 283.791 7.92837 3 -6 -5 0 108.841 3.54329 2 -6 -5 0 110.258 3.61190 1 -6 -5 0 114.398 3.24452 5 -6 -5 0 111.983 3.54077 6 6 5 0 114.022 3.81702 3 6 5 0 121.301 3.60860 6 6 5 0 114.452 3.59835 4 -7 -5 0 315.827 8.56800 2 -7 -5 0 309.593 8.73387 1 -7 -5 0 305.168 8.64254 6 -7 -5 0 323.717 8.35639 5 7 5 0 308.811 8.74617 4 7 5 0 307.609 8.92105 3 7 5 0 321.044 8.72922 6 -8 -5 0 85.8204 3.03433 6 -8 -5 0 83.1660 2.73686 5 -8 -5 0 81.0759 3.05117 1 -8 -5 0 84.4169 2.82717 2 8 5 0 85.0476 3.16110 4 8 5 0 77.4706 3.21129 3 -9 -5 0 123.606 4.21016 1 -9 -5 0 125.060 3.88935 5 9 5 0 125.250 4.35680 4 9 5 0 117.289 4.36061 3 -10 -5 0 -0.8101 0.50750 5 -10 -5 0 -1.0267 0.59300 1 10 5 0 -0.4295 0.76892 4 10 5 0 -0.8861 0.78185 3 -11 -5 0 73.1333 3.22746 1 11 5 0 74.8531 3.45571 3 11 5 0 84.6430 3.60692 4 -12 -5 0 5.51329 1.11885 1 12 5 0 5.92188 1.28178 3 -13 -5 0 11.4124 1.47381 1 13 5 0 6.57395 1.47224 3 -14 -5 0 3.62107 1.13877 1 14 5 0 4.49500 1.36148 3 9 -6 0 3.50761 1.27467 4 9 -6 0 3.34250 0.75189 6 -9 6 0 4.73435 1.13152 5 8 -6 0 57.8475 3.44451 4 8 -6 0 53.2628 2.24013 6 -8 6 0 62.0909 3.01070 5 7 -6 0 87.3812 3.56413 3 7 -6 0 83.2680 2.85018 6 7 -6 0 81.4369 3.98951 4 -7 6 0 81.6638 3.50129 5 6 -6 0 38.3659 2.55288 4 6 -6 0 36.8023 2.22742 3 6 -6 0 40.4936 1.62256 6 -6 6 0 41.0098 2.19300 5 5 -6 0 1.74401 0.71751 3 5 -6 0 1.36853 0.85005 4 5 -6 0 1.57078 0.41469 6 -5 6 0 2.52483 0.57349 1 -5 6 0 1.28370 0.67486 5 4 -6 0 555.349 14.2815 6 4 -6 0 537.354 15.4387 4 4 -6 0 553.940 14.2659 6 4 -6 0 566.257 15.0667 3 -4 6 0 558.528 14.9919 5 -4 6 0 563.938 14.6657 1 3 -6 0 5.23472 0.41077 6 3 -6 0 6.76007 0.86386 3 3 -6 0 5.99170 0.94769 4 -3 6 0 5.36704 0.77787 5 -3 6 0 5.40031 0.61848 1 2 -6 0 383.237 9.51097 6 2 -6 0 359.174 9.99140 2 2 -6 0 379.226 9.50707 6 2 -6 0 375.429 10.1079 5 2 -6 0 365.325 10.2009 3 2 -6 0 364.833 10.4551 4 -2 6 0 378.321 9.93752 1 -2 6 0 369.510 10.0873 5 1 -6 0 32.0846 1.40350 5 1 -6 0 30.7555 1.51407 3 1 -6 0 32.4765 1.30330 1 1 -6 0 31.3135 1.68671 4 1 -6 0 30.8079 1.46225 2 -1 6 0 30.1788 1.38408 5 0 -6 0 420.299 11.4443 3 0 -6 0 427.662 11.1854 5 0 -6 0 425.904 11.1650 1 0 -6 0 430.956 11.5465 4 0 -6 0 428.347 11.4246 2 -1 -6 0 16.3503 1.08527 2 -1 -6 0 15.8332 0.57452 6 -1 -6 0 16.9205 0.61550 6 -1 -6 0 15.6361 0.81873 5 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31.0582 1.66212 1 -7 -6 0 31.4385 1.58332 6 7 6 0 30.9872 1.85683 3 7 6 0 33.8283 1.68975 4 -8 -6 0 198.294 6.00818 1 -8 -6 0 199.360 5.49101 5 -8 -6 0 202.243 5.85829 2 -8 -6 0 199.749 5.92467 6 8 6 0 189.121 6.18912 3 8 6 0 196.518 5.97362 4 -9 -6 0 33.0848 1.77603 6 -9 -6 0 28.4023 1.74661 1 -9 -6 0 33.1656 1.60895 2 9 6 0 29.0248 1.95441 3 9 6 0 32.5736 1.88547 4 -10 -6 0 122.858 4.32721 1 10 6 0 115.123 4.50782 3 10 6 0 127.521 4.51492 4 -11 -6 0 -0.1693 0.77289 1 11 6 0 1.30726 0.97929 3 -12 -6 0 26.7994 1.95678 1 12 6 0 26.1703 2.15591 3 -13 -6 0 0.93123 0.88244 1 13 6 0 -0.0948 1.00942 3 14 6 0 30.5334 2.55332 3 8 -7 0 1.95633 1.15060 4 8 -7 0 2.49626 0.60673 6 -8 7 0 2.48897 0.97089 5 7 -7 0 68.8447 2.38996 6 7 -7 0 65.3876 3.66219 4 -7 7 0 68.2889 3.20596 5 6 -7 0 -0.8222 0.67517 3 6 -7 0 -0.4333 0.33227 6 6 -7 0 -0.9894 0.74476 4 -6 7 0 -0.2361 0.60199 5 5 -7 0 247.704 8.24649 4 5 -7 0 255.012 6.84510 6 5 -7 0 261.668 7.83714 3 -5 7 0 255.622 7.75118 5 4 -7 0 86.1045 3.35431 3 4 -7 0 82.3025 3.68065 4 4 -7 0 86.9812 2.50369 6 -4 7 0 84.0325 2.96182 1 -4 7 0 87.7177 3.30930 5 3 -7 0 279.264 8.63004 4 3 -7 0 277.243 7.91811 2 3 -7 0 290.374 7.37514 6 3 -7 0 290.204 7.37764 6 3 -7 0 281.183 8.27961 3 -3 7 0 283.854 8.18172 5 -3 7 0 291.893 7.94568 1 2 -7 0 110.583 3.63657 5 2 -7 0 107.088 4.01016 4 2 -7 0 105.029 3.55894 2 2 -7 0 111.480 3.79560 3 -2 7 0 111.335 3.49152 1 -2 7 0 113.769 3.68137 5 1 -7 0 522.911 14.0838 2 1 -7 0 526.826 13.8446 1 1 -7 0 524.302 13.9868 5 1 -7 0 531.476 14.3982 4 1 -7 0 532.250 14.2326 3 -1 7 0 537.274 14.0026 5 0 -7 0 0.82574 0.52841 4 0 -7 0 0.76510 0.44041 3 0 -7 0 1.75674 0.41093 5 0 -7 0 0.91533 0.45391 2 0 -7 0 0.95439 0.38431 1 0 7 0 0.63908 0.55593 4 -1 -7 0 368.182 10.2885 3 -1 -7 0 372.724 