#------------------------------------------------------------------------------ #$Date: 2016-05-12 06:02:26 +0300 (Thu, 12 May 2016) $ #$Revision: 182887 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225189.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_7225189 loop_ _publ_author_name 'Beldon, Patrick' 'Henke, Sebastian' 'Monserrat, Bartomeu' 'Tominaka, Satoshi' 'Stock, Norbert' 'Cheetham, Tony' _publ_section_title ; Transition metal coordination complexes of chrysazin ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C5CE00792E _journal_year 2016 _chemical_formula_moiety 'C42 H18 Fe2 O12, C3 H7 N O, 0.5(H2 O)' _chemical_formula_sum 'C45 H26 Fe2 N O13.5' _chemical_formula_weight 908.37 _chemical_name_systematic 'tri(chrysazinato)-di-iron(III) N,N-dimethylformamide solvate hemihydrate' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2015-08-16 _audit_creation_method ; Olex2 1.2 (compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) ; _audit_update_record ; 2016-04-20 deposited with the CCDC. 2016-05-11 downloaded from the CCDC. ; _cell_angle_alpha 118.226(4) _cell_angle_beta 92.344(4) _cell_angle_gamma 92.239(4) _cell_formula_units_Z 2 _cell_length_a 8.2927(4) _cell_length_b 15.5166(7) _cell_length_c 15.8042(6) _cell_measurement_reflns_used 5616 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 67.6870 _cell_measurement_theta_min 3.2540 _cell_volume 1786.34(15) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0591 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.9882 _diffrn_measured_fraction_theta_max 0.9851 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.1784130000 _diffrn_orient_matrix_UB_12 -0.0101395000 _diffrn_orient_matrix_UB_13 0.0229301000 _diffrn_orient_matrix_UB_21 -0.0299355000 _diffrn_orient_matrix_UB_22 -0.1124197000 _diffrn_orient_matrix_UB_23 -0.0519776000 _diffrn_orient_matrix_UB_31 0.0446684000 _diffrn_orient_matrix_UB_32 -0.0035848000 _diffrn_orient_matrix_UB_33 -0.0952276000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_av_unetI/netI 0.0367 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 14065 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 67.700 _diffrn_reflns_theta_min 3.181 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 7.204 _exptl_absorpt_correction_T_max 0.771 _exptl_absorpt_correction_T_min 0.263 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.689 _exptl_crystal_description plate _exptl_crystal_F_000 926 _exptl_crystal_size_max 0.3238 _exptl_crystal_size_mid 0.0487 _exptl_crystal_size_min 0.0427 _refine_diff_density_max 1.775 _refine_diff_density_min -0.818 _refine_diff_density_rms 0.082 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 564 _refine_ls_number_reflns 6352 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.0619 _refine_ls_R_factor_gt 0.0516 _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^)+(0.0740P)^2^+3.5751P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1349 _refine_ls_wR_factor_ref 0.1440 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5430 _reflns_number_total 6352 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5ce00792e2.cif _cod_data_source_block FeChrys-2 _cod_original_cell_volume 1786.33(15) _cod_original_formula_sum 'C45 H26 Fe2 N O13.50' _cod_database_code 7225189 _shelxl_version_number 2014/6 _chemical_oxdiff_formula 'Fe2 C44 O13 H27 N1' _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. ; _reflns_odcompleteness_completeness 98.82 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Others Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5) 3.a Free rotating group: O1W(H1WA,H1WB) 3.