#------------------------------------------------------------------------------ #$Date: 2016-06-18 12:09:55 +0300 (Sat, 18 Jun 2016) $ #$Revision: 183793 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/52/7225211.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_7225211 loop_ _publ_author_name 'Han, Xue' 'Ke, Jie' 'Suleiman, Norhidayah' 'Levason, William' 'Pugh, David' 'Zhang, Wenjian' 'Reid, Gillian' 'Licence, Peter' 'George, Michael W.' _publ_section_title ; Phase behaviour and conductivity of supporting electrolytes in supercritical difluoromethane and 1,1-difluoroethane. ; _journal_issue 21 _journal_name_full 'Physical chemistry chemical physics : PCCP' _journal_page_first 14359 _journal_page_last 14369 _journal_paper_doi 10.1039/c6cp00466k _journal_volume 18 _journal_year 2016 _chemical_formula_moiety 'C16 H36 N, C2 F6 N O4 S2' _chemical_formula_sum 'C18 H36 F6 N2 O4 S2' _chemical_formula_weight 522.61 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2015-10-20 deposited with the CCDC. 2016-05-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.059(9) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.312(6) _cell_length_b 28.997(13) _cell_length_c 13.523(6) _cell_measurement_reflns_used 10858 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.2 _cell_measurement_theta_min 2.2 _cell_volume 5207(4) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(2) _diffrn_detector CCD _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device ; AFC12 (Right): Kappa 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support Mitegen _diffrn_radiation_monochromator Confocal _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_unetI/netI 0.1129 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 21991 _diffrn_reflns_point_group_measured_fraction_full 0.836 _diffrn_reflns_point_group_measured_fraction_max 0.821 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.370 _diffrn_reflns_theta_min 2.958 _diffrn_source 'Rotating Anode' _diffrn_source_current 55.0 _diffrn_source_power 2.5 _diffrn_source_voltage 45.0 _exptl_absorpt_coefficient_mu 0.272 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.764 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.333 _exptl_crystal_description block _exptl_crystal_F_000 2208 _exptl_crystal_size_max 0.070 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.984 _refine_diff_density_min -0.520 _refine_diff_density_rms 0.075 _refine_ls_abs_structure_details ; Flack x determined using 3195 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.11(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1212 _refine_ls_number_reflns 17489 _refine_ls_number_restraints 26 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.1276 _refine_ls_R_factor_gt 0.0947 _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^)+(0.0587P)^2^+7.6416P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1823 _refine_ls_wR_factor_ref 0.2122 _reflns_Friedel_coverage 0.632 _reflns_Friedel_fraction_full 0.674 _reflns_Friedel_fraction_max 0.649 _reflns_number_gt 12466 _reflns_number_total 17489 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6cp00466k2.cif _cod_data_source_block shelx _cod_depositor_comments 'Adding full bibliography for 7225209--7225211.cif.' _cod_database_code 7225211 _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 0.981 _shelx_estimated_absorpt_t_max 0.992 _shelxl_version_number 2013-4 _shelx_res_file ; TITL 2013dcp047 in P2(1) CELL 0.71073 13.3117 28.9966 13.5232 90.000 94.059 90.000 ZERR 8.00 0.0056 0.0125 0.0060 0.000 0.009 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O F S UNIT 144 288 16 32 48 16 MERG 2 OMIT 2 5 0 OMIT 3 7 2 OMIT 5 13 2 OMIT 4 10 2 OMIT -7 10 1 SHEL 7 0.80 EADP C8A C8B EADP F22A F22B F23A F23B F24A F24B EADP O5 O6 EADP C13A C13B EADP C15B C16A C16B C17A C18A C17B C18B C19A C20A ISOR 0.01 C12 C13A C13B DFIX 1.54 0.01 N5 C13A N5 C13B C13A C14A C13B C14B C14A C15A C14B C15B N5 C17B FMAP 2 PLAN 20 SIZE 0.030 0.060 0.070 ACTA BOND $H L.S. 8 TEMP -173.00 WGHT 0.058700 7.641600 FVAR 2.94399 0.57709 0.45082 C1 1 0.393870 0.263755 0.186575 11.00000 0.05273 0.05095 = 0.05904 0.02532 -0.00826 0.00587 C2 1 0.083521 0.270857 0.383585 11.00000 0.06355 0.03493 = 0.04461 -0.00356 0.00744 0.00883 C3 1 0.286219 0.514853 0.910788 11.00000 0.06337 0.10818 = 0.03917 0.00475 0.01271 -0.00138 C4 1 0.101701 0.512515 0.568275 11.00000 0.06942 0.04543 = 0.03466 0.00149 -0.00531 0.00832 C5 1 0.337447 0.055195 0.933126 11.00000 0.07453 0.04872 = 0.04200 0.00030 0.00311 -0.02511 C6 1 0.280974 0.023396 0.561220 11.00000 0.05601 0.03747 = 0.04066 -0.00726 -0.00506 -0.00253 C7 1 0.543322 0.278048 0.893931 11.00000 0.04544 0.06840 = 0.11765 -0.04292 0.01531 0.00119 PART 1 C8A 1 0.890302 0.276037 0.792161 21.00000 0.02946 0.04757 = 0.07815 -0.01553 0.00289 0.01103 PART 2 C8B 1 0.892422 0.283810 0.735547 -21.00000 0.02946 0.04757 = 0.07815 -0.01553 0.00289 0.01103 PART 0 C9 1 0.635724 -0.141798 0.443059 11.00000 0.06466 0.05529 = 0.06318 0.01300 0.01078 -0.00326 AFIX 23 H9A 2 0.648649 -0.167138 0.491354 11.00000 -1.20000 H9B 2 0.590171 -0.153820 0.387979 11.00000 -1.20000 AFIX 0 C10 1 0.732449 -0.128154 0.403294 11.00000 0.04972 0.09053 = 0.09131 0.03903 -0.00285 0.00546 AFIX 23 H10A 2 0.786316 -0.126739 0.457572 11.00000 -1.20000 H10B 2 0.725957 -0.097333 0.371998 11.00000 -1.20000 AFIX 0 C11 1 0.760203 -0.166510 0.321649 11.00000 0.07204 0.07304 = 0.06066 0.00401 0.01108 0.01160 AFIX 23 H11A 2 0.755239 -0.197855 0.349907 11.00000 -1.20000 H11B 2 0.712297 -0.164321 0.262412 11.00000 -1.20000 AFIX 0 C12 1 0.864663 -0.157983 0.293308 11.00000 0.10258 0.19221 = 0.07726 0.03319 0.01138 0.01790 AFIX 137 H12A 2 0.870636 -0.125982 0.271163 11.00000 -1.50000 H12B 2 0.879779 -0.178899 0.239408 11.00000 -1.50000 H12C 2 0.912326 -0.163455 0.350700 11.00000 -1.50000 AFIX 0 PART 1 C13A 1 0.476598 -0.117311 0.519112 21.00000 0.05519 0.07907 = 0.06895 0.00523 -0.01075 0.00260 AFIX 23 H13A 2 0.438500 -0.089734 0.537990 21.00000 -1.20000 H13B 2 0.440686 -0.130992 0.459554 21.00000 -1.20000 AFIX 0 C14A 1 0.479247 -0.152356 0.603955 21.00000 0.08830 0.08591 = 0.08419 0.01333 0.02003 -0.03523 AFIX 23 H14A 2 0.508263 -0.138213 0.666209 21.00000 -1.20000 H14B 2 0.520706 -0.179388 0.588335 21.00000 -1.20000 AFIX 0 C15A 1 0.369259 -0.167039 0.614837 21.00000 0.05604 0.08446 = 0.05184 0.02017 0.01706 -0.01763 AFIX 23 H15A 2 0.368605 -0.186999 0.674182 21.00000 -1.20000 H15B 2 0.330515 -0.138918 0.628762 21.00000 -1.20000 AFIX 0 C16A 1 0.312628 -0.192119 0.529881 21.