9.90481 5 -1 -7 0 382.743 10.3157 2 -1 -7 0 375.233 9.98505 1 -1 -7 0 385.051 9.61753 6 -1 -7 0 367.465 9.57359 6 1 7 0 380.058 10.3161 4 -2 -7 0 5.65998 0.40828 6 -2 -7 0 5.50792 0.45436 5 -2 -7 0 5.17129 0.70750 2 -2 -7 0 6.33550 0.60195 1 -2 -7 0 5.83148 0.71485 3 -2 -7 0 5.39731 0.40783 6 2 7 0 4.14405 0.67676 3 2 7 0 5.28811 0.64889 4 -3 -7 0 194.159 5.28222 6 -3 -7 0 193.676 5.21732 5 -3 -7 0 199.886 5.83842 2 -3 -7 0 194.599 5.30888 6 -3 -7 0 198.811 5.59334 1 3 7 0 196.621 5.86580 3 3 7 0 197.692 5.62012 4 -4 -7 0 354.271 9.48208 6 -4 -7 0 364.284 9.25683 5 -4 -7 0 360.426 9.52062 6 -4 -7 0 375.818 9.98707 2 -4 -7 0 362.443 9.76379 1 4 7 0 359.690 9.70375 4 4 7 0 347.323 9.98376 3 -5 -7 0 385.148 10.4274 1 -5 -7 0 384.736 10.5522 2 -5 -7 0 388.326 9.82117 5 -5 -7 0 379.793 10.2125 6 5 7 0 387.640 10.6762 3 5 7 0 377.011 10.3046 4 -6 -7 0 0.00757 0.44106 1 -6 -7 0 -0.4199 0.53075 2 -6 -7 0 0.68227 0.43376 6 6 7 0 -0.8629 0.45566 4 6 7 0 -0.2875 0.48541 3 -7 -7 0 265.096 7.57634 1 -7 -7 0 256.738 7.41008 6 -7 -7 0 262.910 7.54116 2 7 7 0 269.731 7.49019 4 7 7 0 256.223 7.79291 3 -8 -7 0 -0.0801 0.53560 2 -8 -7 0 0.58480 0.53434 6 -8 -7 0 -1.0011 0.50526 1 8 7 0 -0.1365 0.70717 3 8 7 0 0.04852 0.59939 4 -9 -7 0 115.909 4.15080 1 -9 -7 0 125.138 4.07743 2 -9 -7 0 127.098 4.17452 6 9 7 0 115.856 4.42743 3 -10 -7 0 21.3253 1.55309 6 -10 -7 0 16.9313 1.42866 1 10 7 0 18.5012 1.69974 3 -11 -7 0 23.7925 1.76030 1 11 7 0 20.4136 1.95897 3 -12 -7 0 6.57057 1.14762 1 12 7 0 4.27060 1.21032 3 -13 -7 0 35.3976 2.33460 1 13 7 0 33.5841 2.59690 3 14 7 0 -0.5182 1.12725 3 7 -8 0 9.92870 0.76728 6 7 -8 0 12.6122 1.77978 4 -7 8 0 10.5893 1.38416 5 6 -8 0 84.6644 2.62174 6 6 -8 0 87.2907 4.16325 4 -6 8 0 81.4356 3.59255 5 5 -8 0 2.59422 0.40938 6 5 -8 0 2.77937 0.83818 3 5 -8 0 2.96714 1.09047 4 -5 8 0 2.50256 0.88547 5 4 -8 0 203.121 7.03256 4 4 -8 0 211.014 6.67363 3 4 -8 0 211.223 5.52396 6 -4 8 0 211.386 6.57163 5 3 -8 0 -0.9626 0.66489 4 3 -8 0 0.01474 0.58163 3 -3 8 0 -1.7951 0.51727 5 2 -8 0 380.623 10.9192 3 2 -8 0 381.050 10.6750 2 2 -8 0 384.678 11.1907 4 -2 8 0 389.406 10.7405 5 -2 8 0 403.638 10.5708 1 1 -8 0 265.179 7.81597 3 1 -8 0 266.342 7.69209 2 1 -8 0 262.598 7.38420 1 1 -8 0 264.378 7.55230 5 1 -8 0 273.678 8.03952 4 -1 8 0 270.175 7.57194 5 0 -8 0 151.743 4.84133 2 0 -8 0 152.631 4.91666 3 0 -8 0 150.605 4.57362 5 0 -8 0 154.234 4.54470 1 0 -8 0 155.781 5.02117 4 0 8 0 156.781 5.03114 4 0 8 0 155.127 4.59501 5 -1 -8 0 110.410 3.83267 3 -1 -8 0 108.943 3.01000 6 -1 -8 0 115.330 3.84954 2 -1 -8 0 118.147 3.05993 6 -1 -8 0 113.318 3.53068 1 -1 -8 0 116.277 3.46724 5 1 8 0 111.311 3.84147 4 -2 -8 0 22.6596 0.90100 6 -2 -8 0 20.6963 1.20644 1 -2 -8 0 22.7976 1.05302 5 -2 -8 0 20.2755 1.45123 3 -2 -8 0 23.1023 0.83482 6 -2 -8 0 20.5880 1.40772 2 2 8 0 24.3116 1.39197 4 2 8 0 21.5142 1.52004 3 -3 -8 0 36.3607 1.88222 2 -3 -8 0 37.1908 1.31278 6 -3 -8 0 36.9625 1.64643 1 -3 -8 0 36.1739 1.36748 6 -3 -8 0 37.7228 1.34136 5 3 8 0 40.1352 1.74390 4 3 8 0 37.7035 1.91961 3 -4 -8 0 141.146 4.11595 6 -4 -8 0 141.807 4.61639 2 -4 -8 0 149.561 4.42670 1 4 8 0 141.058 4.67820 3 4 8 0 142.716 4.37227 4 -5 -8 0 1.86934 0.55337 1 -5 -8 0 0.45857 0.48844 2 -5 -8 0 1.51774 0.41221 6 5 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239.076 7.31368 5 2 -9 0 0.90736 0.54715 2 2 -9 0 0.37747 0.72272 4 2 -9 0 0.30102 0.59482 3 -2 9 0 -0.1113 0.56365 5 1 -9 0 238.408 6.81387 1 1 -9 0 238.195 7.14964 2 1 -9 0 240.167 7.48731 4 1 -9 0 237.540 7.28627 3 -1 9 0 252.600 6.95023 1 -1 9 0 239.990 7.01083 5 -1 9 0 231.547 7.46063 4 0 -9 0 114.860 4.00236 2 0 -9 0 107.465 3.97921 3 0 -9 0 118.993 3.72245 5 0 9 0 108.908 4.12468 4 0 9 0 119.858 3.74034 5 -1 -9 0 43.4079 2.12260 2 -1 -9 0 42.3128 2.12205 3 -1 -9 0 45.3226 1.85609 1 -1 -9 0 42.7910 1.75390 5 1 9 0 43.5360 2.16213 4 1 9 0 41.7595 1.75572 5 1 9 0 39.7424 2.11369 3 -2 -9 0 11.2333 0.57044 6 -2 -9 0 12.9702 0.85393 5 -2 -9 0 10.4940 1.04106 2 -2 -9 0 11.0276 0.89815 1 -2 -9 0 12.1941 0.64048 6 2 9 0 10.7590 1.10311 3 2 9 0 12.0282 1.13246 4 -3 -9 0 154.390 4.19148 6 -3 -9 0 140.043 4.81819 2 -3 -9 0 153.132 4.12800 6 -3 -9 0 150.395 4.57523 1 3 9 0 145.499 4.91263 3 3 9 0 149.216 4.69106 4 -4 -9 0 70.5928 2.63692 1 -4 -9 0 71.2353 2.33572 6 -4 -9 0 69.8532 2.87172 2 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4.74528 0.75898 3 -3 -7 3 3.62826 0.70187 2 -3 -7 3 4.28095 0.43970 6 -3 -7 3 3.27804 0.52615 5 -3 -7 3 3.41885 0.64753 1 -3 -7 3 3.86463 0.44625 6 2 7 -3 96.0983 3.28633 3 2 7 -3 98.0931 3.01867 4 2 7 -3 90.2165 3.32204 2 -2 -7 3 83.5317 3.25246 2 -2 -7 3 95.1065 2.72576 6 -2 -7 3 90.4591 2.67788 6 -2 -7 3 98.3756 3.03527 5 -2 -7 3 92.6378 3.16618 1 1 7 -3 49.8373 2.21028 2 1 7 -3 50.8000 2.10934 3 -1 -7 3 49.0229 2.19137 2 -1 -7 3 51.9573 1.51645 6 -1 -7 3 51.5493 1.55031 6 -1 -7 3 50.0716 2.08271 1 -1 -7 3 49.4474 1.96900 5 0 7 -3 146.180 4.69943 2 0 7 -3 146.974 4.59846 3 0 -7 3 151.160 4.69651 4 0 -7 3 150.845 4.56876 5 0 -7 3 146.527 4.71267 2 0 -7 3 147.794 4.59186 1 -1 7 -3 30.5780 1.65045 2 -1 7 -3 33.1388 1.63606 3 1 -7 3 30.8688 1.65599 5 1 -7 3 32.5000 1.83632 4 1 -7 3 32.4624 1.60675 3 1 -7 3 30.4294 1.59914 1 -2 7 -3 211.372 6.16384 2 -2 7 -3 209.734 6.27251 1 2 -7 3 210.461 6.15063 3 2 -7 3 199.060 6.23231 5 2 -7 3 210.578 6.21416 1 2 -7 3 203.973 6.51602 4 -3 7 -3 51.4923 2.28403 1 3 -7 3 48.5669 2.59042 4 3 -7 3 46.7875 2.24743 5 -4 7 -3 87.3790 3.24756 1 -4 7 -3 79.6604 3.27212 5 4 -7 3 82.8103 3.69082 4 4 -7 3 80.8910 3.29577 5 -5 7 -3 128.547 4.35147 1 -5 7 -3 116.135 4.42482 5 5 -7 3 123.062 3.49124 6 5 -7 3 124.652 4.99451 4 5 -7 3 120.331 4.49841 5 -6 7 -3 146.888 5.31813 5 -6 7 -3 154.894 5.10408 1 6 -7 3 148.295 5.85543 4 6 -7 3 146.720 4.24762 6 -7 7 -3 4.10932 1.02855 5 7 -7 3 4.09871 1.30413 4 7 -7 3 5.24001 0.60466 6 13 6 -3 27.8280 2.47252 3 -13 -6 3 28.2878 2.15382 1 12 6 -3 22.0867 2.11028 3 -12 -6 3 27.1188 1.96933 1 11 6 -3 12.5281 1.57198 3 -11 -6 3 12.1529 1.32426 1 10 6 -3 70.7080 3.37935 3 -10 -6 3 76.1721 3.09918 1 9 6 -3 28.7290 1.63841 2 9 6 -3 30.5020 2.05329 3 -9 -6 3 28.3229 1.67559 6 -9 -6 3 27.5130 1.44581 5 -9 -6 3 30.0288 1.76708 1 8 6 -3 7.96796 0.90789 2 8 6 -3 7.09600 1.10562 3 -8 -6 3 8.45931 0.98458 6 -8 -6 3 8.29727 0.98035 1 -8 -6 3 8.71615 0.75412 5 7 6 -3 92.2141 3.55639 3 7 6 -3 92.7491 3.30490 2 -7 -6 3 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-6 -14 95.9786 3.91698 2 2 6 14 89.8643 4.38068 4 2 6 14 102.289 3.86937 5 -3 -6 -14 3.37796 0.98138 2 3 6 14 4.74543 1.34843 4 -4 -6 -14 128.917 4.74619 2 4 6 14 122.875 5.41370 4 -5 -6 -14 1.35867 0.80254 2 5 6 14 1.50056 1.22507 4 -6 -6 -14 51.8941 2.72475 2 6 6 14 46.6966 3.28914 4 -7 -6 -14 8.26678 1.18353 2 4 -7 -14 16.9901 1.77814 3 -4 7 14 17.9223 1.70950 5 3 -7 -14 31.5880 2.08439 2 -3 7 14 34.7422 2.28385 5 2 -7 -14 -0.6749 0.65241 2 -2 7 14 -1.0055 0.92154 4 -2 7 14 0.37601 0.79493 5 1 -7 -14 98.8340 4.04439 2 -1 7 14 104.868 4.05513 5 -1 7 14 99.2127 4.62818 4 0 -7 -14 0.33037 0.80230 2 0 7 14 -1.0946 0.99086 4 -1 -7 -14 108.856 4.32556 2 1 7 14 114.909 4.99586 4 -2 -7 -14 4.04466 1.02738 2 2 7 14 1.29964 1.17469 4 -3 -7 -14 84.9765 3.56103 2 3 7 14 76.0433 4.10739 4 -4 -7 -14 17.2495 1.58418 2 4 7 14 16.9124 2.04731 4 -5 -7 -14 96.5053 3.92809 2 5 7 14 90.6521 4.62570 4 -6 -7 -14 10.0631 1.33116 2 6 7 14 9.13566 1.67629 4 -7 -7 -14 27.1659 2.03419 2 3 -8 -14 5.99446 1.22856 3 3 -8 -14 4.25857 1.00787 2 -3 8 14 1.91128 1.21539 4 2 -8 -14 64.4733 3.00958 2 -2 8 14 58.5045 3.53678 4 1 -8 -14 -0.5075 0.69415 2 -1 8 14 -0.4279 1.10057 4 0 -8 -14 58.6795 2.92634 2 0 8 14 59.4833 3.53738 4 -1 -8 -14 42.2646 2.45946 2 1 8 14 40.7827 2.95262 4 -2 -8 -14 66.9985 3.15955 2 2 8 14 64.0761 3.72238 4 -3 -8 -14 3.69764 0.98535 2 3 8 14 4.14953 1.43777 4 -4 -8 -14 29.1425 2.05922 2 4 8 14 27.1988 2.55193 4 -5 -8 -14 1.90760 0.86275 2 5 8 14 0.35380 1.12475 4 -6 -8 -14 36.7976 2.35719 2 6 8 14 32.1130 2.84028 4 -7 -8 -14 13.7913 1.54280 2 2 -9 -14 0.93560 0.85826 2 1 -9 -14 33.2377 2.21663 2 -1 9 14 32.1242 2.73788 4 0 -9 -14 9.37297 1.30074 2 0 9 14 10.7082 1.77619 4 -1 -9 -14 29.4408 2.12378 2 1 9 14 27.9596 2.53239 4 -2 -9 -14 5.78358 1.15087 2 2 9 14 4.53047 1.39923 4 -3 -9 -14 52.8230 2.81347 2 3 9 14 