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C41(H41), C42(H42), C43(H43), C1S(H1S) 3.c Idealised Me refined as rotating group: C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC) ; _shelx_res_file ; TITL pjb_140128-01-Xal1_abs in P-1 #2 CELL 1.54184 8.29267 15.516627 15.804179 118.2262 92.3436 92.239 ZERR 2 0.000384 0.000661 0.000627 0.0043 0.0036 0.0036 LATT 1 SFAC C H N O Fe UNIT 90 52 2 27 4 L.S. 10 PLAN 20 REM reset to P-1 #2 BOND fmap 2 ACTA REM C:/Users/pjb76/Desktop/Dropbox/Research%20outlines/Cambridge/Chrysazi REM n%20high-throughput/Chrysazin%20paper/CIFs/Post-review/FeChrys-2-/From2nd/ REM FeChrys-2.hkl WGHT 0.074000 3.575100 FVAR 4.57357 FE1 5 1.072739 0.324667 0.668674 11.00000 0.02056 0.03106 = 0.02146 0.01143 0.00062 0.00071 FE2 5 0.691548 0.315639 0.654337 11.00000 0.02044 0.03249 = 0.02054 0.01138 0.00128 0.00113 O1 4 1.176335 0.382088 0.600497 11.00000 0.02583 0.03894 = 0.02873 0.01730 0.00617 0.00490 O2 4 0.885564 0.412240 0.663250 11.00000 0.02473 0.02997 = 0.03088 0.01413 0.00631 0.00432 O3 4 0.593671 0.435815 0.724461 11.00000 0.02433 0.03727 = 0.02801 0.01121 0.00574 0.00261 O4 4 0.905035 0.763047 0.671608 11.00000 0.05483 0.04352 = 0.06285 0.03478 0.00095 0.00894 O5 4 1.179148 0.394329 0.793091 11.00000 0.02624 0.03738 = 0.02352 0.01268 -0.00041 -0.00381 O6 4 0.880157 0.314516 0.748507 11.00000 0.02234 0.04182 = 0.02325 0.01706 -0.00096 -0.00443 O7 4 0.580343 0.240462 0.701961 11.00000 0.02349 0.03517 = 0.02518 0.01351 -0.00174 -0.00398 O8 4 0.846716 0.346735 1.102012 11.00000 0.04159 0.05275 = 0.02370 0.01800 0.00598 0.00688 O9 4 1.168816 0.202898 0.620097 11.00000 0.02520 0.03164 = 0.02900 0.01327 -0.00222 0.00345 O10 4 0.878568 0.233243 0.572973 11.00000 0.02226 0.03290 = 0.02213 0.00872 -0.00072 0.00394 O11 4 0.582904 0.265097 0.531150 11.00000 0.02515 0.03977 = 0.02299 0.01296 0.00104 0.00489 O12 4 0.892797 -0.074871 0.218309 11.00000 0.04285 0.03815 = 0.02987 0.00477 0.00519 -0.00184 C1 1 0.493666 0.588748 0.770868 11.00000 0.03295 0.05347 = 0.01947 0.01525 0.00397 0.01497 AFIX 43 H1 2 0.403951 0.569602 0.792909 11.00000 -1.20000 AFIX 0 C2 1 0.506716 0.680208 0.779355 11.00000 0.04523 0.05374 = 0.02388 0.01862 0.00766 0.02454 AFIX 43 H2 2 0.426017 0.722880 0.807582 11.00000 -1.20000 AFIX 0 C3 1 0.639514 0.711204 0.746334 11.00000 0.05651 0.04046 = 0.02546 0.01670 0.00206 0.01657 AFIX 43 H3 2 0.645993 0.773796 0.752218 11.00000 -1.20000 AFIX 0 C4 1 0.760301 0.649213 0.705233 11.00000 0.04178 0.03720 = 0.01753 0.01320 -0.00265 0.00817 C5 1 0.753102 0.554289 0.697446 11.00000 0.03148 0.03488 = 0.01425 0.01071 0.00069 0.00582 C6 1 0.615158 0.522337 0.728844 11.00000 0.02986 0.03995 = 0.01508 0.00917 0.00083 0.00803 C7 1 0.889789 0.495150 0.665064 11.00000 0.02840 0.02995 = 0.01633 0.00938 -0.00149 0.00248 C8 1 0.899935 0.682958 0.669965 11.00000 0.04380 0.03809 = 0.02646 0.01694 -0.00399 0.00474 C9 1 1.035034 0.617585 0.633300 11.00000 0.03770 0.03603 = 0.02126 0.01528 -0.00401 -0.00093 C10 1 1.031674 0.526598 0.634764 11.00000 0.02907 0.03319 = 0.01606 0.01140 -0.00071 -0.00059 C11 1 1.162924 0.465422 0.599670 11.00000 0.02834 0.03482 = 0.02031 0.01386 -0.00264 -0.00146 C12 1 1.288596 0.495973 