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 137 H16A 2 0.302266 -0.171261 0.473053 21.00000 -1.50000 H16B 2 0.247203 -0.202385 0.550628 21.00000 -1.50000 H16C 2 0.351777 -0.218939 0.510998 21.00000 -1.50000 AFIX 0 C17A 1 0.651454 -0.079043 0.578403 31.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 23 H17A 2 0.674100 -0.104193 0.624217 31.00000 -1.20000 H17B 2 0.712158 -0.068303 0.546908 31.00000 -1.20000 AFIX 0 C18A 1 0.621549 -0.040361 0.642423 31.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 23 H18A 2 0.592927 -0.015878 0.597841 31.00000 -1.20000 H18B 2 0.565950 -0.051767 0.680750 31.00000 -1.20000 AFIX 0 C19A 1 0.747961 -0.049762 0.781733 31.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 137 H19A 2 0.715399 -0.049752 0.844498 31.00000 -1.50000 H19B 2 0.817420 -0.038759 0.793177 31.00000 -1.50000 H19C 2 0.748184 -0.081165 0.754962 31.00000 -1.50000 AFIX 0 C20A 1 0.692127 -0.019092 0.710380 31.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 23 H20A 2 0.656274 0.004188 0.748234 31.00000 -1.20000 H20B 2 0.741575 -0.002405 0.672331 31.00000 -1.20000 AFIX 0 PART 2 C13B 1 0.499463 -0.124841 0.552498 -21.00000 0.05519 0.07907 = 0.06895 0.00523 -0.01075 0.00260 AFIX 23 H13C 2 0.531370 -0.149696 0.593931 -21.00000 -1.20000 H13D 2 0.476009 -0.101170 0.598329 -21.00000 -1.20000 AFIX 0 C14B 1 0.406168 -0.145311 0.496035 -21.00000 0.07348 0.06304 = 0.08993 -0.00385 0.04663 -0.03200 AFIX 23 H14C 2 0.428692 -0.166257 0.444190 -21.00000 -1.20000 H14D 2 0.367894 -0.119902 0.462086 -21.00000 -1.20000 AFIX 0 C15B 1 0.334489 -0.172125 0.559408 -21.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 23 H15C 2 0.371564 -0.197009 0.596447 -21.00000 -1.20000 H15D 2 0.305561 -0.151186 0.607758 -21.00000 -1.20000 AFIX 0 C16B 1 0.252743 -0.192130 0.491662 -21.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 137 H16D 2 0.210489 -0.167239 0.462608 -21.00000 -1.50000 H16E 2 0.211493 -0.212912 0.529105 -21.00000 -1.50000 H16F 2 0.282465 -0.209402 0.438701 -21.00000 -1.50000 AFIX 0 C17B 1 0.656303 -0.094763 0.585284 -31.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 23 H17C 2 0.658549 -0.123217 0.625840 -31.00000 -1.20000 H17D 2 0.724560 -0.089807 0.562569 -31.00000 -1.20000 AFIX 0 C18B 1 0.633618 -0.058761 0.643910 -31.00000 0.08124 0.05655 = 0.05083 -0.00486 0.00150 -0.01906 AFIX 23 H18C 2 0.570781 -0.065836 0.675896 -31.00000 -1.20000 H18D 2 0.621168 -0.031048 0.602071 -31.00000 -1.20000 AFIX 0 C19B 1 0.718116 -0.047967 0.725200 -31.00000 0.08743 0.05651 = 0.01438 -0.01457 0.00476 -0.04468 AFIX 23 H19D 2 0.729978 -0.075506 0.767703 -31.00000 -1.20000 H19E 2 0.781207 -0.041227 0.693362 -31.00000 -1.20000 AFIX 0 C20B 1 0.692383 -0.007030 0.789903 -31.00000 0.06309 0.04106 = 0.11491 0.00387 0.01712 0.01310 AFIX 137 H20C 2 0.695885 0.021548 0.751611 -31.00000 -1.50000 H20D 2 0.740593 -0.005526 0.848038 -31.00000 -1.50000 H20E 2 0.624163 -0.010853 0.811562 -31.00000 -1.50000 AFIX 0 PART 0 C21 1 0.553732 -0.063119 0.426399 11.00000 0.08305 0.05754 = 0.06266 -0.01805 -0.01319 0.00028 AFIX 23 H21A 2 0.614274 -0.043874 0.419538 11.00000 -1.20000 H21B 2 0.504169 -0.043928 0.458970 11.00000 -1.20000 AFIX 0 C22 1 0.509893 -0.075083 0.324487 11.00000 0.04374 0.07212 = 0.05900 -0.01338 -0.00321 0.00610 AFIX 23 H22A 2 0.454337 -0.097495 0.329230 11.00000 -1.20000 H22B 2 0.562204 -0.089565 0.286216 11.00000 -1.20000 AFIX 0 C23 1 0.469965 -0.031474 0.270993 11.00000 0.09322 0.05568 = 0.05686 -0.01161 0.00061 -0.00228 AFIX 23 H23A 2 0.523862 -0.007895 0.273177 11.00000 -1.20000 H23B 2 0.413166 -0.018888 0.306032 11.00000 -1.20000 AFIX 0 C24 1 0.433965 -0.041214 0.161644 11.00000 0.06696 0.07543 = 0.05998 0.01246 -0.01248 0.00909 AFIX 137 H24A 2 0.491918 -0.049448 0.124429 11.00000 -1.50000 H24B 2 0.401489 -0.013581 0.132472 11.00000 -1.50000 H24C 2 0.385694 -0.066779 0.158799 11.00000 -1.50000 AFIX 0 C25 1 -0.110779 0.438019 -0.011262 11.00000 0.02863 0.01707 = 0.03438 0.00101 0.00622 0.00179 AFIX 23 H25A 2 -0.166453 0.459651 -0.000326 11.00000 -1.20000 H25B 2 -0.047165 0.455746 -0.003224 11.00000 -1.20000 AFIX 0 C26 1 -0.123712 0.420936 -0.117480 11.00000 0.02956 0.05251 = 0.03296 0.00051 0.00588 -0.00436 AFIX 23 H26A 2 -0.062622 0.403822 -0.133590 11.00000 -1.20000 H26B 2 -0.181582 0.399456 -0.124538 11.00000 -1.20000 AFIX 0 C27 1 -0.141247 0.460395 -0.189001 11.00000 0.03987 0.05137 = 0.03362 0.00506 0.00989 0.00123 AFIX 23 H27A 2 -0.082830 0.481579 -0.182495 11.00000 -1.20000 H27B 2 -0.201577 0.477823 -0.171904 11.00000 -1.20000 AFIX 0 C28 1 -0.156162 0.443831 -0.295711 11.00000 0.08614 0.07002 = 0.03797 0.00848 0.01164 0.00639 AFIX 137 H28A 2 -0.098008 0.425288 -0.311911 11.00000 -1.50000 H28B 2 -0.162727 0.470505 -0.340200 11.00000 -1.50000 H28C 2 -0.217362 0.425026 -0.303797 11.00000 -1.50000 AFIX 0 C29 1 -0.209756 0.377307 0.069897 11.00000 0.03823 0.02828 = 0.02778 -0.00340 0.00285 -0.00536 AFIX 23 H29A 2 -0.205682 0.354220 0.123966 11.00000 -1.20000 H29B 2 -0.221627 0.360296 0.006674 11.00000 -1.20000 AFIX 0 C30 1 -0.300670 0.407999 0.082971 11.00000 0.03307 0.03733 = 0.03070 -0.00914 -0.00354 -0.00224 AFIX 23 H30A 2 -0.284035 0.430132 0.137425 11.00000 -1.20000 H30B 2 -0.315991 0.425929 0.021448 11.00000 -1.20000 