50.3976 3.34892 4 -4 -9 -14 28.7968 2.10329 2 4 9 14 24.6637 2.48491 4 -5 -9 -14 38.7336 2.44514 2 5 9 14 35.5821 2.90982 4 -6 -9 -14 0.81256 0.89392 2 1 10 14 12.1306 1.86817 4 2 10 14 17.8024 2.16818 4 3 10 14 -0.5451 1.07791 4 -2 -2 15 6.18065 1.03497 6 1 2 -15 24.0677 1.94656 1 -1 -2 15 25.1140 1.76304 6 0 2 -15 16.7017 1.60506 1 -1 -1 15 12.3342 1.30918 6 0 1 -15 19.1990 1.69354 1 0 -1 15 21.2674 1.63443 6 -1 1 -15 21.4055 1.76946 1 1 -1 15 18.6415 1.54995 6 3 0 -15 56.2490 3.10451 2 2 0 -15 7.57788 1.27070 2 -2 0 15 6.67776 1.34493 5 1 0 -15 90.8618 4.00486 2 -1 0 15 87.1771 3.95723 5 0 0 -15 2.87581 1.00386 2 0 0 15 1.30879 0.97487 5 0 0 15 4.55291 0.95637 6 -1 0 -15 59.4512 3.12084 2 1 0 15 60.3871 2.81617 6 -2 0 -15 5.71562 1.05865 1 2 0 15 8.40642 1.09927 6 2 0 15 5.04429 1.00518 6 -3 0 -15 63.8847 3.13814 1 4 -1 -15 55.4313 3.12775 2 3 -1 -15 18.1768 1.75549 2 -3 1 15 19.0035 1.76475 5 2 -1 -15 31.1081 2.27472 2 -2 1 15 30.2285 2.24926 5 1 -1 -15 25.9194 2.05484 2 -1 1 15 25.0830 2.08919 5 0 -1 -15 67.8733 3.25612 2 0 1 15 60.7289 3.20972 5 -1 -1 -15 9.16382 1.33317 2 1 1 15 10.7637 1.44338 5 -2 -1 -15 116.574 4.66353 2 2 1 15 122.180 4.76243 5 -3 -1 -15 1.72573 0.91048 2 -3 -1 -15 1.81025 0.83520 1 3 1 15 2.20745 0.82167 6 3 1 15 1.75366 0.81378 6 4 -2 -15 56.1517 3.02490 2 3 -2 -15 9.44258 1.36776 2 -3 2 15 8.75735 1.37325 5 2 -2 -15 39.0429 2.49087 2 -2 2 15 38.4388 2.51385 5 1 -2 -15 103.774 4.27031 2 -1 2 15 101.196 4.27829 5 0 -2 -15 3.77547 1.05019 2 0 2 15 0.88430 0.96284 5 -1 -2 -15 38.1474 2.34871 2 1 2 15 33.7714 2.30307 5 -2 -2 -15 2.57576 0.92688 2 2 2 15 3.53240 1.02195 5 -3 -2 -15 89.3093 3.83581 2 3 2 15 87.9451 3.85760 5 -4 -2 -15 2.32405 1.00086 2 -4 -2 -15 1.59290 0.75897 1 4 2 15 1.99110 0.97275 5 5 -3 -15 -0.8557 0.82815 2 4 -3 -15 46.0355 2.72628 2 3 -3 -15 9.80862 1.35493 2 -3 3 15 9.97705 1.40014 5 2 -3 -15 86.1644 3.84122 2 -2 3 15 90.2023 3.91576 5 1 -3 -15 3.64471 1.09618 2 -1 3 15 2.12497 1.01958 5 0 -3 -15 76.8045 3.51786 2 0 3 15 78.8258 3.56986 5 -1 -3 -15 11.0532 1.41773 2 1 3 15 15.8559 1.59287 5 -2 -3 -15 40.8014 2.45525 2 2 3 15 41.6295 2.51035 5 -3 -3 -15 -0.7756 0.71666 2 3 3 15 -0.4541 0.78227 5 -4 -3 -15 91.1059 3.84681 2 4 3 15 86.4523 3.80389 5 -5 -3 -15 2.33441 0.89679 2 5 3 15 3.64244 0.99869 5 4 -4 -15 3.89472 1.03292 2 3 -4 -15 66.0022 3.22762 2 -3 4 15 65.2157 3.28960 5 2 -4 -15 2.30678 0.93779 2 -2 4 15 3.24672 1.04892 5 1 -4 -15 104.004 4.29459 2 -1 4 15 108.133 4.34990 5 0 -4 -15 3.45134 1.02374 2 0 4 15 2.10975 1.02851 5 -1 -4 -15 20.2703 1.77296 2 1 4 15 17.7103 1.68048 5 -2 -4 -15 20.6329 1.79746 2 2 4 15 18.8648 1.69036 5 -3 -4 -15 74.7871 3.42782 2 3 4 15 78.2371 3.47104 5 -4 -4 -15 0.57841 0.85691 2 -5 -4 -15 33.5287 2.25243 2 5 4 15 28.7697 2.56477 4 4 -5 -15 16.7616 1.59842 2 3 -5 -15 10.5870 1.44195 2 -3 5 15 11.3325 1.41973 5 2 -5 -15 33.8903 2.27446 2 -2 5 15 37.4436 2.36343 5 1 -5 -15 0.75643 0.85917 2 -1 5 15 1.61854 0.90920 5 0 -5 -15 57.6818 3.01769 2 0 5 15 65.7039 3.12878 5 -1 -5 -15 9.63358 1.31414 2 1 5 15 9.48865 1.36935 5 -2 -5 -15 41.0266 2.51724 2 2 5 15 46.2754 2.57517 5 -3 -5 -15 1.98633 0.93522 2 3 5 15 1.67978 0.95170 5 3 5 15 0.61957 1.09654 4 -4 -5 -15 92.1997 3.88213 2 4 5 15 86.3752 4.41514 4 -5 -5 -15 5.64763 1.17242 2 5 5 15 6.20797 1.49191 4 3 -6 -15 1.55064 0.91563 2 -3 6 15 3.75601 1.02339 5 2 -6 -15 26.3826 2.03697 2 -2 6 15 29.8819 2.15460 5 1 -6 -15 57.3198 2.95155 2 -1 6 15 58.1088 2.95745 5 0 -6 -15 1.12840 0.86691 2 0 6 15 0.61588 0.86195 5 -1 -6 -15 88.9783 3.84146 2 1 6 15 85.0947 4.28695 4 1 6 15 97.2432 3.88554 5 -2 -6 -15 10.0628 1.34437 2 2 6 15 10.1142 1.66287 4 -3 -6 -15 54.9890 2.87176 2 3 6 15 50.2463 3.30400 4 -4 -6 -15 -0.6577 0.76953 2 4 6 15 -0.9651 1.05872 4 -5 -6 -15 131.300 4.83262 2 5 6 15 114.427 5.44953 4 -2 7 15 14.8641 1.50207 5 1 -7 -15 -1.0212 0.79045 2 0 -7 -15 92.9133 3.99535 2 0 7 15 94.2791 4.54908 4 -1 -7 -15 -0.6382 0.79396 2 1 7 15 -1.2282 1.07483 4 -2 -7 -15 83.9844 3.66064 2 2 7 15 77.9290 4.17045 4 -3 -7 -15 16.9544 1.60392 2 3 7 15 15.8235 2.00181 4 -4 -7 -15 50.5003 2.75761 2 4 7 15 48.3516 3.32399 4 