0.559648 11.00000 0.02810 0.04716 = 0.02541 0.01677 0.00185 -0.00082 AFIX 43 H12 2 1.372622 0.455484 0.533131 11.00000 -1.20000 AFIX 0 C13 1 1.288370 0.584129 0.559367 11.00000 0.03427 0.05357 = 0.03097 0.02622 -0.00355 -0.01121 AFIX 43 H13 2 1.373350 0.603111 0.533876 11.00000 -1.20000 AFIX 0 C14 1 1.162821 0.645793 0.596673 11.00000 0.04327 0.04071 = 0.03549 0.02507 -0.00680 -0.00619 AFIX 43 H14 2 1.165165 0.705865 0.596882 11.00000 -1.20000 AFIX 0 C15 1 1.280460 -0.018125 0.419880 11.00000 0.03326 0.03415 = 0.04946 0.02419 0.00978 0.00834 AFIX 43 H15 2 1.365347 -0.059242 0.405252 11.00000 -1.20000 AFIX 0 C16 1 1.282643 0.063264 0.508787 11.00000 0.02392 0.03803 = 0.04324 0.02427 0.00306 0.00389 AFIX 43 H16 2 1.369747 0.076979 0.553198 11.00000 -1.20000 AFIX 0 C17 1 1.151804 -0.040053 0.350821 11.00000 0.03430 0.02581 = 0.03715 0.01175 0.00960 0.00254 AFIX 43 H17 2 1.153098 -0.094370 0.290268 11.00000 -1.20000 AFIX 0 C18 1 1.023604 0.019111 0.372988 11.00000 0.02933 0.02522 = 0.02996 0.01368 0.00694 -0.00020 C19 1 1.022031 0.103147 0.465219 11.00000 0.02470 0.02551 = 0.02662 0.01499 0.00440 0.00180 C20 1 1.154388 0.126476 0.533746 11.00000 0.02487 0.03026 = 0.03160 0.01932 0.00215 -0.00105 C21 1 0.879744 0.158881 0.489349 11.00000 0.02488 0.02566 = 0.02269 0.01402 0.00048 -0.00227 C22 1 0.739406 0.132535 0.423161 11.00000 0.02532 0.02354 = 0.02214 0.01375 0.00098 -0.00284 C23 1 0.743264 0.053010 0.328651 11.00000 0.03185 0.02561 = 0.02555 0.01432 0.00042 -0.00570 C24 1 0.886821 -0.006152 0.299579 11.00000 0.03451 0.02514 = 0.02718 0.00931 0.00416 -0.00398 C25 1 0.615441 0.030099 0.261589 11.00000 0.04464 0.02487 = 0.02497 0.01134 -0.00965 -0.00768 AFIX 43 H25 2 0.621145 -0.020812 0.199383 11.00000 -1.20000 AFIX 0 C26 1 0.477319 0.083106 0.286748 11.00000 0.04137 0.03129 = 0.03364 0.01946 -0.01390 -0.00811 AFIX 43 H26 2 0.390118 0.066286 0.241722 11.00000 -1.20000 AFIX 0 C27 1 0.469684 0.160079 0.377828 11.00000 0.03011 0.03651 = 0.03214 0.02258 -0.00343 -0.00242 AFIX 43 H27 2 0.376672 0.194548 0.393526 11.00000 -1.20000 AFIX 0 C28 1 0.599315 0.187993 0.447931 11.00000 0.02815 0.03019 = 0.02525 0.01785 0.00065 -0.00087 C29 1 1.156689 0.398050 0.876408 11.00000 0.02588 0.02393 = 0.02382 0.00802 0.00088 0.00418 C30 1 1.283738 0.443151 0.948874 11.00000 0.02447 0.02761 = 0.02947 0.00797 -0.00196 0.00204 AFIX 43 H30 2 1.377236 0.468192 0.935460 11.00000 -1.20000 AFIX 0 C31 1 1.272474 0.450873 1.038443 11.00000 0.02856 0.03326 = 0.02492 0.00657 -0.00593 0.00208 AFIX 43 H31 2 1.358536 0.480202 1.084489 11.00000 -1.20000 AFIX 0 C32 1 1.131933 0.414837 1.061309 11.00000 0.03423 0.03463 = 0.02018 0.00838 -0.00191 0.00768 AFIX 43 H32 2 1.125043 0.420270 1.122210 11.00000 -1.20000 AFIX 0 C33 1 1.004416 0.371424 0.993061 11.00000 0.02911 0.02751 = 0.02175 0.00853 0.00215 0.00644 C34 1 1.013495 0.361658 0.899655 11.00000 0.02485 0.02369 = 0.02084 0.00767 0.00011 0.00554 C35 1 0.872812 0.321601 0.832124 11.00000 0.02574 0.02416 = 0.02101 0.00994 0.00234 0.00410 C36 1 0.854421 0.338699 1.021606 11.00000 0.03336 0.02868 = 0.02438 0.01083 0.00290 0.00626 C37 1 0.714261 0.296812 0.949164 11.00000 0.02956 0.02084 = 0.02526 0.01009 0.00518 0.00630 C38 1 0.724664 0.290770 0.856660 11.00000 0.02299 0.02173 = 0.02183 0.00878 0.00302 0.00435 C39 1 0.586359 0.251064 0.789451 11.00000 0.02637 0.01956 = 0.02499 0.00779 0.00275 0.00294 C41 1 0.446081 0.218796 0.817139 