AFIX 0 C31 1 -0.392510 0.380773 0.106072 11.00000 0.03020 0.04782 = 0.06783 -0.01313 0.01790 -0.00627 AFIX 23 H31A 2 -0.406803 0.357733 0.052906 11.00000 -1.20000 H31B 2 -0.377357 0.363732 0.168794 11.00000 -1.20000 AFIX 0 C32 1 -0.485071 0.409375 0.115777 11.00000 0.02332 0.05813 = 0.06274 -0.01634 0.00733 -0.00124 AFIX 137 H32A 2 -0.471682 0.432541 0.167812 11.00000 -1.50000 H32B 2 -0.540583 0.389443 0.133217 11.00000 -1.50000 H32C 2 -0.503472 0.424843 0.052648 11.00000 -1.50000 AFIX 0 C33 1 -0.030650 0.364744 0.050205 11.00000 0.03926 0.02310 = 0.02940 -0.00143 0.00697 0.00576 AFIX 23 H33A 2 -0.031021 0.341485 0.103770 11.00000 -1.20000 H33B 2 -0.051911 0.348951 -0.012732 11.00000 -1.20000 AFIX 0 C34 1 0.076708 0.381405 0.043862 11.00000 0.03553 0.03706 = 0.03848 -0.00365 0.00939 0.00730 AFIX 23 H34A 2 0.105676 0.389505 0.111063 11.00000 -1.20000 H34B 2 0.076597 0.409561 0.002447 11.00000 -1.20000 AFIX 0 C35 1 0.142592 0.344412 -0.000880 11.00000 0.04232 0.04152 = 0.03458 0.00296 0.01322 0.01365 AFIX 23 H35A 2 0.143196 0.316544 0.041450 11.00000 -1.20000 H35B 2 0.112087 0.335815 -0.067211 11.00000 -1.20000 AFIX 0 C36 1 0.248906 0.359690 -0.010704 11.00000 0.04632 0.06172 = 0.07222 0.01856 0.02256 0.02611 AFIX 137 H36A 2 0.249347 0.385937 -0.056325 11.00000 -1.50000 H36B 2 0.287653 0.334214 -0.036643 11.00000 -1.50000 H36C 2 0.279281 0.368915 0.054427 11.00000 -1.50000 AFIX 0 C37 1 -0.082230 0.425735 0.167783 11.00000 0.02843 0.03126 = 0.02553 -0.00250 0.00259 0.00190 AFIX 23 H37A 2 -0.011161 0.435896 0.168844 11.00000 -1.20000 H37B 2 -0.124371 0.453797 0.170010 11.00000 -1.20000 AFIX 0 C38 1 -0.095363 0.397924 0.261350 11.00000 0.03811 0.02691 = 0.03716 0.00233 0.00658 0.00733 AFIX 23 H38A 2 -0.063897 0.367213 0.255265 11.00000 -1.20000 H38B 2 -0.168025 0.393313 0.269378 11.00000 -1.20000 AFIX 0 C39 1 -0.047172 0.422647 0.352270 11.00000 0.04597 0.04716 = 0.03079 -0.00406 0.00789 0.00848 AFIX 23 H39A 2 0.026939 0.422434 0.349450 11.00000 -1.20000 H39B 2 -0.069717 0.455188 0.351483 11.00000 -1.20000 AFIX 0 C40 1 -0.074056 0.400410 0.446614 11.00000 0.07676 0.05517 = 0.03223 0.00036 0.00523 -0.01191 AFIX 137 H40A 2 -0.147025 0.402285 0.451628 11.00000 -1.50000 H40B 2 -0.039454 0.416392 0.503090 11.00000 -1.50000 H40C 2 -0.053305 0.367980 0.446953 11.00000 -1.50000 AFIX 0 C41 1 0.016122 0.098915 1.030529 11.00000 0.04214 0.02419 = 0.02895 -0.00460 0.00129 0.00277 AFIX 23 H41A 2 0.088232 0.090598 1.030259 11.00000 -1.20000 H41B 2 -0.016906 0.074915 1.068966 11.00000 -1.20000 AFIX 0 C42 1 -0.029568 0.097207 0.924062 11.00000 0.03253 0.02549 = 0.03907 -0.00849 -0.00025 0.00198 AFIX 23 H42A 2 -0.100253 0.107997 0.921796 11.00000 -1.20000 H42B 2 0.008301 0.118090 0.882295 11.00000 -1.20000 AFIX 0 C43 1 -0.026369 0.048533 0.883410 11.00000 0.04865 0.02660 = 0.03411 0.00023 0.00231 0.00235 AFIX 23 H43A 2 -0.071987 0.028663 0.919445 11.00000 -1.20000 H43B 2 0.042793 0.036176 0.894972 11.00000 -1.20000 AFIX 0 C44 1 -0.057780 0.046794 0.772323 11.00000 0.04249 0.03521 = 0.04279 -0.00407 -0.00100 -0.00315 AFIX 137 H44A 2 -0.124709 0.060599 0.760138 11.00000 -1.50000 H44B 2 -0.059691 0.014637 0.749964 11.00000 -1.50000 H44C 2 -0.009040 0.064031 0.735780 11.00000 -1.50000 AFIX 0 C45 1 -0.099726 0.152242 1.110442 11.00000 0.03109 0.03554 = 0.04803 -0.00218 0.00793 0.00438 AFIX 23 H45A 2 -0.142862 0.152065 1.047726 11.00000 -1.20000 H45B 2 -0.119867 0.125547 1.150170 11.00000 -1.20000 AFIX 0 C46 1 -0.121767 0.195733 1.166333 11.00000 0.05223 0.04763 = 0.04668 -0.01534 0.00988 0.00736 AFIX 23 H46A 2 -0.109151 0.223030 1.125022 11.00000 -1.20000 H46B 2 -0.076845 0.197606 1.227752 11.00000 -1.20000 AFIX 0 C47 1 -0.231449 0.195368 1.192264 11.00000 0.04998 0.05967 = 0.05991 -0.01889 -0.00676 0.01699 AFIX 23 H47A 2 -0.275176 0.192058 1.130348 11.00000 -1.20000 H47B 2 -0.242576 0.168078 1.234100 11.00000 -1.20000 AFIX 0 C48 1 -0.262892 0.238040 1.246173 11.00000 0.05426 0.07665 = 0.07795 -0.04012 0.00360 0.01689 AFIX 137 H48A 2 -0.220229 0.241616 1.307781 11.00000 -1.50000 H48B 2 -0.333398 0.235051 1.261703 11.00000 -1.50000 H48C 2 -0.255452 0.265143 1.204018 11.00000 -1.50000 AFIX 0 C49 1 0.081592 0.145193 1.177387 11.00000 0.04469 0.04054 = 0.02152 -0.00491 0.00798 0.00119 AFIX 23 H49A 2 0.149480 0.137247 1.157102 11.00000 -1.20000 H49B 2 0.085034 0.176855 1.204809 11.00000 -1.20000 AFIX 0 C50 1 0.055312 0.112270 1.259135 11.00000 0.02720 0.05807 = 0.03006 -0.00827 0.00158 -0.01165 AFIX 23 H50A 2 -0.005621 0.123513 1.289511 11.00000 -1.20000 H50B 2 0.040088 0.081446 1.230367 11.00000 -1.20000 AFIX 0 C51 1 0.140928 0.108325 1.337876 11.00000 0.04195 0.05021 = 0.02494 0.00268 0.00198 -0.00884 AFIX 23 H51A 2 0.116787 0.091264 1.395010 11.00000 -1.20000 H51B 2 0.159954 0.139712 1.361132 11.00000 -1.20000 AFIX 0 C52 1 0.234377 0.084317 1.304843 11.00000 0.05489 0.07445 = 0.06287 0.02215 0.01060 0.01098 AFIX 137 H52A 2 0.219616 0.051600 1.292850 11.00000 -1.50000 H52B 2 0.289223 0.087261 1.356744 11.00000 -1.50000 H52C 2 0.254542 0.098611 1.243636 11.00000 -1.50000 AFIX 0 C53 1 0.042818 0.184555 1.018471 11.00000 0.05623 0.03141 = 0.03763 0.00050 0.00039 -0.00138 AFIX 23 H53A 2 -0.003142 0.185256 0.957644 11.00000 -1.20000 H53B 2 0.034572 0.214127 1.053578 11.00000 -1.20000 AFIX 0 C54 1 0.149019 0.182083 0.988003 11.00000 0.05293 0.03521 = 0.03831 -0.00111 0.01069 -0.00739 AFIX 23 H54A 2 0.163162 0.150412 0.965436 11.00000 -1.20000 H54B 2 0.196340 0.189069 1.045853 11.00000 -1.20000 AFIX 0 C55 1 0.165770 0.216009 0.905109 11.00000 0.10559 0.02863 = 0.03101 -0.00533 0.01434 -0.00278 AFIX 23 H55A 2 0.145018 0.247180 0.925498 11.00000 -1.20000 H55B 2 0.122706 0.207176 0.845428 11.00000 -1.20000 AFIX 0 C56 1 0.275631 0.217597 0.878945 11.00000 0.11265 0.06155 = 0.03771 -0.00617 0.02956 -0.03117 AFIX 137 H56A 2 0.319357 0.222830 0.939283 11.00000 -1.50000 H56B 2 0.284484 0.242744 0.831932 11.00000 -1.50000 H56C 2 0.293445 0.188234 0.848855 11.00000 -1.50000 AFIX 0 C57 1 0.691634 0.172560 0.569126 11.00000 0.07048 0.06175 = 0.02017 -0.01236 0.01128 -0.03869 AFIX 23 H57A 2 0.691160 0.188178 0.503996 11.00000 -1.20000 H57B 2 0.698021 0.196786 0.620774 11.00000 -1.20000 AFIX 0 C58 1 0.783035 0.142558 0.580506 11.00000 0.04214 0.08630 = 0.04091 -0.00698 0.00798 -0.01793 AFIX 23 H58A 2 0.770047 0.112841 0.545885 11.00000 -1.20000 H58B 2 0.800626 0.136136 0.651527 11.00000 -1.20000 AFIX 0 C59 1 0.872890 0.169129 0.533683 11.00000 0.04826 0.07175 = 0.11135 -0.04339 0.01553 -0.02123 AFIX 23 H59A 2 0.861275 0.169481 0.460563 11.00000 -1.20000 H59B 2 0.874828 0.201465 0.557231 11.00000 -1.20000 AFIX 0 C60 1 0.968626 0.146974 0.561319 11.00000 0.10828 0.11166 = 0.11036 0.01725 -0.01673 -0.04520 AFIX 137 H60A 2 0.987378 0.152702 0.631631 11.00000 -1.50000 H60B 2 1.020589 0.159580 0.521147 11.00000 -1.50000 H60C 2 0.962515 0.113691 0.549828 11.00000 -1.50000 AFIX 0 C61 1 0.566763 0.115997 0.488357 11.00000 0.04399 0.03833 = 0.02666 -0.00446 0.00291 -0.00911 AFIX 23 H61A 2 0.620705 0.092453 0.489801 11.00000 -1.20000 H61B 2 0.502934 0.099691 0.498366 11.00000 -1.20000 AFIX 0 C62 1 0.557957 0.137359 0.385732 11.00000 0.06243 0.05662 = 0.02552 -0.00779 0.00214 -0.00487 AFIX 23 H62A 2 0.624135 0.149980 0.370225 11.00000 -1.20000 H62B 2 0.509175 0.163160 0.384472 11.00000 -1.20000 AFIX 0 C63 1 0.523380 0.101930 0.307602 11.00000 0.04389 0.06153 = 0.03637 -0.01768 0.00696 -0.00451 AFIX 23 H63A 2 0.575945 0.077859 0.305646 11.00000 -1.20000 H63B 2 0.461627 0.086875 0.328614 11.00000 -1.20000 AFIX 0 C64 1 0.501558 0.120528 0.203408 11.00000 0.08812 0.07312 = 0.03395 -0.01191 -0.00015 0.01229 AFIX 137 H64A 2 0.444762 0.142061 0.202621 11.00000 -1.50000 H64B 2 0.484654 0.094914 0.157961 11.00000 -1.50000 H64C 2 0.561163 0.136622 0.182350 11.00000 -1.50000 AFIX 0 C65 1 0.589808 0.118077 0.668509 11.00000 0.04534 0.02959 = 0.02842 0.00504 0.00849 -0.00694 AFIX 23 H65A 2 0.648176 0.096905 0.668844 11.00000 -1.20000 H65B 2 0.527996 0.098987 0.664655 11.00000 -1.20000 AFIX 0 C66 1 0.595532 0.144905 0.766034 11.00000 0.06014 0.03891 = 0.02531 0.00324 -0.00158 -0.00544 AFIX 23 H66A 2 0.530203 0.160252 0.774198 11.00000 -1.20000 H66B 2 0.647974 0.169054 0.764533 11.00000 -1.20000 AFIX 0 C67 1 0.620774 0.112292 0.854307 11.00000 0.06880 0.06182 = 0.03660 0.00932 0.00108 0.00024 AFIX 23 H67A 2 0.574040 0.085695 0.849923 11.00000 -1.20000 H67B 2 0.690080 0.100331 0.850733 11.00000 -1.20000 AFIX 0 C68 1 0.612643 0.136514 0.952733 11.00000 0.10219 0.08831 = 0.03676 0.00322 -0.00252 -0.01092 AFIX 137 H68A 2 0.655593 0.163999 0.955555 11.00000 -1.50000 H68B 2 0.634522 0.115563 1.006908 11.00000 -1.50000 H68C 2 0.542559 0.145643 0.959379 11.00000 -1.50000 AFIX 0 C69 1 0.509916 0.185422 0.578604 11.00000 0.05667 0.03356 = 0.03253 0.00319 0.00860 -0.00537 AFIX 23 H69A 2 0.525642 0.204358 0.638626 11.00000 -1.20000 H69B 2 0.516286 0.205732 0.520534 11.00000 -1.20000 AFIX 0 C70 1 0.403114 0.170664 0.578571 11.00000 0.06210 0.03553 = 0.03407 0.00703 0.01753 0.00371 AFIX 23 H70A 2 0.397900 0.145592 0.627635 11.00000 -1.20000 H70B 2 0.381480 0.158056 0.512432 11.00000 -1.20000 AFIX 0 C71 1 0.332575 0.209256 0.602836 11.00000 0.07111 0.05353 = 0.03846 0.01349 0.01308 0.00813 AFIX 23 H71A 2 0.333209 0.233113 0.550515 11.00000 -1.20000 H71B 2 0.357485 0.223658 0.666276 11.00000 -1.20000 AFIX 0 C72 1 0.224340 0.192963 0.611293 11.00000 0.07524 0.06508 = 0.03219 -0.00089 0.00285 0.02288 AFIX 137 H72A 2 0.200693 0.176805 0.550383 11.00000 -1.50000 H72B 2 0.180975 0.219656 0.621031 11.00000 -1.50000 H72C 2 0.221944 0.171982 0.667890 11.00000 -1.50000 AFIX 0 N1 3 0.268641 0.288327 0.324731 11.00000 0.05355 0.05094 = 0.04567 -0.00452 -0.00336 0.01061 N2 3 0.157278 0.531098 0.762305 11.00000 0.06941 0.06636 = 0.07975 0.01869 0.01081 0.00401 N3 3 0.265849 0.022409 0.759764 11.00000 0.04543 0.03333 = 0.03637 -0.00705 0.00630 -0.01379 N4 3 0.699556 0.257818 0.784867 11.00000 0.03149 0.03470 = 0.08477 -0.02830 -0.02048 0.00584 N5 3 0.582770 -0.102519 0.493655 11.00000 0.03899 0.06907 = 0.04405 0.00071 -0.00027 -0.00296 N6 3 -0.108670 0.401298 0.069333 11.00000 0.03341 0.02057 = 0.03190 -0.00620 0.00187 0.00785 N7 3 0.008497 0.145111 1.085569 11.00000 0.03871 0.03655 = 0.03195 0.00695 0.00335 0.00869 N8 3 0.588972 0.148360 0.576048 11.00000 0.05383 0.02841 = 0.01886 -0.00959 0.00748 -0.01040 O1 4 0.285609 0.203448 0.272277 11.00000 0.06106 0.04035 = 0.10011 0.01692 0.02669 -0.00218 O2 4 0.420167 0.244140 0.370563 11.00000 0.05656 0.13684 = 0.07223 0.05074 -0.01238 0.00753 O3 4 0.133526 0.342377 0.284591 11.00000 0.06949 0.03925 = 0.06414 0.00395 0.00241 0.00844 O4 4 0.119856 0.267221 0.199674 11.00000 0.04453 0.05175 = 0.04644 -0.00422 -0.00692 0.00201 O5 4 0.244751 0.454058 0.783745 11.00000 0.07757 0.09259 = 0.07839 0.01584 -0.00234 -0.00570 O6 4 0.111721 0.474601 0.885029 11.00000 0.07757 0.09259 = 0.07839 0.01584 -0.00234 -0.00570 O7 4 0.288730 0.522057 0.627150 11.00000 0.05266 0.07034 = 0.15563 0.00212 0.03036 0.00561 O8 4 0.182388 0.587546 0.639181 11.00000 0.06195 0.05732 = 0.07138 -0.01878 0.00955 -0.00407 O9 4 0.361452 0.100572 0.774115 11.00000 0.05040 0.04341 = 0.03681 0.00379 0.00501 -0.01929 O10 4 0.189002 0.091833 0.829213 11.00000 0.06216 0.05383 = 0.04381 -0.01244 0.00681 0.00978 O11 4 0.319513 -0.046214 0.674978 11.00000 0.08155 0.03014 = 0.05800 0.00365 0.00823 0.00781 O12 4 0.438715 0.017583 0.684845 11.00000 0.04810 0.05628 = 0.06976 -0.00104 0.00136 0.00782 O13 4 0.559835 0.303319 0.710205 11.00000 0.06624 0.08265 = 0.08244 -0.01731 -0.03475 0.02273 O14 4 0.670715 0.341430 0.844435 11.00000 0.05297 0.02753 = 0.08708 -0.01182 -0.01328 0.01144 PART 1 O15A 4 0.826321 0.201380 0.863677 21.00000 0.04269 0.04362 = 0.05580 0.00266 -0.01204 0.01122 O16A 4 0.806409 0.274241 0.953324 21.00000 0.03979 