5 7 15 0.00199 1.24009 4 -1 8 15 36.3063 2.85532 4 0 8 15 -0.0315 1.09924 4 1 8 15 47.5640 3.23361 4 2 8 15 0.49950 1.13632 4 3 8 15 52.0291 3.44358 4 4 8 15 3.50521 1.49404 4 0 4 16 74.9452 3.56547 5 1 4 16 11.9132 1.50238 5 2 4 16 37.2624 2.43027 5 3 4 16 3.43984 1.04023 5 -1 5 16 110.467 4.54108 5 0 5 16 -0.7787 0.80708 5 1 5 16 32.8090 2.27475 5 2 5 16 11.2728 1.43165 5 0 6 16 27.2199 2.05211 5 2 7 16 -0.9283 1.07459 4 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/4' _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6376 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71093 9.984 10.926 11.373 75.423 88.584 66.350 ) ; _shelx_hkl_checksum 94472 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 Fe1 Fe 0.500000 0.500000 0.500000 0.01431(6) Uani 1 2 d S . P . . N1 N 0.41901(13) 0.45965(11) 0.66053(10) 0.0168(2) Uani 1 1 d . . . . . N2 N 0.57676(13) 0.29872(11) 0.50438(10) 0.0177(2) Uani 1 1 d . . . . . N3 N 0.68427(14) 0.46817(12) 0.58660(11) 0.0187(2) Uani 1 1 d . . . . . N4 N 0.88067(16) 0.37079(15) 0.71513(13) 0.0292(3) Uani 1 1 d . . . . . H4 H 0.942(3) 0.314(3) 0.772(2) 0.048(7) Uiso 1 1 d . . . . . C1 C 0.34643(17) 0.55264(14) 0.72702(12) 0.0203(3) Uani 1 1 d . . . . . C2 C 0.30888(18) 0.48336(15) 0.84089(13) 0.0237(3) Uani 1 1 d D . . . . C3 C 0.35980(16) 0.34655(14) 0.84305(13) 0.0199(2) Uani 1 1 d . . . . . C4 C 0.42851(15) 0.33304(13) 0.73095(12) 0.0177(2) Uani 1 1 d . . . . . C5 C 0.49669(16) 0.20847(13) 0.69974(12) 0.0192(2) Uani 1 1 d . . . . . H5 H 0.495208 0.127843 0.755113 0.023 Uiso 1 1 calc R U . . . C6 C 0.56647(16) 0.19257(13) 0.59458(13) 0.0191(2) Uani 1 1 d . . . . . C7 C 0.63677(18) 0.06167(14) 0.56365(14) 0.0233(3) Uani 1 1 d . . . . . C8 C 0.68733(19) 0.09066(15) 0.45183(15) 0.0275(3) Uani 1 1 d D . . . . C9 C 0.65051(18) 0.23833(14) 0.41658(13) 0.0229(3) Uani 1 1 d . . . . . C10 C 0.68602(19) 0.30699(15) 0.30882(14) 0.0254(3) Uani 1 1 d . . . . . H10 H 0.736862 0.253388 0.255009 0.030 Uiso 1 1 calc R U . . . C11 C 0.2163(3) 0.5576(3) 0.9306(2) 0.0237(6) Uani 0.708(5) 1 d D . P A 1 H11A H 0.164067 0.502895 0.976556 0.028 Uiso 0.708(5) 1 calc R U P A 1 H11B H 0.142128 0.649238 0.885477 0.028 Uiso 0.708(5) 1 calc R U P A 1 C12 C 0.3149(3) 0.5762(3) 1.0193(2) 0.0387(7) Uani 0.708(5) 1 d D . P A 1 H12A H 0.381051 0.485262 1.070063 0.058 Uiso 0.708(5) 1 d R U P A 1 H12B H 0.253909 0.631774 1.071591 0.058 Uiso 0.708(5) 1 d R U P A 1 H12C H 0.372728 0.623410 0.973311 0.058 Uiso 0.708(5) 1 d R U P A 1 C11' C 0.2664(5) 0.5359(7) 0.9540(4) 0.0179(13) Uani 0.292(5) 1 d D . P A 2 H11C H 0.291565 0.615691 0.950062 0.021 Uiso 0.292(5) 1 calc R U P A 2 H11D H 0.317763 0.461922 1.028628 0.021 Uiso 0.292(5) 1 calc R U P A 2 C12' C 0.1000(4) 0.5796(6) 0.9538(5) 0.0262(13) Uani 0.292(5) 1 d D . P A 2 H12D H 0.050454 0.660940 0.885196 0.039 Uiso 0.292(5) 1 d R U P A 2 H12E H 0.067320 0.602463 1.030547 0.039 Uiso 0.292(5) 1 d R U P A 2 H12F H 0.075802 0.503442 0.945600 0.039 Uiso 0.292(5) 1 d R U P A 2 C13 C 0.35227(19) 0.22990(16) 0.94233(14) 0.0259(3) Uani 1 1 d . . . . . H13A H 0.342125 0.160884 0.905284 0.031 Uiso 1 1 calc R U . . . H13B H 0.264067 0.266256 0.986232 0.031 Uiso 1 1 calc R U . . . C14 C 0.4880(2) 0.15879(18) 1.03338(15) 0.0349(4) Uani 1 1 d . . . . . H14A H 0.575831 0.123742 0.990208 0.052 Uiso 1 1 d R U . . . H14B H 0.479848 0.081512 1.094694 0.052 Uiso 1 1 d R U . . . H14C H 0.495482 0.225474 1.073683 0.052 Uiso 1 1 d R U . . . C15 C 0.6531(2) -0.07685(14) 0.64345(15) 0.0278(3) Uani 1 1 d . . . . . H15A H 0.669801 -0.141692 0.592109 0.033 Uiso 1 1 calc R U . . . H15B H 0.560688 -0.066753 0.682212 0.033 Uiso 1 1 calc R U . . . C16 C 0.7802(2) -0.13842(17) 0.74316(18) 0.0363(4) Uani 1 1 d . . . . . H16A H 0.871788 -0.147053 0.705417 0.054 Uiso 1 1 d R U . . . H16B H 0.788729 -0.230048 0.790364 0.054 Uiso 1 1 d R U . . . H16C H 0.761285 -0.077523 0.797436 0.054 Uiso 1 1 d R U . . . C17 C 0.7609(2) -0.00761(19) 0.37401(19) 0.0243(4) Uani 0.818(5) 1 d D . P B 1 H17A H 0.730231 0.041460 0.286761 0.029 Uiso 0.818(5) 1 calc R U P B 1 H17B H 0.730224 -0.085632 0.394554 0.029 Uiso 0.818(5) 1 calc R