11.00000 0.02681 0.02176 = 0.02951 0.00830 0.00421 -0.00067 AFIX 43 H41 2 0.355428 0.192945 0.774124 11.00000 -1.20000 AFIX 0 C42 1 0.575783 0.263694 0.972475 11.00000 0.03902 0.02849 = 0.02710 0.01250 0.00861 0.00412 AFIX 43 H42 2 0.571403 0.267062 1.032666 11.00000 -1.20000 AFIX 0 C43 1 0.441787 0.225078 0.906556 11.00000 0.03126 0.02739 = 0.03432 0.01302 0.00881 -0.00242 AFIX 43 H43 2 0.348438 0.203329 0.923364 11.00000 -1.20000 AFIX 0 O1S 4 0.708995 0.023247 0.921918 11.00000 0.11852 0.20042 = 0.05880 0.06631 -0.04163 -0.11087 N1S 3 0.923821 0.113167 1.027945 11.00000 0.06835 0.05987 = 0.05558 0.02068 -0.00273 0.00023 C1S 1 0.839125 0.069912 0.941387 11.00000 0.10183 0.06501 = 0.04829 0.02418 0.00491 0.00235 AFIX 43 H1S 2 0.884824 0.076460 0.891793 11.00000 -1.20000 AFIX 0 C2S 1 0.858190 0.128633 1.115439 11.00000 0.06425 0.10533 = 0.04558 0.03829 0.01012 0.02280 AFIX 137 H2SA 2 0.846724 0.197384 1.155426 11.00000 -1.50000 H2SB 2 0.929373 0.105277 1.148415 11.00000 -1.50000 H2SC 2 0.754182 0.093674 1.101520 11.00000 -1.50000 AFIX 0 C3S 1 1.090673 0.154705 1.036602 11.00000 0.05069 0.05265 = 0.08375 0.03077 -0.00770 0.00151 AFIX 137 H3SA 2 1.161880 0.127338 1.065651 11.00000 -1.50000 H3SB 2 1.094420 0.224593 1.075963 11.00000 -1.50000 H3SC 2 1.124205 0.139192 0.973822 11.00000 -1.50000 AFIX 6 O1W 4 0.469290 0.084082 1.011581 10.50000 0.07105 0.08996 = 0.13400 0.07847 -0.01841 -0.03055 H1WA 2 0.557436 0.059269 1.014662 10.50000 -1.50000 H1WB 2 0.391854 0.054794 1.023498 10.50000 -1.50000 AFIX 0 HKLF 4 REM pjb_140128-01-Xal1_abs in P-1 #2 REM R1 = 0.0516 for 5430 Fo > 4sig(Fo) and 0.0619 for all 6352 data REM 564 parameters refined using 0 restraints END WGHT 0.0740 3.5750 REM Highest difference peak 1.775, deepest hole -0.818, 1-sigma level 0.082 Q1 1 1.0322 0.1184 1.0937 11.00000 0.05 1.78 Q2 1 1.1076 0.0637 1.1203 11.00000 0.05 1.48 Q3 1 0.7453 -0.0512 0.8957 11.00000 0.05 0.92 Q4 1 0.8001 0.2723 0.6172 11.00000 0.05 0.37 Q5 1 0.6695 0.3979 0.7278 11.00000 0.05 0.36 Q6 1 1.0870 0.2473 0.6723 11.00000 0.05 0.36 Q7 1 1.1081 0.5046 0.6290 11.00000 0.05 0.32 Q8 1 1.1798 0.2759 0.6446 11.00000 0.05 0.31 Q9 1 0.6903 0.1737 0.4278 11.00000 0.05 0.31 Q10 1 0.9553 0.3711 0.6785 11.00000 0.05 0.31 Q11 1 0.8286 0.6569 0.6898 11.00000 0.05 0.30 Q12 1 1.0870 0.2438 0.6078 11.00000 0.05 0.30 Q13 1 0.8161 0.3801 0.6531 11.00000 0.05 0.28 Q14 1 0.9383 0.2736 0.6831 11.00000 0.05 0.27 Q15 1 0.7219 0.2889 0.8920 11.00000 0.05 0.27 Q16 1 0.9654 -0.0203 0.8469 11.00000 0.05 0.27 Q17 1 1.0126 0.0569 0.4361 11.00000 0.05 0.26 Q18 1 0.9639 0.6466 0.6436 11.00000 0.05 0.26 Q19 1 0.5433 0.6349 0.7779 11.00000 0.05 0.26 Q20 1 0.6729 0.3990 0.6670 11.00000 0.05 0.26 ; _shelx_res_checksum 94739 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 Fe1 Fe 1.07274(7) 0.32467(4) 0.66867(4) 0.02485(16) Uani 1 1 d . . . Fe2 Fe 0.69155(7) 0.31564(4) 0.65434(4) 0.02501(16) Uani 1 1 d . . . O1 O 1.1763(3) 0.3821(2) 0.60050(19) 0.0304(6) Uani 1 1 d . . . O2 O 0.8856(3) 0.41224(19) 0.66325(18) 0.0284(6) Uani 1 1 d . . . O3 O 0.5937(3) 0.4358(2) 0.72446(18) 0.0315(6) Uani 1 1 d . . . O4 O 0.9050(4) 0.7630(2) 0.6716(3) 0.0498(8) Uani 1 1 d . . . O5 O 1.1791(3) 0.3943(2) 0.79309(18) 0.0300(6) Uani 1 1 d . . . O6 O 0.8802(3) 0.3145(2) 0.74851(18) 0.0288(6) Uani 1 1 d . . . O7 O 0.5803(3) 0.24046(19) 0.70196(18) 0.0286(6) Uani 1 1 d . . . O8 O 0.8467(4) 0.3467(2) 1.10201(19) 