0.03395 = 0.05103 -0.02378 -0.00100 -0.00330 PART 2 O15B 4 0.839309 0.205542 0.815339 -21.00000 0.05302 0.04526 = 0.04829 0.00548 -0.00910 0.01736 O16B 4 0.840411 0.277117 0.917589 -21.00000 0.03194 0.06603 = 0.06629 -0.03646 -0.00514 0.00186 PART 0 F1 5 0.325192 0.270411 0.111169 11.00000 0.05997 0.08367 = 0.04861 0.00407 0.01051 0.01255 F2 5 0.443174 0.303142 0.198301 11.00000 0.09592 0.08164 = 0.08277 0.02511 -0.00060 -0.03525 F3 5 0.459918 0.233715 0.158338 11.00000 0.08014 0.08735 = 0.11046 0.04595 0.04748 0.03897 F4 5 0.110695 0.290555 0.470819 11.00000 0.09572 0.08753 = 0.03474 -0.01357 0.01349 -0.01088 F5 5 0.097645 0.225736 0.394438 11.00000 0.08642 0.05314 = 0.06403 0.01858 0.01451 0.01295 F6 5 -0.014627 0.278063 0.365476 11.00000 0.05537 0.06326 = 0.06488 0.01013 0.01499 -0.00201 F7 5 0.322688 0.486413 0.979611 11.00000 0.11648 0.09705 = 0.08282 0.03217 -0.03360 -0.01959 F8 5 0.357170 0.535543 0.869370 11.00000 0.06193 0.09941 = 0.06034 -0.02002 0.01394 -0.02219 F9 5 0.242036 0.548495 0.968814 11.00000 0.09048 0.10276 = 0.06241 -0.02063 0.01765 0.00434 F10 5 0.107014 0.467831 0.575177 11.00000 0.09635 0.05903 = 0.17981 -0.03258 -0.00059 -0.00969 F11 5 0.126231 0.521996 0.474066 11.00000 0.17035 0.14668 = 0.05755 -0.01278 -0.02488 -0.01098 F12 5 0.012214 0.524835 0.584199 11.00000 0.03486 0.10264 = 0.14739 -0.05157 -0.03343 0.02020 F13 5 0.355171 0.093163 0.989757 11.00000 0.10517 0.05325 = 0.04674 -0.01098 -0.00699 -0.02598 F14 5 0.270484 0.029989 0.983221 11.00000 0.08442 0.06228 = 0.04260 0.00990 0.01278 -0.03046 F15 5 0.421594 0.031263 0.932956 11.00000 0.05671 0.06052 = 0.05967 0.01968 -0.00503 -0.00400 F16 5 0.186805 0.011424 0.543991 11.00000 0.06525 0.05631 = 0.05528 0.01035 -0.02677 -0.02028 F17 5 0.284795 0.069828 0.559079 11.00000 0.08328 0.03347 = 0.04246 0.00698 -0.00596 -0.01018 F18 5 0.332415 0.007738 0.488488 11.00000 0.10971 0.07036 = 0.03305 -0.00549 0.02297 0.01663 F19 5 0.498838 0.239346 0.860035 11.00000 0.08804 0.07801 = 0.13862 -0.05219 0.03209 -0.01773 F20 5 0.596081 0.268773 0.977056 11.00000 0.10382 0.08783 = 0.08393 -0.02219 0.01081 0.00253 F21 5 0.474276 0.309273 0.909188 11.00000 0.05307 0.08696 = 0.15280 -0.07064 0.02370 0.00404 PART 1 F22A 5 0.980149 0.274731 0.846312 21.00000 0.04137 0.06953 = 0.14956 -0.03099 0.01283 0.00378 F23A 5 0.883801 0.321245 0.759401 21.00000 0.04137 0.06953 = 0.14956 -0.03099 0.01283 0.00378 F24A 5 0.906020 0.254609 0.703997 21.00000 0.04137 0.06953 = 0.14956 -0.03099 0.01283 0.00378 PART 2 F22B 5 0.988356 0.272129 0.761474 -21.00000 0.04137 0.06953 = 0.14956 -0.03099 0.01283 0.00378 F23B 5 0.859820 0.323858 0.752828 -21.00000 0.04137 0.06953 = 0.14956 -0.03099 0.01283 0.00378 F24B 5 0.869121 0.267536 0.650653 -21.00000 0.04137 0.06953 = 0.14956 -0.03099 0.01283 0.00378 PART 0 S1 6 0.335326 0.245916 0.298751 11.00000 0.04787 0.04875 = 0.05221 0.01666 -0.00233 0.00409 S2 6 0.154058 0.294189 0.283707 11.00000 0.05573 0.03933 = 0.03664 0.00105 0.00328 0.00997 S3 6 0.186527 0.491145 0.827140 11.00000 0.05688 0.04677 = 0.04587 0.00631 0.01251 -0.00658 S4 6 0.197770 0.539678 0.650543 11.00000 0.03086 0.06410 = 0.05143 0.02115 0.00069 -0.00322 S5 6 0.284375 0.071229 0.811518 11.00000 0.04117 0.03904 = 0.03248 -0.00435 0.00400 -0.00750 S6 6 0.336745 0.002113 0.680658 11.00000 0.04049 0.03950 = 0.03899 0.00101 0.00224 0.00559 S7 6 0.626267 0.299753 0.799694 11.00000 0.04023 0.05028 = 0.07183 -0.02134 -0.01557 0.01782 PART 1 S8A 6 0.797285 0.249089 0.862402 21.00000 0.02747 0.02728 = 0.06057 0.00140 -0.00037 -0.00007 PART 2 S8B 6 0.814257 0.254657 0.823667 -21.00000 0.03788 0.03608 = 0.06738 -0.00469 -0.00186 0.00661 HKLF 4 REM 2013dcp047 in P2(1) REM R1 = 0.0947 for 12466 Fo > 4sig(Fo) and 0.1276 for all 17489 data REM 1212 parameters refined using 26 restraints END WGHT 0.0589 7.6056 REM Highest difference peak 0.984, deepest hole -0.520, 1-sigma level 0.075 Q1 1 0.2080 0.4910 0.7113 11.00000 0.05 0.98 Q2 1 0.3394 0.4554 0.8870 11.00000 0.05 0.85 Q3 1 0.0574 0.5487 0.5014 11.00000 0.05 0.64 Q4 1 0.2785 0.5237 0.5464 11.00000 0.05 0.64 Q5 1 0.0923 0.5302 0.8444 11.00000 0.05 0.61 Q6 1 0.1316 0.4465 0.8414 11.00000 0.05 0.55 Q7 1 0.0986 0.2729 0.2740 11.00000 0.05 0.49 Q8 1 0.1399 0.5439 0.8634 11.00000 0.05 0.47 Q9 1 0.2976 0.5321 0.6417 11.00000 0.05 0.43 Q10 1 0.3445 0.2322 0.1385 11.00000 0.05 0.43 Q11 1 0.8991 0.1744 0.4625 11.00000 0.05 0.38 Q12 1 0.0185 0.5237 0.6587 11.00000 0.05 0.37 Q13 1 0.3451 0.0594 0.7239 11.00000 0.05 0.35 Q14 1 0.2385 0.0177 0.8636 11.00000 0.05 0.35 Q15 1 0.1224 0.4849 0.9131 11.00000 0.05 0.35 Q16 1 0.4057 -0.1266 0.5719 11.00000 0.05 0.34 Q17 1 0.6573 -0.1355 0.3258 11.00000 0.05 0.34 Q18 1 0.0374 0.2652 0.1919 11.00000 0.05 0.33 Q19 1 0.2559 0.5068 0.9963 11.00000 0.05 0.33 Q20 1 0.0738 0.4750 0.5030 11.00000 0.05 0.33 ; _shelx_res_checksum 24753 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 C1 C 0.3939(9) 0.2638(4) 0.1866(9) 0.055(3) Uani 1 1 d . . . . . C2 C 0.0835(10) 0.2709(4) 0.3836(9) 0.048(3) Uani 1 1 d . . . . . C3 C 0.2862(11) 0.5149(6) 0.9108(9) 0.070(4) Uani 1 1 d . . . . . C4 C 0.1017(10) 0.5125(4) 0.5683(8) 0.050(3) Uani 1 1 d . . . . . C5 C 0.3374(10) 0.0552(4) 0.9331(9) 0.055(3) Uani 1 1 d . . . . . C6 C 0.2810(9) 0.0234(4) 0.5612(8) 0.045(3) Uani 1 1 d . . . . . C7 C 0.5433(10) 0.2780(5) 0.8939(14) 0.077(5) Uani 1 1 d . . . . . C8A C 0.8903(19) 0.2760(10) 0.792(2) 0.052(6) Uani 0.577(9) 1 d . . P A 1 C8B C 0.892(3) 0.2838(14) 0.736(3) 0.052(6) Uani 0.423(9) 1 d . . P A 2 C9 C 0.6357(10) -0.1418(5) 0.4431(10) 0.061(3) Uani 1 1 d . . . . . H9A H 0.6486 -0.1671 0.4914 0.073 Uiso 1 1 calc R U . . . H9B H 0.5902 -0.1538 0.3880 0.073 Uiso 1 1 calc R U . . . C10 C 0.7324(10) -0.1282(5) 0.4033(12) 0.078(5) Uani 1 1 d . . . . . H10A H 0.7863 -0.1267 0.4576 0.093 Uiso 1 1 calc R U . . . H10B H 0.7260 -0.0973 0.3720 0.093 Uiso 1 1 calc R U . . . C11 C 