U P B 1 C18 C 0.9282(2) -0.0634(3) 0.3960(2) 0.0399(6) Uani 0.818(5) 1 d D . P B 1 H18A H 0.957770 0.014303 0.379275 0.060 Uiso 0.818(5) 1 d R U P B 1 H18B H 0.974861 -0.122536 0.341790 0.060 Uiso 0.818(5) 1 d R U P B 1 H18C H 0.958862 -0.117518 0.481115 0.060 Uiso 0.818(5) 1 d R U P B 1 C17' C 0.8179(6) -0.0137(7) 0.4052(7) 0.0203(18) Uani 0.182(5) 1 d D U P B 2 H17C H 0.880166 0.031195 0.361296 0.024 Uiso 0.182(5) 1 calc R U P B 2 H17D H 0.878825 -0.092157 0.473718 0.024 Uiso 0.182(5) 1 calc R U P B 2 C18' C 0.7483(9) -0.0635(9) 0.3186(7) 0.029(2) Uani 0.182(5) 1 d D . P B 2 H18D H 0.676432 -0.095327 0.360446 0.043 Uiso 0.182(5) 1 d R U P B 2 H18E H 0.825109 -0.140006 0.293986 0.043 Uiso 0.182(5) 1 d R U P B 2 H18F H 0.699167 0.012862 0.246157 0.043 Uiso 0.182(5) 1 d R U P B 2 C19 C 0.76126(18) 0.35851(16) 0.67638(14) 0.0260(3) Uani 1 1 d . . . . . H19 H 0.735992 0.282231 0.708783 0.031 Uiso 1 1 calc R U . . . C20 C 0.75909(19) 0.55325(16) 0.56819(15) 0.0280(3) Uani 1 1 d . . . . . H20 H 0.729319 0.640048 0.509033 0.034 Uiso 1 1 calc R U . . . C21 C 0.8818(2) 0.49409(17) 0.64748(16) 0.0309(3) Uani 1 1 d . . . . . C22 C 1.0006(2) 0.5385(2) 0.6662(2) 0.0499(6) Uani 1 1 d . . . . . H22A H 0.985778 0.624167 0.603832 0.075 Uiso 1 1 d R U . . . H22B H 1.095811 0.465896 0.659770 0.075 Uiso 1 1 d R U . . . H22C H 0.998438 0.554661 0.747324 0.075 Uiso 1 1 d R U . . . Sb1 Sb 0.000000 0.000000 0.000000 0.01947(5) Uani 1 2 d S . P . . F1 F 0.05685(11) 0.14413(10) -0.07794(9) 0.0312(2) Uani 1 1 d . . . . . F2 F 0.16996(12) -0.08500(11) 0.10787(10) 0.0366(2) Uani 1 1 d . . . . . F3 F -0.09917(14) 0.10109(13) 0.10842(11) 0.0429(3) Uani 1 1 d . . . . . 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 Fe1 0.02001(13) 0.00827(11) 0.01085(11) -0.00105(8) -0.00069(9) -0.00268(9) N1 0.0231(5) 0.0108(5) 0.0129(5) -0.0020(4) 0.0006(4) -0.0039(4) N2 0.0254(6) 0.0095(4) 0.0142(5) -0.0019(4) 0.0007(4) -0.0037(4) N3 0.0240(5) 0.0130(5) 0.0150(5) -0.0020(4) -0.0018(4) -0.0041(4) N4 0.0301(7) 0.0237(6) 0.0243(6) 0.0001(5) -0.0101(5) -0.0045(5) C1 0.0289(7) 0.0163(6) 0.0147(6) -0.0045(5) 0.0045(5) -0.0083(5) C2 0.0359(8) 0.0201(6) 0.0178(6) -0.0059(5) 0.0074(6) -0.0138(6) C3 0.0260(6) 0.0176(6) 0.0160(6) -0.0025(5) 0.0021(5) -0.0098(5) C4 0.0206(6) 0.0144(5) 0.0146(5) -0.0006(4) -0.0004(4) -0.0056(5) C5 0.0253(6) 0.0114(5) 0.0170(6) 0.0005(4) -0.0004(5) -0.0059(5) C6 0.0253(6) 0.0102(5) 0.0178(6) -0.0017(4) -0.0012(5) -0.0042(5) C7 0.0328(7) 0.0107(5) 0.0224(6) -0.0032(5) 0.0029(5) -0.0056(5) C8 0.0400(9) 0.0118(6) 0.0270(7) -0.0060(5) 0.0083(6) -0.0068(6) C9 0.0343(7) 0.0114(6) 0.0191(6) -0.0043(5) 0.0038(5) -0.0054(5) C10 0.0397(8) 0.0148(6) 0.0203(6) -0.0076(5) 0.0087(6) -0.0082(6) C11 0.0277(15) 0.0239(14) 0.0206(12) -0.0072(11) 0.0065(10) -0.0109(12) C12 0.0452(15) 0.0462(15) 0.0279(12) -0.0207(11) 0.0042(10) -0.0154(12) C11' 0.025(3) 0.014(3) 0.011(2) -0.0006(19) 0.001(2) -0.006(2) C12' 0.015(2) 0.032(3) 0.032(3) -0.017(2) 0.0031(18) -0.0060(19) C13 0.0373(8) 0.0205(6) 0.0214(7) -0.0027(5) 0.0080(6) -0.0154(6) C14 0.0512(11) 0.0271(8) 0.0219(7) 0.0049(6) -0.0003(7) -0.0181(8) C15 0.0410(9) 0.0105(6) 0.0280(7) -0.0037(5) 0.0082(6) -0.0077(6) C16 0.0349(9) 0.0192(7) 0.0398(9) 0.0064(6) 0.0036(7) -0.0044(6) C17 0.0289(10) 0.0171(8) 0.0293(10) -0.0124(7) 0.0028(8) -0.0082(7) C18 0.0276(11) 0.0350(12) 0.0498(14) -0.0188(10) 0.0072(9) -0.0010(9) C17' 0.034(4) 0.013(3) 0.016(3) -0.004(2) 0.004(2) -0.011(2) C18' 0.024(4) 0.035(5) 0.030(4) -0.012(3) 0.003(3) -0.012(3) C19 0.0295(7) 0.0195(6) 0.0205(6) 0.0019(5) -0.0048(5) -0.0053(6) C20 0.0327(8) 0.0169(6) 0.0306(8) 0.0004(5) -0.0114(6) -0.0095(6) C21 0.0338(8) 0.0212(7) 0.0331(8) -0.0038(6) -0.0115(7) -0.0076(6) C22 0.0438(11) 0.0360(10) 0.0667(14) -0.0049(9) -0.0269(10) -0.0165(9) Sb1 0.02247(7) 0.01317(6) 0.01609(7) -0.00071(4) -0.00218(4) -0.00219(5) F1 0.0329(5) 0.0227(4) 0.0318(5) 0.0048(4) -0.0059(4) -0.0115(4) F2 0.0333(5) 0.0309(5) 0.0346(5) 0.0086(4) -0.0163(4) -0.0114(4) F3 0.0507(7) 0.0402(6) 0.0429(6) -0.0250(5) 0.0179(5) -0.0161(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' N N 0.0061 0.0033 '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' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Fe1 N3 180.0 2_666 . ? N3 Fe1 N1 89.33(5) 2_666 2_666 ? N3 Fe1 N1 90.67(5) . 