0.0392(7) Uani 1 1 d . . . O9 O 1.1688(3) 0.20290(19) 0.62010(18) 0.0292(6) Uani 1 1 d . . . O10 O 0.8786(3) 0.23324(19) 0.57297(17) 0.0275(6) Uani 1 1 d . . . O11 O 0.5829(3) 0.2651(2) 0.53115(18) 0.0300(6) Uani 1 1 d . . . O12 O 0.8928(4) -0.0749(2) 0.2183(2) 0.0417(7) Uani 1 1 d . . . C1 C 0.4937(5) 0.5887(3) 0.7709(3) 0.0357(9) Uani 1 1 d . . . H1 H 0.4040 0.5696 0.7929 0.043 Uiso 1 1 calc R U . C2 C 0.5067(6) 0.6802(3) 0.7794(3) 0.0401(10) Uani 1 1 d . . . H2 H 0.4260 0.7229 0.8076 0.048 Uiso 1 1 calc R U . C3 C 0.6395(6) 0.7112(3) 0.7463(3) 0.0400(10) Uani 1 1 d . . . H3 H 0.6460 0.7738 0.7522 0.048 Uiso 1 1 calc R U . C4 C 0.7603(5) 0.6492(3) 0.7052(3) 0.0321(9) Uani 1 1 d . . . C5 C 0.7531(5) 0.5543(3) 0.6974(2) 0.0272(8) Uani 1 1 d . . . C6 C 0.6152(5) 0.5223(3) 0.7288(2) 0.0297(8) Uani 1 1 d . . . C7 C 0.8898(4) 0.4951(3) 0.6651(2) 0.0256(8) Uani 1 1 d . . . C8 C 0.8999(5) 0.6830(3) 0.6700(3) 0.0356(9) Uani 1 1 d . . . C9 C 1.0350(5) 0.6176(3) 0.6333(3) 0.0313(8) Uani 1 1 d . . . C10 C 1.0317(5) 0.5266(3) 0.6348(2) 0.0264(8) Uani 1 1 d . . . C11 C 1.1629(5) 0.4654(3) 0.5997(3) 0.0278(8) Uani 1 1 d . . . C12 C 1.2886(5) 0.4960(3) 0.5596(3) 0.0338(9) Uani 1 1 d . . . H12 H 1.3726 0.4555 0.5331 0.041 Uiso 1 1 calc R U . C13 C 1.2884(5) 0.5841(3) 0.5594(3) 0.0377(10) Uani 1 1 d . . . H13 H 1.3733 0.6031 0.5339 0.045 Uiso 1 1 calc R U . C14 C 1.1628(5) 0.6458(3) 0.5967(3) 0.0375(9) Uani 1 1 d . . . H14 H 1.1652 0.7059 0.5969 0.045 Uiso 1 1 calc R U . C15 C 1.2805(5) -0.0181(3) 0.4199(3) 0.0368(9) Uani 1 1 d . . . H15 H 1.3653 -0.0592 0.4053 0.044 Uiso 1 1 calc R U . C16 C 1.2826(5) 0.0633(3) 0.5088(3) 0.0330(9) Uani 1 1 d . . . H16 H 1.3697 0.0770 0.5532 0.040 Uiso 1 1 calc R U . C17 C 1.1518(5) -0.0401(3) 0.3508(3) 0.0335(9) Uani 1 1 d . . . H17 H 1.1531 -0.0944 0.2903 0.040 Uiso 1 1 calc R U . C18 C 1.0236(5) 0.0191(3) 0.3730(3) 0.0278(8) Uani 1 1 d . . . C19 C 1.0220(4) 0.1031(3) 0.4652(3) 0.0245(7) Uani 1 1 d . . . C20 C 1.1544(4) 0.1265(3) 0.5337(3) 0.0271(8) Uani 1 1 d . . . C21 C 0.8797(4) 0.1589(3) 0.4893(2) 0.0235(7) Uani 1 1 d . . . C22 C 0.7394(4) 0.1325(3) 0.4232(2) 0.0226(7) Uani 1 1 d . . . C23 C 0.7433(5) 0.0530(3) 0.3287(3) 0.0271(8) Uani 1 1 d . . . C24 C 0.8868(5) -0.0062(3) 0.2996(3) 0.0303(8) Uani 1 1 d . . . C25 C 0.6154(5) 0.0301(3) 0.2616(3) 0.0324(9) Uani 1 1 d . . . H25 H 0.6211 -0.0208 0.1994 0.039 Uiso 1 1 calc R U . C26 C 0.4773(5) 0.0831(3) 0.2867(3) 0.0346(9) Uani 1 1 d . . . H26 H 0.3901 0.0663 0.2417 0.042 Uiso 1 1 calc R U . C27 C 0.4697(5) 0.1601(3) 0.3778(3) 0.0307(8) Uani 1 1 d . . . H27 H 0.3767 0.1945 0.3935 0.037 Uiso 1 1 calc R U . C28 C 0.5993(5) 0.1880(3) 0.4479(3) 0.0261(8) Uani 1 1 d . . . C29 C 1.1567(4) 0.3981(3) 0.8764(3) 0.0259(7) Uani 1 1 d . . . C30 C 1.2837(5) 0.4432(3) 0.9489(3) 0.0296(8) Uani 1 1 d . . . H30 H 1.3772 0.4682 0.9355 0.035 Uiso 1 1 calc R U . C31 C 1.2725(5) 0.4509(3) 1.0384(3) 0.0321(9) Uani 1 1 d . . . H31 H 1.3585 0.4802 1.0845 0.039 Uiso 1 1 calc R U . C32 C 1.1319(5) 0.4148(3) 1.0613(3) 0.0315(8) Uani 1 1 d . . . H32 H 1.1250 0.4203 1.1222 0.038 Uiso 1 1 calc R U . C33 C 1.0044(5) 0.3714(3) 0.9931(3) 0.0273(8) Uani 1 1 d . . . C34 C 1.0135(4) 0.3617(3) 0.8997(2) 0.0242(7) Uani 1 1 d . . . C35 C 0.8728(4) 0.3216(3) 0.8321(2) 0.0239(7) Uani 1 1 d . . . C36 C 0.8544(5) 0.3387(3) 1.0216(3) 0.0294(8) Uani 1 1 d . . . C37 C 0.7143(5) 0.2968(3) 0.9492(3) 0.0253(7) Uani 1 1 d . . . C38 C 0.7247(4) 0.2908(3) 0.8567(2) 0.0227(7) Uani 1 1 d . . . C39 C 0.5864(4) 0.2511(3) 0.7895(3) 0.0247(7) Uani 1 1 d . . . C41 C 0.4461(5) 0.2188(3) 0.8171(3) 0.0276(8) Uani 1 1 d . . . H41 H 0.3554 0.1929 0.7741 0.033 Uiso 1 1 calc R U . C42 C 0.5758(5) 0.2637(3) 0.9725(3) 0.0316(8) Uani 1 1 d . . . H42 H 0.5714 0.2671 1.0327 0.038 Uiso 1 1 calc R U . C43 C 0.4418(5) 0.2251(3) 0.9066(3) 0.0316(8) Uani 1 1 d . . . H43 H 0.3484 0.2033 0.9234 0.038 Uiso 1 1 calc R U . O1S O 0.7090(7) 0.0232(5) 0.9219(3) 0.129(3) Uani 1 1 d . . . N1S N 0.9238(6) 0.1132(4) 1.0279(3) 0.0644(13) Uani 1 1 d . . . C1S C 0.8391(9) 0.0699(5) 0.9414(4) 0.0729(18) Uani 1 1 d . . . H1S H 0.8848 0.0765 0.8918 0.088 Uiso 1 1 calc R U . C2S C 0.8582(8) 0.1286(5) 1.1154(4) 0.0700(17) Uani 1 1 d . . . H2SA H 0.8467 0.1974 1.1554 0.105 Uiso 1 1 calc R U . H2SB H 0.9294 0.1053 1.1484 0.105 Uiso 1 1 calc R U . H2SC H 0.7542 0.0937 1.1015 0.105 Uiso 1 1 calc R U . C3S C 1.0907(7) 0.1547(4) 1.0366(5) 0.0635(15) Uani 1 1 d . . . H3SA H 1.1619 0.1273 1.0657 0.095 Uiso 1 1 calc R U . H3SB H 1.0944 0.2246 1.0760 0.095 Uiso 1 1 calc R U . H3SC H 1.1242 0.1392 0.9738 0.095 Uiso 1 1 calc R U . O1W O 0.4693(13) 0.0841(8) 1.0116(9) 0.090(3) Uani 0.5 1 d G . P H1WA H 0.5574 0.0593 1.0147 0.135 Uiso 0.5 1 d G U P H1WB H 0.3919 0.0548 1.0235 0.135 Uiso 0.5 1 d G U P 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 0.0206(3) 0.0311(3) 0.0215(3) 0.0114(2) 0.0006(2) 0.0007(2) Fe2 0.0204(3) 0.0325(3) 0.0205(3) 0.0114(2) 0.0013(2) 0.0011(2) O1 0.0258(13) 0.0389(15) 0.0287(13) 0.0173(12) 0.0062(11) 0.0049(11) O2 0.0247(13) 0.0300(14) 0.0309(14) 0.0141(11) 0.0063(10) 0.0043(10) O3 0.0243(13) 0.0373(15) 0.0280(14) 0.0112(12) 0.0057(11) 0.0026(11) O4 0.055(2) 0.0435(18) 0.063(2) 0.0348(17) 0.0010(16) 0.0089(15) O5 0.0262(13) 0.0374(15) 0.0235(13) 0.0127(11) -0.0004(10) -0.0038(11) O6 0.0223(13) 0.0418(15) 0.0232(13) 0.0171(12) -0.0010(10) -0.0044(11) O7 0.0235(13) 0.0352(14) 0.0252(13) 0.0135(11) -0.0017(10) -0.0040(11) O8 0.0416(17) 0.0527(18) 0.0237(14) 0.0180(13) 0.0060(12) 0.0069(14) O9 0.0252(13) 0.0316(14) 0.0290(13) 0.0133(11) -0.0022(10) 0.0034(11) O10 0.0223(13) 0.0329(14) 0.0221(12) 0.0087(11) -0.0007(10) 0.0039(10) O11 0.0251(13) 0.0398(15) 0.0230(13) 0.0130(12) 0.0010(10) 0.0049(11) O12 0.0429(17) 0.0381(16) 0.0299(15) 0.0048(13) 0.0052(13) -0.0018(13) C1 0.033(2) 0.053(3) 0.0195(18) 0.0153(18) 0.0040(15) 0.0150(19) C2 0.045(3) 0.054(3) 0.0239(19) 0.0186(19) 0.0077(17) 0.025(2) C3 0.057(3) 0.040(2) 0.025(2) 0.0167(18) 0.0021(19) 0.017(2) C4 0.042(2) 0.037(2) 0.0175(17) 0.0132(16) -0.0027(15) 0.0082(18) C5 0.031(2) 0.035(2) 0.0142(16) 0.0107(15) 0.0007(14) 0.0058(16) C6 0.030(2) 0.040(2) 0.0151(16) 0.0092(15) 0.0008(14) 0.0080(16) C7 0.0284(19) 0.0300(19) 0.0163(16) 0.0094(14) -0.0015(14) 0.0025(15) C8 0.044(2) 0.038(2) 0.0265(19) 0.0169(17) -0.0040(17) 0.0047(18) C9 0.038(2) 0.036(2) 0.0213(18) 0.0153(17) -0.0040(15) -0.0009(17) C10 0.0291(19) 0.033(2) 0.0161(16) 0.0114(15) -0.0007(14) -0.0006(15) C11 0.0283(19) 0.035(2) 0.0203(17) 0.0139(16) -0.0026(14) -0.0015(15) C12 0.028(2) 0.047(2) 0.0254(19) 0.0168(18) 0.0018(15) -0.0008(17) C13 0.034(2) 0.054(3) 0.031(2) 0.026(2) -0.0035(17) -0.0112(19) C14 0.043(2) 0.041(2) 0.035(2) 0.0251(19) -0.0068(18) -0.0062(19) C15 0.033(2) 0.034(2) 0.049(3) 0.024(2) 0.0098(19) 0.0083(17) C16 0.0239(19) 0.038(2) 0.043(2) 0.0243(19) 0.0031(16) 