0.7602(11) -0.1665(5) 0.3216(11) 0.068(4) Uani 1 1 d . . . . . H11A H 0.7552 -0.1979 0.3499 0.082 Uiso 1 1 calc R U . . . H11B H 0.7123 -0.1643 0.2624 0.082 Uiso 1 1 calc R U . . . C12 C 0.8647(14) -0.1580(8) 0.2933(13) 0.124(7) Uani 1 1 d . U . . . H12A H 0.8706 -0.1260 0.2712 0.186 Uiso 1 1 calc R U . . . H12B H 0.8798 -0.1789 0.2394 0.186 Uiso 1 1 calc R U . . . H12C H 0.9123 -0.1635 0.3507 0.186 Uiso 1 1 calc R U . . . C13A C 0.4766(12) -0.1173(10) 0.5191(19) 0.068(6) Uani 0.577(9) 1 d D U P A 1 H13A H 0.4385 -0.0897 0.5380 0.082 Uiso 0.577(9) 1 calc R U P A 1 H13B H 0.4407 -0.1310 0.4596 0.082 Uiso 0.577(9) 1 calc R U P A 1 C14A C 0.4792(16) -0.1524(9) 0.6040(19) 0.085(9) Uani 0.577(9) 1 d D . P A 1 H14A H 0.5083 -0.1382 0.6662 0.103 Uiso 0.577(9) 1 calc R U P A 1 H14B H 0.5207 -0.1794 0.5883 0.103 Uiso 0.577(9) 1 calc R U P A 1 C15A C 0.3693(15) -0.1670(9) 0.6148(18) 0.063(7) Uani 0.577(9) 1 d D . P A 1 H15A H 0.3686 -0.1870 0.6742 0.076 Uiso 0.577(9) 1 calc R U P A 1 H15B H 0.3305 -0.1389 0.6288 0.076 Uiso 0.577(9) 1 calc R U P A 1 C16A C 0.313(2) -0.1921(9) 0.5299(18) 0.063(3) Uani 0.577(9) 1 d . . P A 1 H16A H 0.3023 -0.1713 0.4731 0.095 Uiso 0.577(9) 1 calc R U P A 1 H16B H 0.2472 -0.2024 0.5506 0.095 Uiso 0.577(9) 1 calc R U P A 1 H16C H 0.3518 -0.2189 0.5110 0.095 Uiso 0.577(9) 1 calc R U P A 1 C17A C 0.651(3) -0.0790(13) 0.578(3) 0.063(3) Uani 0.45(2) 1 d . . P A 1 H17A H 0.6741 -0.1042 0.6242 0.076 Uiso 0.45(2) 1 calc R U P A 1 H17B H 0.7122 -0.0683 0.5469 0.076 Uiso 0.45(2) 1 calc R U P A 1 C18A C 0.622(3) -0.0404(13) 0.642(3) 0.063(3) Uani 0.45(2) 1 d . . P A 1 H18A H 0.5929 -0.0159 0.5978 0.076 Uiso 0.45(2) 1 calc R U P A 1 H18B H 0.5659 -0.0518 0.6808 0.076 Uiso 0.45(2) 1 calc R U P A 1 C19A C 0.748(3) -0.0498(11) 0.782(3) 0.063(3) Uani 0.45(2) 1 d . . P A 1 H19A H 0.7154 -0.0498 0.8445 0.095 Uiso 0.45(2) 1 calc R U P A 1 H19B H 0.8174 -0.0388 0.7932 0.095 Uiso 0.45(2) 1 calc R U P A 1 H19C H 0.7482 -0.0812 0.7550 0.095 Uiso 0.45(2) 1 calc R U P A 1 C20A C 0.692(3) -0.0191(13) 0.710(3) 0.063(3) Uani 0.45(2) 1 d . . P A 1 H20A H 0.6563 0.0042 0.7482 0.076 Uiso 0.45(2) 1 calc R U P A 1 H20B H 0.7416 -0.0024 0.6723 0.076 Uiso 0.45(2) 1 calc R U P A 1 C13B C 0.499(2) -0.1248(15) 0.552(2) 0.068(6) Uani 0.423(9) 1 d D U P A 2 H13C H 0.5314 -0.1497 0.5939 0.082 Uiso 0.423(9) 1 calc R U P A 2 H13D H 0.4760 -0.1012 0.5983 0.082 Uiso 0.423(9) 1 calc R U P A 2 C14B C 0.406(2) -0.1453(11) 0.496(2) 0.074(11) Uani 0.423(9) 1 d D . P A 2 H14C H 0.4287 -0.1663 0.4442 0.088 Uiso 0.423(9) 1 calc R U P A 2 H14D H 0.3679 -0.1199 0.4621 0.088 Uiso 0.423(9) 1 calc R U P A 2 C15B C 0.334(3) -0.1721(13) 0.559(2) 0.063(3) Uani 0.423(9) 1 d D . P A 2 H15C H 0.3716 -0.1970 0.5964 0.076 Uiso 0.423(9) 1 calc R U P A 2 H15D H 0.3056 -0.1512 0.6078 0.076 Uiso 0.423(9) 1 calc R U P A 2 C16B C 0.253(3) -0.1921(11) 0.492(2) 0.063(3) Uani 0.423(9) 1 d . . P A 2 H16D H 0.2105 -0.1672 0.4626 0.095 Uiso 0.423(9) 1 calc R U P A 2 H16E H 0.2115 -0.2129 0.5291 0.095 Uiso 0.423(9) 1 calc R U P A 2 H16F H 0.2825 -0.2094 0.4387 0.095 Uiso 0.423(9) 1 calc R U P A 2 C17B C 0.656(2) -0.0948(9) 0.5853(19) 0.063(3) Uani 0.55(2) 1 d D . P A 2 H17C H 0.6585 -0.1232 0.6258 0.076 Uiso 0.55(2) 1 calc R U P A 2 H17D H 0.7246 -0.0898 0.5626 0.076 Uiso 0.55(2) 1 calc R U P A 2 C18B C 0.634(3) -0.0588(10) 0.644(2) 0.063(3) Uani 0.55(2) 1 d . . P A 2 H18C H 0.5708 -0.0658 0.6759 0.076 Uiso 0.55(2) 1 calc R U P A 2 H18D H 0.6212 -0.0310 0.6021 0.076 Uiso 0.55(2) 1 calc R U P A 2 C19B C 0.718(2) -0.0480(9) 0.7252(15) 0.053(7) Uani 0.55(2) 1 d . . P A 2 H19D H 0.7300 -0.0755 0.7677 0.063 Uiso 0.55(2) 1 calc R U P A 2 H19E H 0.7812 -0.0412 0.6934 0.063 Uiso 0.55(2) 1 calc R U P A 2 C20B C 0.6924(19) -0.0070(8) 0.790(2) 0.073(9) Uani 0.55(2) 1 d . . P A 2 H20C H 0.6959 0.0215 0.7516 0.109 Uiso 0.55(2) 1 calc R U P A 2 H20D H 0.7406 -0.0055 0.8480 0.109 Uiso 0.55(2) 1 calc R U P A 2 H20E H 0.6242 -0.0109 0.8116 0.109 Uiso 0.55(2) 1 calc R U P A 2 C21 C 0.5537(11) -0.0631(5) 0.4264(10) 0.069(4) Uani 1 1 d . . . . . H21A H 0.6143 -0.0439 0.4195 0.082 Uiso 1 1 calc R U . . . H21B H 0.5042 -0.0439 0.4590 0.082 Uiso 1 1 calc R U . . . C22 C 0.5099(9) -0.0751(5) 0.3245(9) 0.059(3) Uani 1 1 d . . . . . H22A H 0.4543 -0.0975 0.3292 0.070 Uiso 1 1 calc R U . . . H22B H 0.5622 -0.0896 0.2862 0.070 Uiso 1 1 calc R U . . . C23 C 0.4700(12) -0.0315(5) 0.2710(10) 0.069(4) Uani 1 1 d . . . . . H23A H 0.5239 -0.0079 0.2732 0.083 Uiso 1 1 calc R U . . . H23B H 0.4132 -0.0189 0.3060 0.083 Uiso 1 1 calc R U . . . C24 C 0.4340(10) -0.0412(5) 0.1616(10) 0.068(4) Uani 1 1 d . . . . . H24A H 0.4919 -0.0494 0.1244 0.102 Uiso 1 1 calc R U . . . H24B H 0.4015 -0.0136 0.1325 0.102 Uiso 1 1 calc R U . . . H24C H 0.3857 -0.0668 0.1588 0.102 Uiso 1 1 calc R U . . . C25 C -0.1108(7) 0.4380(3) -0.0113(7) 0.0265(19) Uani 1 1 d . . . . . H25A H -0.1665 0.4597 -0.0003 0.032 Uiso 1 1 calc R U . . . H25B H -0.0472 0.4557 -0.0032 0.032 Uiso 1 1 calc R U . . . C26 C -0.1237(8) 0.4209(4) -0.1175(7) 0.038(2) Uani 1 1 d . . . . . H26A H -0.0626 0.4038 -0.1336 0.046 Uiso 1 1 calc R U . . . H26B H -0.1816 0.3995 -0.1245 0.046 Uiso 1 1 calc R U . . . C27 C -0.1412(8) 0.4604(4) -0.1890(7) 0.041(3) Uani 1 1 d . . . . . H27A H -0.0828 0.4816 -0.1825 0.050 Uiso 1 1 calc R U . . . H27B H -0.2016 0.4778 -0.1719 0.050 Uiso 1 1 calc R U . . . C28 C -0.1562(11) 0.4438(5) -0.2957(9) 0.064(4) Uani 1 1 d . . . . . H28A H -0.0980 0.4253 -0.3119 0.097 Uiso 1 1 calc R U . . . H28B H -0.1627 0.4705 -0.3402 0.097 Uiso 1 1 calc R U . . . H28C H -0.2174 0.4250 -0.3038 0.097 Uiso 1 1 calc R U . . . C29 C -0.2098(7) 0.3773(3) 0.0699(7) 0.031(2) Uani 1 1 d . . . . . H29A H -0.2057 0.3542 0.1240 0.038 Uiso 1 1 calc R U . . . H29B H -0.2216 0.3603 0.0067 0.038 Uiso 1 1 calc R U . . . C30 C -0.3007(7) 0.4080(3) 0.0830(7) 0.034(2) Uani 1 1 d . . . . . H30A H -0.2840 0.4301 0.1374 0.041 