2_666 ? N3 Fe1 N1 90.67(5) 2_666 . ? N3 Fe1 N1 89.33(5) . . ? N1 Fe1 N1 180.00(7) 2_666 . ? N3 Fe1 N2 90.47(5) 2_666 2_666 ? N3 Fe1 N2 89.53(5) . 2_666 ? N1 Fe1 N2 89.54(5) 2_666 2_666 ? N1 Fe1 N2 90.46(5) . 2_666 ? N3 Fe1 N2 89.53(5) 2_666 . ? N3 Fe1 N2 90.47(5) . . ? N1 Fe1 N2 90.46(5) 2_666 . ? N1 Fe1 N2 89.54(5) . . ? N2 Fe1 N2 180.00(2) 2_666 . ? C1 N1 C4 105.29(11) . . ? C1 N1 Fe1 126.90(9) . . ? C4 N1 Fe1 127.76(9) . . ? C9 N2 C6 105.51(11) . . ? C9 N2 Fe1 126.68(9) . . ? C6 N2 Fe1 127.81(9) . . ? C19 N3 C20 106.11(13) . . ? C19 N3 Fe1 125.77(11) . . ? C20 N3 Fe1 128.11(10) . . ? C19 N4 C21 108.85(13) . . ? C19 N4 H4 125.0(18) . . ? C21 N4 H4 126.2(18) . . ? N1 C1 C10 125.15(13) . 2_666 ? N1 C1 C2 110.67(12) . . ? C10 C1 C2 124.18(13) 2_666 . ? C3 C2 C1 106.62(12) . . ? C3 C2 C11' 123.2(3) . . ? C1 C2 C11' 127.7(3) . . ? C3 C2 C11 128.88(18) . . ? C1 C2 C11 124.21(17) . . ? C2 C3 C4 106.55(12) . . ? C2 C3 C13 127.97(13) . . ? C4 C3 C13 125.45(13) . . ? N1 C4 C5 124.90(12) . . ? N1 C4 C3 110.86(12) . . ? C5 C4 C3 124.24(12) . . ? C6 C5 C4 125.21(12) . . ? C6 C5 H5 117.4 . . ? C4 C5 H5 117.4 . . ? N2 C6 C5 124.76(12) . . ? N2 C6 C7 110.88(12) . . ? C5 C6 C7 124.35(12) . . ? C8 C7 C6 106.21(12) . . ? C8 C7 C15 128.28(13) . . ? C6 C7 C15 125.48(13) . . ? C7 C8 C9 106.75(12) . . ? C7 C8 C17 127.94(14) . . ? C9 C8 C17 125.24(15) . . ? C7 C8 C17' 124.3(3) . . ? C9 C8 C17' 122.8(3) . . ? N2 C9 C10 125.39(13) . . ? N2 C9 C8 110.64(12) . . ? C10 C9 C8 123.97(13) . . ? C9 C10 C1 125.39(14) . 2_666 ? C9 C10 H10 117.3 . . ? C1 C10 H10 117.3 2_666 . ? C2 C11 C12 109.81(19) . . ? C2 C11 H11A 109.7 . . ? C12 C11 H11A 109.7 . . ? C2 C11 H11B 109.7 . . ? C12 C11 H11B 109.7 . . ? H11A C11 H11B 108.2 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.4 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C2 C11' C12' 105.3(3) . . ? C2 C11' H11C 110.7 . . ? C12' C11' H11C 110.7 . . ? C2 C11' H11D 110.7 . . ? C12' C11' H11D 110.7 . . ? H11C C11' H11D 108.8 . . ? C11' C12' H12D 109.4 . . ? C11' C12' H12E 109.4 . . ? H12D C12' H12E 109.5 . . ? C11' C12' H12F 109.6 . . ? H12D C12' H12F 109.5 . . ? H12E C12' H12F 109.5 . . ? C3 C13 C14 112.35(13) . . ? C3 C13 H13A 109.1 . . ? C14 C13 H13A 109.1 . . ? C3 C13 H13B 109.1 . . ? C14 C13 H13B 109.1 . . ? H13A C13 H13B 107.9 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C7 C15 C16 112.68(14) . . ? C7 C15 H15A 109.1 . . ? C16 C15 H15A 109.1 . . ? C7 C15 H15B 109.1 . . ? C16 C15 H15B 109.1 . . ? H15A C15 H15B 107.8 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C8 C17 C18 110.15(16) . . ? C8 C17 H17A 109.6 . . ? C18 C17 H17A 109.6 . . ? C8 C17 H17B 109.6 . . ? C18 C17 H17B 109.6 . . ? H17A C17 H17B 108.1 . . ? C17 C18 H18A 109.4 . . ? C17 C18 H18B 109.6 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.4 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C18' C17' C8 104.8(4) . . ? C18' C17' H17C 110.8 . . ? C8 C17' H17C 110.8 . . ? C18' C17' H17D 110.8 . . ? C8 C17' H17D 110.8 . . ? H17C C17' H17D 108.9 . . ? C17' C18' H18D 109.6 . . ? C17' C18' H18E 109.3 . . ? H18D C18' H18E 109.5 . . ? C17' C18' H18F 109.6 . . ? H18D C18' H18F 109.5 . . ? H18E C18' H18F 109.5 . . ? N3 C19 N4 110.14(14) . . ? N3 C19 H19 124.9 . . ? N4 C19 H19 124.9 . . ? C21 C20 N3 109.94(14) . . ? C21 C20 H20 125.0 . . ? N3 C20 H20 125.0 . . ? C20 C21 N4 104.96(15) . . ? C20 C21 C22 132.52(16) . . ? N4 C21 C22 122.51(15) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? F3 Sb1 F3 180.0 2 . ? F3 Sb1 F2 90.02(6) 2 2 ? F3 Sb1 F2 89.98(6) . 2 ? F3 Sb1 F2 89.98(6) 2 . ? F3 Sb1 F2 90.02(6) . . ? F2 Sb1 F2 180.0 2 . ? F3 Sb1 F1 89.94(5) 2 . ? F3 Sb1 F1 90.06(5) . . ? F2 Sb1 F1 89.13(5) 2 . ? F2 Sb1 F1 90.87(5) . . ? F3 Sb1 F1 90.06(5) 2 2 ? F3 Sb1 F1 89.94(5) . 2 ? F2 Sb1 F1 90.87(5) 2 2 ? F2 Sb1 F1 89.13(5) . 2 ? F1 Sb1 F1 180.0 . 