0.0039(16) C17 0.034(2) 0.0258(19) 0.037(2) 0.0117(17) 0.0096(17) 0.0025(16) C18 0.029(2) 0.0252(18) 0.0300(19) 0.0137(16) 0.0069(15) -0.0002(15) C19 0.0247(18) 0.0255(18) 0.0266(18) 0.0150(15) 0.0044(14) 0.0018(14) C20 0.0249(18) 0.0303(19) 0.0316(19) 0.0193(16) 0.0021(15) -0.0011(15) C21 0.0249(18) 0.0257(18) 0.0227(17) 0.0140(15) 0.0005(14) -0.0023(14) C22 0.0253(18) 0.0235(17) 0.0221(17) 0.0138(14) 0.0010(14) -0.0028(14) C23 0.032(2) 0.0256(18) 0.0255(18) 0.0143(15) 0.0004(15) -0.0057(15) C24 0.035(2) 0.0251(18) 0.0272(19) 0.0093(16) 0.0042(16) -0.0040(16) C25 0.045(2) 0.0249(19) 0.0250(19) 0.0113(16) -0.0097(17) -0.0077(17) C26 0.041(2) 0.031(2) 0.034(2) 0.0195(17) -0.0139(18) -0.0081(17) C27 0.030(2) 0.037(2) 0.032(2) 0.0226(17) -0.0034(16) -0.0024(16) C28 0.0281(19) 0.0302(19) 0.0253(18) 0.0179(16) 0.0006(15) -0.0009(15) C29 0.0259(18) 0.0239(17) 0.0238(18) 0.0080(15) 0.0009(14) 0.0042(14) C30 0.0245(19) 0.0276(19) 0.0295(19) 0.0080(16) -0.0020(15) 0.0020(15) C31 0.029(2) 0.033(2) 0.0249(19) 0.0066(16) -0.0059(15) 0.0021(16) C32 0.034(2) 0.035(2) 0.0202(17) 0.0084(16) -0.0019(15) 0.0077(17) C33 0.0291(19) 0.0275(18) 0.0217(17) 0.0085(15) 0.0022(15) 0.0064(15) C34 0.0249(18) 0.0237(17) 0.0208(17) 0.0077(14) 0.0001(14) 0.0055(14) C35 0.0257(18) 0.0242(17) 0.0210(17) 0.0099(14) 0.0023(14) 0.0041(14) C36 0.033(2) 0.0287(19) 0.0244(19) 0.0108(15) 0.0029(15) 0.0063(16) C37 0.0296(19) 0.0208(17) 0.0253(18) 0.0101(14) 0.0052(15) 0.0063(14) C38 0.0230(17) 0.0217(17) 0.0218(17) 0.0088(14) 0.0030(13) 0.0043(13) C39 0.0264(18) 0.0196(16) 0.0250(18) 0.0078(14) 0.0027(14) 0.0029(14) C41 0.0268(19) 0.0218(17) 0.0295(19) 0.0083(15) 0.0042(15) -0.0007(14) C42 0.039(2) 0.0285(19) 0.0271(19) 0.0125(16) 0.0086(16) 0.0041(16) C43 0.031(2) 0.0274(19) 0.034(2) 0.0130(17) 0.0088(16) -0.0024(16) O1S 0.119(4) 0.200(6) 0.059(3) 0.066(4) -0.042(3) -0.111(5) N1S 0.068(3) 0.060(3) 0.056(3) 0.021(2) -0.003(2) 0.000(2) C1S 0.102(5) 0.065(4) 0.048(3) 0.024(3) 0.005(3) 0.002(4) C2S 0.064(4) 0.105(5) 0.046(3) 0.038(3) 0.010(3) 0.023(3) C3S 0.051(3) 0.053(3) 0.084(4) 0.031(3) -0.008(3) 0.002(2) O1W 0.071(6) 0.090(7) 0.134(9) 0.078(7) -0.018(6) -0.031(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0 5 -10 0.0244 -0.0010 4.9950 -9.9974 -0.2801 -0.0419 0.9341 0 -5 10 0.0244 0.0010 -4.9950 9.9974 0.2801 0.0419 -0.9341 -5 1 0 0.1488 -4.9997 0.9969 0.0037 -0.9020 0.0374 -0.2273 5 0 0 0.1691 4.9989 0.0028 -0.0036 0.8918 -0.1498 0.2236 0 10 -2 0.0160 -0.0074 9.9964 -1.9985 -0.1485 -1.0197 0.1541 0 -9 0 0.0246 0.0072 -8.9974 -0.0010 0.0925 1.0113 0.0327 0 2 8 0.0187 -0.0040 2.0023 7.9986 0.1624 -0.6407 -0.7690 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 Fe1 O2 80.88(11) O1 Fe1 O6 151.26(11) O1 Fe1 O10 104.63(11) O5 Fe1 O1 102.38(12) O5 Fe1 O2 106.47(11) O5 Fe1 O6 82.01(10) O5 Fe1 O9 101.32(11) O5 Fe1 O10 151.80(11) O6 Fe1 O2 70.74(10) O9 Fe1 O1 101.42(12) O9 Fe1 O2 150.96(11) O9 Fe1 O6 105.55(11) O9 Fe1 O10 81.17(10) O10 Fe1 O2 70.37(10) O10 Fe1 O6 70.41(10) O2 Fe2 O6 71.10(10) O2 Fe2 O10 70.86(10) O3 Fe2 O2 81.41(11) O3 Fe2 O6 105.74(11) O3 Fe2 O10 151.79(12) O7 Fe2 O2 151.24(11) O7 Fe2 O3 98.78(12) O7 Fe2 O6 81.34(10) O7 Fe2 O10 107.97(11) O10 Fe2 O6 70.55(10) O11 Fe2 O2 107.99(11) O11 Fe2 O3 101.96(12) O11 Fe2 O6 151.70(11) O11 Fe2 O7 100.14(12) O11 Fe2 O10 82.32(10) C11 O1 Fe1 132.8(2) Fe2 O2 Fe1 96.17(11) C7 O2 Fe1 131.8(2) C7 O2 Fe2 132.1(2) C6 O3 Fe2 132.7(2) C29 