Uiso 1 1 calc R U . . . H30B H -0.3160 0.4259 0.0214 0.041 Uiso 1 1 calc R U . . . C31 C -0.3925(8) 0.3808(4) 0.1061(10) 0.048(3) Uani 1 1 d . . . . . H31A H -0.4068 0.3577 0.0529 0.058 Uiso 1 1 calc R U . . . H31B H -0.3774 0.3637 0.1688 0.058 Uiso 1 1 calc R U . . . C32 C -0.4851(7) 0.4094(4) 0.1158(9) 0.048(3) Uani 1 1 d . . . . . H32A H -0.4717 0.4325 0.1678 0.072 Uiso 1 1 calc R U . . . H32B H -0.5406 0.3894 0.1332 0.072 Uiso 1 1 calc R U . . . H32C H -0.5035 0.4248 0.0526 0.072 Uiso 1 1 calc R U . . . C33 C -0.0306(7) 0.3647(3) 0.0502(7) 0.030(2) Uani 1 1 d . . . . . H33A H -0.0310 0.3415 0.1038 0.036 Uiso 1 1 calc R U . . . H33B H -0.0519 0.3490 -0.0127 0.036 Uiso 1 1 calc R U . . . C34 C 0.0767(7) 0.3814(4) 0.0439(8) 0.037(2) Uani 1 1 d . . . . . H34A H 0.1057 0.3895 0.1111 0.044 Uiso 1 1 calc R U . . . H34B H 0.0766 0.4096 0.0024 0.044 Uiso 1 1 calc R U . . . C35 C 0.1426(8) 0.3444(4) -0.0009(8) 0.039(2) Uani 1 1 d . . . . . H35A H 0.1432 0.3165 0.0414 0.047 Uiso 1 1 calc R U . . . H35B H 0.1121 0.3358 -0.0672 0.047 Uiso 1 1 calc R U . . . C36 C 0.2489(9) 0.3597(4) -0.0107(10) 0.059(4) Uani 1 1 d . . . . . H36A H 0.2493 0.3859 -0.0563 0.089 Uiso 1 1 calc R U . . . H36B H 0.2877 0.3342 -0.0366 0.089 Uiso 1 1 calc R U . . . H36C H 0.2793 0.3689 0.0544 0.089 Uiso 1 1 calc R U . . . C37 C -0.0822(7) 0.4257(3) 0.1678(6) 0.028(2) Uani 1 1 d . . . . . H37A H -0.0112 0.4359 0.1688 0.034 Uiso 1 1 calc R U . . . H37B H -0.1244 0.4538 0.1700 0.034 Uiso 1 1 calc R U . . . C38 C -0.0954(8) 0.3979(3) 0.2613(7) 0.034(2) Uani 1 1 d . . . . . H38A H -0.0639 0.3672 0.2553 0.041 Uiso 1 1 calc R U . . . H38B H -0.1680 0.3933 0.2694 0.041 Uiso 1 1 calc R U . . . C39 C -0.0472(8) 0.4226(4) 0.3523(7) 0.041(3) Uani 1 1 d . . . . . H39A H 0.0269 0.4224 0.3495 0.049 Uiso 1 1 calc R U . . . H39B H -0.0697 0.4552 0.3515 0.049 Uiso 1 1 calc R U . . . C40 C -0.0741(10) 0.4004(4) 0.4466(8) 0.055(3) Uani 1 1 d . . . . . H40A H -0.1470 0.4023 0.4516 0.082 Uiso 1 1 calc R U . . . H40B H -0.0395 0.4164 0.5031 0.082 Uiso 1 1 calc R U . . . H40C H -0.0533 0.3680 0.4470 0.082 Uiso 1 1 calc R U . . . C41 C 0.0161(8) 0.0989(3) 1.0305(7) 0.032(2) Uani 1 1 d . . . . . H41A H 0.0882 0.0906 1.0303 0.038 Uiso 1 1 calc R U . . . H41B H -0.0169 0.0749 1.0690 0.038 Uiso 1 1 calc R U . . . C42 C -0.0296(7) 0.0972(3) 0.9241(7) 0.032(2) Uani 1 1 d . . . . . H42A H -0.1003 0.1080 0.9218 0.039 Uiso 1 1 calc R U . . . H42B H 0.0083 0.1181 0.8823 0.039 Uiso 1 1 calc R U . . . C43 C -0.0264(8) 0.0485(3) 0.8834(7) 0.036(2) Uani 1 1 d . . . . . H43A H -0.0720 0.0287 0.9194 0.044 Uiso 1 1 calc R U . . . H43B H 0.0428 0.0362 0.8950 0.044 Uiso 1 1 calc R U . . . C44 C -0.0578(8) 0.0468(4) 0.7723(7) 0.040(2) Uani 1 1 d . . . . . H44A H -0.1247 0.0606 0.7601 0.061 Uiso 1 1 calc R U . . . H44B H -0.0597 0.0146 0.7500 0.061 Uiso 1 1 calc R U . . . H44C H -0.0090 0.0640 0.7358 0.061 Uiso 1 1 calc R U . . . C45 C -0.0997(7) 0.1522(3) 1.1104(8) 0.038(2) Uani 1 1 d . . . . . H45A H -0.1429 0.1521 1.0477 0.046 Uiso 1 1 calc R U . . . H45B H -0.1199 0.1255 1.1502 0.046 Uiso 1 1 calc R U . . . C46 C -0.1218(9) 0.1957(4) 1.1663(9) 0.049(3) Uani 1 1 d . . . . . H46A H -0.1092 0.2230 1.1250 0.058 Uiso 1 1 calc R U . . . H46B H -0.0768 0.1976 1.2278 0.058 Uiso 1 1 calc R U . . . C47 C -0.2314(9) 0.1954(4) 1.1923(10) 0.057(3) Uani 1 1 d . . . . . H47A H -0.2752 0.1921 1.1303 0.068 Uiso 1 1 calc R U . . . H47B H -0.2426 0.1681 1.2341 0.068 Uiso 1 1 calc R U . . . C48 C -0.2629(10) 0.2380(5) 1.2462(11) 0.070(4) Uani 1 1 d . . . . . H48A H -0.2202 0.2416 1.3078 0.105 Uiso 1 1 calc R U . . . H48B H -0.3334 0.2351 1.2617 0.105 Uiso 1 1 calc R U . . . H48C H -0.2555 0.2651 1.2040 0.105 Uiso 1 1 calc R U . . . C49 C 0.0816(8) 0.1452(4) 1.1774(7) 0.035(2) Uani 1 1 d . . . . . H49A H 0.1495 0.1372 1.1571 0.042 Uiso 1 1 calc R U . . . H49B H 0.0850 0.1769 1.2048 0.042 Uiso 1 1 calc R U . . . C50 C 0.0553(7) 0.1123(4) 1.2591(7) 0.038(2) Uani 1 1 d . . . . . H50A H -0.0056 0.1235 1.2895 0.046 Uiso 1 1 calc R U . . . H50B H 0.0401 0.0814 1.2304 0.046 Uiso 1 1 calc R U . . . C51 C 0.1409(8) 0.1083(4) 1.3379(7) 0.039(2) Uani 1 1 d . . . . . H51A H 0.1168 0.0913 1.3950 0.047 Uiso 1 1 calc R U . . . H51B H 0.1600 0.1397 1.3611 0.047 Uiso 1 1 calc R U . . . C52 C 0.2344(9) 0.0843(5) 1.3048(10) 0.064(4) Uani 1 1 d . . . . . H52A H 0.2196 0.0516 1.2928 0.096 Uiso 1 1 calc R U . . . H52B H 0.2892 0.0873 1.3567 0.096 Uiso 1 1 calc R U . . . H52C H 0.2545 0.0986 1.2436 0.096 Uiso 1 1 calc R U . . . C53 C 0.0428(8) 0.1846(4) 1.0185(8) 0.042(3) Uani 1 1 d . . . . . H53A H -0.0031 0.1853 0.9576 0.050 Uiso 1 1 calc R U . . . H53B H 0.0346 0.2141 1.0536 0.050 Uiso 1 1 calc R U . . . C54 C 0.1490(8) 0.1821(4) 0.9880(8) 0.042(3) Uani 1 1 d . . . . . H54A H 0.1632 0.1504 0.9654 0.050 Uiso 1 1 calc R U . . . H54B H 0.1963 0.1891 1.0459 0.050 Uiso 1 1 calc R U . . . C55 C 0.1658(10) 0.2160(4) 0.9051(8) 0.055(3) Uani 1 1 d . . . . . H55A H 0.1450 0.2472 0.9255 0.066 Uiso 1 1 calc R U . . . H55B H 0.1227 0.2072 0.8454 0.066 Uiso 1 1 calc R U . . . C56 C 0.2756(11) 0.2176(5) 0.8789(9) 0.069(4) Uani 1 1 d . . . . . H56A H 0.3194 0.2228 0.9393 0.104 Uiso 1 1 calc R U . . . H56B H 0.2845 0.2427 0.8319 0.104 Uiso 1 1 calc R U . . . H56C H 0.2934 0.1882 0.8489 0.104 Uiso 1 1 calc R U . . . C57 C 0.6916(9) 0.1726(4) 0.5691(7) 0.050(3) Uani 1 1 d . . . . . H57A H 0.6912 0.1882 0.5040 0.060 Uiso 1 1 calc R U . . . H57B H 0.6980 0.1968 0.6208 0.060 Uiso 1 1 calc R U . . . C58 C 0.7830(8) 0.1426(5) 0.5805(9) 0.056(3) Uani 1 1 d . . . . . H58A H 0.7700 0.1128 0.5459 0.067 Uiso 1 1 calc R U . . . H58B H 0.8006 0.1361 0.6515 0.067 Uiso 1 1 calc R U . . . C59 C 0.8729(10) 0.1691(5) 0.5337(13) 0.077(5) Uani 1 1 d . . . . . H59A H 0.8613 0.1695 0.4606 0.092 Uiso 1 1 calc R U . . . H59B H 0.8748 0.2015 0.5572 0.092 Uiso 1 1 calc R U . . . C60 C 0.9686(14) 0.1470(7) 0.5613(14) 