2 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N3 1.9688(12) 2_666 ? Fe1 N3 1.9688(12) . ? Fe1 N1 1.9956(12) 2_666 ? Fe1 N1 1.9957(12) . ? Fe1 N2 2.0065(11) 2_666 ? Fe1 N2 2.0065(11) . ? N1 C1 1.3785(17) . ? N1 C4 1.3797(16) . ? N2 C9 1.3714(18) . ? N2 C6 1.3772(17) . ? N3 C19 1.3238(18) . ? N3 C20 1.384(2) . ? N4 C19 1.347(2) . ? N4 C21 1.377(2) . ? N4 H4 0.83(3) . ? C1 C10 1.3846(19) 2_666 ? C1 C2 1.4481(19) . ? C2 C3 1.367(2) . ? C2 C11' 1.521(3) . ? C2 C11 1.524(2) . ? C3 C4 1.4444(19) . ? C3 C13 1.5000(19) . ? C4 C5 1.3902(18) . ? C5 C6 1.382(2) . ? C5 H5 0.9500 . ? C6 C7 1.4494(19) . ? C7 C8 1.365(2) . ? C7 C15 1.5023(19) . ? C8 C9 1.4512(19) . ? C8 C17 1.514(2) . ? C8 C17' 1.537(3) . ? C9 C10 1.384(2) . ? C10 H10 0.9500 . ? C11 C12 1.529(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C11' C12' 1.533(4) . ? C11' H11C 0.9900 . ? C11' H11D 0.9900 . ? C12' H12D 0.9800 . ? C12' H12E 0.9800 . ? C12' H12F 0.9800 . ? C13 C14 1.527(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.532(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.533(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C17' C18' 1.534(4) . ? C17' H17C 0.9900 . ? C17' H17D 0.9900 . ? C18' H18D 0.9800 . ? C18' H18E 0.9800 . ? C18' H18F 0.9800 . ? C19 H19 0.9500 . ? C20 C21 1.362(2) . ? C20 H20 0.9500 . ? C21 C22 1.487(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? Sb1 F3 1.8630(11) 2 ? Sb1 F3 1.8630(11) . ? Sb1 F2 1.8735(10) 2 ? Sb1 F2 1.8736(10) . ? Sb1 F1 1.8901(10) . ? Sb1 F1 1.8902(10) 2 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N4 H4 F1 0.83(3) 2.11(3) 2.9219(16) 165(3) 1_656 yes C19 H19 F2 0.95 2.47 3.1873(18) 132.7 2_656 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 N1 C1 C10 179.32(15) . . . 2_666 ? Fe1 N1 C1 C10 1.7(2) . . . 2_666 ? C4 N1 C1 C2 -0.35(16) . . . . ? Fe1 N1 C1 C2 -177.99(10) . . . . ? N1 C1 C2 C3 0.07(18) . . . . ? C10 C1 C2 C3 -179.60(16) 2_666 . . . ? N1 C1 C2 C11' 162.4(2) . . . . ? C10 C1 C2 C11' -17.3(3) 2_666 . . . ? N1 C1 C2 C11 -174.28(17) . . . . ? C10 C1 C2 C11 6.0(3) 2_666 . . . ? C1 C2 C3 C4 0.22(17) . . . . ? C11' C2 C3 C4 -163.1(2) . . . . ? C11 C2 C3 C4 174.23(18) . . . . ? C1 C2 C3 C13 178.37(15) . . . . ? C11' C2 C3 C13 15.1(3) . . . . ? C11 C2 C3 C13 -7.6(3) . . . . ? C1 N1 C4 C5 -178.62(14) . . . . ? Fe1 N1 C4 C5 -1.0(2) . . . . ? C1 N1 C4 C3 0.49(16) . . . . ? Fe1 N1 C4 C3 178.10(10) . . . . ? C2 C3 C4 N1 -0.46(17) . . . . ? C13 C3 C4 N1 -178.66(14) . . . . ? C2 C3 C4 C5 178.66(14) . . . . ? C13 C3 C4 C5 0.5(2) . . . . ? N1 C4 C5 C6 0.8(2) . . . . ? C3 C4 C5 C6 -178.18(14) . . . . ? C9 N2 C6 C5 -178.48(14) . . . . ? Fe1 N2 C6 C5 1.2(2) . . . . ? C9 N2 C6 C7 0.61(17) . . . . ? Fe1 N2 C6 C7 -179.67(10) . . . . ? C4 C5 C6 N2 -0.9(2) . . . . ? C4 C5 C6 C7 -179.91(14) . . . . ? N2 C6 C7 C8 -1.22(18) . . . . ? C5 C6 C7 C8 177.88(15) . . . . ? N2 C6 C7 C15 176.82(15) . . . . ? C5 C6 C7 C15 -4.1(3) . . . . ? C6 C7 C8 C9 1.25(19) . . . . ? C15 C7 C8 C9 -176.71(17) . . . . ? C6 C7 C8 C17 -175.86(17) . . . . ? C15 C7 C8 C17 6.2(3) . . . . ? C6 C7 C8 C17' 154.0(3) . . . . ? C15 C7 C8 C17' -24.0(4) . . . . ? C6 N2 C9 C10 -179.74(16) . . . . ? Fe1 N2 C9 C10 0.5(2) . . . . ? C6 N2 C9 C8 0.19(18) . . . . ? Fe1 N2 C9 C8 -179.53(11) . . . . ? C7 C8 C9 N2 -1.0(2) . . . . ? C17 C8 C9 N2 176.26(16) . . . . ? C17' C8 C9 N2 -154.2(3) . . . . ? C7 C8 C9 C10 178.98(16) . . . . ? C17 C8 C9 C10 -3.8(3) . . . . ? C17' C8 C9 C10 25.8(4) . . . . ? N2 C9 C10 C1 0.5(3) . . . 2_666 ? C8 C9 C10 C1 -179.46(17) . . . 2_666 ? C3 C2 C11 C12 99.3(3) . . . . ? C1 C2 C11 C12 -87.6(3) . . . . ? C3 C2 C11' C12' -95.5(4) . . . . ? C1 C2 C11' C12' 104.9(4) . . . . ? C2 C3 C13 C14 -91.4(2) . . . . ? C4 C3 C13 C14 86.41(19) . . . . ? C8 C7 C15 C16 97.9(2) . . . . ? C6 C7 C15 C16 -79.7(2) . . . . ? C7 C8 C17 C18 -95.3(2) . . . . ? C9 C8 C17 C18 88.1(2) . . . . ? C7 C8 C17' C18' 101.5(6) . . . . ? C9 C8 C17' C18' -110.0(5) . . . . ? C20 N3 C19 N4 0.02(19) . . . . ? Fe1 N3 C19 N4 -179.61(10) . . . . ? C21 N4 C19 N3 -0.1(2) . . . . ? C19 N3 C20 C21 0.02(19) . . . . ? Fe1 N3 C20 C21 179.64(12) . . . . ? N3 C20 C21 N4 -0.1(2) . . . . ? N3 C20 C21 C22 179.0(2) . . . . ? C19 N4 C21 C20 0.1(2) . . . . ? C19 N4 C21 C22 -179.14(19) . . . . ?