O5 Fe1 134.3(2) Fe2 O6 Fe1 96.01(10) C35 O6 Fe1 133.8(2) C35 O6 Fe2 129.3(2) C39 O7 Fe2 129.1(2) C20 O9 Fe1 130.3(2) Fe2 O10 Fe1 96.41(10) C21 O10 Fe1 130.2(2) C21 O10 Fe2 133.0(2) C28 O11 Fe2 133.7(2) C2 C1 C6 120.8(4) C1 C2 C3 121.1(4) C4 C3 C2 120.0(4) C3 C4 C5 120.5(4) C3 C4 C8 119.4(4) C5 C4 C8 120.1(4) C4 C5 C6 119.1(4) C4 C5 C7 119.5(4) C6 C5 C7 121.3(3) O3 C6 C1 116.7(4) O3 C6 C5 124.8(3) C1 C6 C5 118.5(4) O2 C7 C5 119.0(3) O2 C7 C10 118.7(3) C5 C7 C10 122.3(3) O4 C8 C4 121.3(4) O4 C8 C9 120.5(4) C9 C8 C4 118.2(4) C10 C9 C8 120.5(4) C14 C9 C8 119.1(4) C14 C9 C10 120.5(4) C9 C10 C7 119.0(3) C9 C10 C11 119.4(4) C11 C10 C7 121.4(3) O1 C11 C10 125.0(3) O1 C11 C12 117.0(4) C12 C11 C10 118.0(4) C13 C12 C11 121.1(4) C12 C13 C14 121.0(4) C9 C14 C13 119.9(4) C16 C15 C17 120.9(4) C15 C16 C20 121.0(4) C18 C17 C15 119.8(4) C17 C18 C19 120.3(4) C17 C18 C24 119.1(4) C19 C18 C24 120.5(3) C18 C19 C21 119.0(3) C20 C19 C18 119.6(3) C20 C19 C21 121.2(3) O9 C20 C16 116.3(3) O9 C20 C19 125.4(3) C16 C20 C19 118.4(4) O10 C21 C19 118.5(3) O10 C21 C22 119.3(3) C22 C21 C19 122.2(3) C23 C22 C21 119.4(3) C23 C22 C28 118.7(3) C28 C22 C21 121.7(3) C22 C23 C24 120.6(3) C25 C23 C22 120.9(4) C25 C23 C24 118.5(3) O12 C24 C18 120.5(4) O12 C24 C23 121.6(4) C23 C24 C18 117.9(3) C23 C25 C26 120.2(4) C27 C26 C25 120.3(4) C26 C27 C28 121.6(4) O11 C28 C22 124.8(3) O11 C28 C27 116.8(3) C27 C28 C22 118.3(3) O5 C29 C30 116.9(3) O5 C29 C34 125.1(3) C30 C29 C34 117.9(3) C31 C30 C29 121.6(4) C30 C31 C32 120.6(4) C33 C32 C31 119.7(4) C32 C33 C34 120.9(4) C32 C33 C36 118.1(3) C34 C33 C36 121.0(3) C29 C34 C35 121.4(3) C33 C34 C29 119.3(3) C33 C34 C35 119.1(3) O6 C35 C34 119.1(3) O6 C35 C38 118.9(3) C38 C35 C34 122.0(3) O8 C36 C33 121.0(4) O8 C36 C37 121.2(4) C37 C36 C33 117.7(3) C38 C37 C36 120.2(3) C42 C37 C36 119.1(3) C42 C37 C38 120.7(4) C37 C38 C35 119.9(3) C37 C38 C39 118.4(3) C39 C38 C35 121.7(3) O7 C39 C38 124.6(3) O7 C39 C41 116.6(3) C41 C39 C38 118.7(3) C43 C41 C39 120.9(4) C37 C42 C43 120.5(4) C41 C43 C42 120.7(4) C1S N1S C2S 123.9(6) C1S N1S C3S 119.9(5) C2S N1S C3S 116.0(5) O1S C1S N1S 126.5(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe1 O1 1.902(3) Fe1 O2 2.128(3) Fe1 O5 1.894(3) Fe1 O6 2.121(3) Fe1 O9 1.895(3) Fe1 O10 2.118(3) Fe2 O2 2.109(3) Fe2 O3 1.898(3) Fe2 O6 2.121(3) Fe2 O7 1.892(3) Fe2 O10 2.111(3) Fe2 O11 1.891(3) O1 C11 1.308(5) O2 C7 1.272(5) O3 C6 1.316(5) O4 C8 1.230(5) O5 C29 1.312(4) O6 C35 1.277(4) O7 C39 1.311(4) O8 C36 1.221(5) O9 C20 1.314(5) O10 C21 1.280(4) O11 C28 1.311(5) O12 C24 1.226(5) C1 C2 1.360(6) C1 C6 1.417(5) C2 C3 1.400(7) C3 C4 1.374(6) C4 C5 1.417(6) C4 C8 1.486(6) C5 C6 1.427(5) C5 C7 1.440(5) C7 C10 1.440(5) C8 C9 1.485(6) C9 C10 1.422(5) C9 C14 1.380(6) C10 C11 1.423(5) C11 C12 1.418(5) C12 C13 1.370(6) C13 C14 1.393(6) C15 C16 1.374(6) C15 C17 1.404(6) C16 C20 1.414(5) C17 C18 1.378(5) C18 C19 1.425(5) C18 C24 1.488(5) C19 C20 1.418(5) C19 C21 1.446(5) C21 C22 1.440(5) C22 C23 1.421(5) C22 C28 1.428(5) C23 C24 1.484(6) C23 C25 1.377(5) C25 C26 1.396(6) C26 C27 1.375(6) C27 C28 1.408(5) C29 C30 1.413(5) C29 C34 1.429(5) C30 C31 1.370(6) C31 C32 1.406(6) C32 C33 1.378(5) C33 C34 1.416(5) C33 C36 1.491(5) C34 C35 1.449(5) C35 C38 1.434(5) C36 C37 1.487(5) C37 C38 1.426(5) C37 C42 1.373(5) C38 C39 1.432(5) C39 C41 1.414(5) C41 C43 1.372(5) C42 C43 1.394(6) O1S C1S 1.218(8) N1S C1S 1.353(8) N1S C2S 1.423(7) N1S C3S 1.476(7)