0.111(7) Uani 1 1 d . . . . . H60A H 0.9874 0.1527 0.6316 0.167 Uiso 1 1 calc R U . . . H60B H 1.0206 0.1596 0.5211 0.167 Uiso 1 1 calc R U . . . H60C H 0.9625 0.1137 0.5498 0.167 Uiso 1 1 calc R U . . . C61 C 0.5668(8) 0.1160(4) 0.4884(7) 0.036(2) Uani 1 1 d . . . . . H61A H 0.6207 0.0925 0.4898 0.044 Uiso 1 1 calc R U . . . H61B H 0.5029 0.0997 0.4984 0.044 Uiso 1 1 calc R U . . . C62 C 0.5580(9) 0.1374(4) 0.3857(7) 0.048(3) Uani 1 1 d . . . . . H62A H 0.6241 0.1500 0.3702 0.058 Uiso 1 1 calc R U . . . H62B H 0.5092 0.1632 0.3845 0.058 Uiso 1 1 calc R U . . . C63 C 0.5234(9) 0.1019(4) 0.3076(8) 0.047(3) Uani 1 1 d . . . . . H63A H 0.5759 0.0779 0.3056 0.056 Uiso 1 1 calc R U . . . H63B H 0.4616 0.0869 0.3286 0.056 Uiso 1 1 calc R U . . . C64 C 0.5016(11) 0.1205(5) 0.2034(8) 0.065(4) Uani 1 1 d . . . . . H64A H 0.4448 0.1421 0.2026 0.098 Uiso 1 1 calc R U . . . H64B H 0.4847 0.0949 0.1580 0.098 Uiso 1 1 calc R U . . . H64C H 0.5612 0.1366 0.1823 0.098 Uiso 1 1 calc R U . . . C65 C 0.5898(8) 0.1181(3) 0.6685(7) 0.034(2) Uani 1 1 d . . . . . H65A H 0.6482 0.0969 0.6688 0.041 Uiso 1 1 calc R U . . . H65B H 0.5280 0.0990 0.6647 0.041 Uiso 1 1 calc R U . . . C66 C 0.5955(9) 0.1449(4) 0.7660(7) 0.042(3) Uani 1 1 d . . . . . H66A H 0.5302 0.1603 0.7742 0.050 Uiso 1 1 calc R U . . . H66B H 0.6480 0.1691 0.7645 0.050 Uiso 1 1 calc R U . . . C67 C 0.6208(10) 0.1123(5) 0.8543(8) 0.056(3) Uani 1 1 d . . . . . H67A H 0.5740 0.0857 0.8499 0.067 Uiso 1 1 calc R U . . . H67B H 0.6901 0.1003 0.8507 0.067 Uiso 1 1 calc R U . . . C68 C 0.6126(12) 0.1365(5) 0.9527(9) 0.076(4) Uani 1 1 d . . . . . H68A H 0.6556 0.1640 0.9556 0.114 Uiso 1 1 calc R U . . . H68B H 0.6345 0.1156 1.0069 0.114 Uiso 1 1 calc R U . . . H68C H 0.5426 0.1456 0.9594 0.114 Uiso 1 1 calc R U . . . C69 C 0.5099(8) 0.1854(4) 0.5786(8) 0.041(3) Uani 1 1 d . . . . . H69A H 0.5256 0.2044 0.6386 0.049 Uiso 1 1 calc R U . . . H69B H 0.5163 0.2057 0.5205 0.049 Uiso 1 1 calc R U . . . C70 C 0.4031(9) 0.1707(4) 0.5786(8) 0.043(3) Uani 1 1 d . . . . . H70A H 0.3979 0.1456 0.6276 0.052 Uiso 1 1 calc R U . . . H70B H 0.3815 0.1581 0.5124 0.052 Uiso 1 1 calc R U . . . C71 C 0.3326(9) 0.2093(4) 0.6028(9) 0.054(3) Uani 1 1 d . . . . . H71A H 0.3332 0.2331 0.5505 0.065 Uiso 1 1 calc R U . . . H71B H 0.3575 0.2237 0.6663 0.065 Uiso 1 1 calc R U . . . C72 C 0.2243(10) 0.1930(5) 0.6113(8) 0.058(3) Uani 1 1 d . . . . . H72A H 0.2007 0.1768 0.5504 0.086 Uiso 1 1 calc R U . . . H72B H 0.1810 0.2197 0.6210 0.086 Uiso 1 1 calc R U . . . H72C H 0.2219 0.1720 0.6679 0.086 Uiso 1 1 calc R U . . . N1 N 0.2686(7) 0.2883(3) 0.3247(7) 0.050(2) Uani 1 1 d . . . . . N2 N 0.1573(9) 0.5311(4) 0.7623(9) 0.072(3) Uani 1 1 d . . . . . N3 N 0.2658(6) 0.0224(3) 0.7598(6) 0.038(2) Uani 1 1 d . . . . . N4 N 0.6996(6) 0.2578(3) 0.7849(8) 0.051(3) Uani 1 1 d . . . . . N5 N 0.5828(7) -0.1025(4) 0.4937(7) 0.051(2) Uani 1 1 d D . . . . N6 N -0.1087(6) 0.4013(3) 0.0693(6) 0.0286(17) Uani 1 1 d . . . . . N7 N 0.0085(6) 0.1451(3) 1.0856(6) 0.0357(19) Uani 1 1 d . . . . . N8 N 0.5890(6) 0.1484(3) 0.5760(5) 0.0335(19) Uani 1 1 d . . . . . O1 O 0.2856(7) 0.2034(3) 0.2723(8) 0.066(3) Uani 1 1 d . . . . . O2 O 0.4202(7) 0.2441(4) 0.3706(7) 0.089(4) Uani 1 1 d . . . . . O3 O 0.1335(7) 0.3424(3) 0.2846(6) 0.058(2) Uani 1 1 d . . . . . O4 O 0.1199(6) 0.2672(3) 0.1997(6) 0.0481(19) Uani 1 1 d . . . . . O5 O 0.2448(8) 0.4541(4) 0.7837(8) 0.083(2) Uani 1 1 d . . . . . O6 O 0.1117(8) 0.4746(4) 0.8850(8) 0.083(2) Uani 1 1 d . . . . . O7 O 0.2887(7) 0.5221(4) 0.6271(10) 0.092(4) Uani 1 1 d . . . . . O8 O 0.1824(7) 0.5875(3) 0.6392(7) 0.063(2) Uani 1 1 d . . . . . O9 O 0.3615(5) 0.1006(3) 0.7741(5) 0.0434(18) Uani 1 1 d . . . . . O10 O 0.1890(6) 0.0918(3) 0.8292(6) 0.053(2) Uani 1 1 d . . . . . O11 O 0.3195(7) -0.0462(3) 0.6750(6) 0.056(2) Uani 1 1 d . . . . . O12 O 0.4387(6) 0.0176(3) 0.6848(7) 0.058(2) Uani 1 1 d . . . . . O13 O 0.5598(7) 0.3033(4) 0.7102(7) 0.079(3) Uani 1 1 d . . . . . O14 O 0.6707(6) 0.3414(2) 0.8444(7) 0.057(2) Uani 1 1 d . . . . . O15A O 0.8263(16) 0.2014(8) 0.8637(14) 0.048(5) Uani 0.577(9) 1 d . . P A 1 O16A O 0.8064(14) 0.2742(7) 0.9533(15) 0.042(4) Uani 0.577(9) 1 d . . P A 1 O15B O 0.839(2) 0.2055(11) 0.8153(18) 0.049(7) Uani 0.423(9) 1 d . . P A 2 O16B O 0.840(2) 0.2771(11) 0.918(2) 0.055(8) Uani 0.423(9) 1 d . . P A 2 F1 F 0.3252(5) 0.2704(3) 0.1112(5) 0.064(2) Uani 1 1 d . . . . . F2 F 0.4432(6) 0.3031(3) 0.1983(6) 0.087(3) Uani 1 1 d . . . . . F3 F 0.4599(6) 0.2337(3) 0.1583(7) 0.091(3) Uani 1 1 d . . . . . F4 F 0.1107(6) 0.2906(3) 0.4708(5) 0.072(2) Uani 1 1 d . . . . . F5 F 0.0976(6) 0.2257(2) 0.3944(6) 0.067(2) Uani 1 1 d . . . . . F6 F -0.0146(5) 0.2781(2) 0.3655(5) 0.0607(19) Uani 1 1 d . . . . . F7 F 0.3227(7) 0.4864(3) 0.9796(7) 0.101(3) Uani 1 1 d . . . . . F8 F 0.3572(6) 0.5355(3) 0.8694(6) 0.073(2) Uani 1 1 d . . . . . F9 F 0.2420(6) 0.5485(3) 0.9688(6) 0.085(3) Uani 1 1 d . . . . . F10 F 0.1070(7) 0.4678(3) 0.5752(9) 0.112(4) Uani 1 1 d . . . . . F11 F 0.1262(9) 0.5220(4) 0.4741(7) 0.126(4) Uani 1 1 d . . . . . F12 F 0.0122(5) 0.5248(3) 0.5842(8) 0.097(3) Uani 1 1 d . . . . . F13 F 0.3552(6) 0.0932(2) 0.9898(5) 0.069(2) Uani 1 1 d . . . . . F14 F 0.2705(6) 0.0300(2) 0.9832(5) 0.063(2) Uani 1 1 d . . . . . F15 F 0.4216(5) 0.0313(2) 0.9330(5) 0.0594(19) Uani 1 1 d . . . . . F16 F 0.1868(5) 0.0114(2) 0.5440(5) 0.060(2) Uani 1 1 d . . . . . F17 F 0.2848(5) 0.0698(2) 0.5591(5) 0.0536(17) Uani 1 1 d . . . . . F18 F 0.3324(6) 0.0077(3) 0.4885(5) 0.070(2) Uani 1 1 d . . . . . F19 F 0.4988(7) 0.2393(3) 0.8600(8) 0.100(3) Uani 1 1 d . . . . . F20 F 0.5961(7) 0.2688(3) 0.9771(7) 0.092(3) Uani 1 1 d . . . . . F21 F 0.4743(6) 0.3093(3) 0.9092(8) 0.097(3) Uani 1 1 d . . . . . F22A F 0.9801(10) 0.2747(5) 0.8463(15) 0.087(3) Uani 0.577(9) 1 d . . P A 1 F23A F 0.8838(13) 0.3212(10) 0.759(3) 0.087(3) Uani 0.577(9) 1 d . . P A 1 F24A F 0.9060(11) 0.2546(6) 0.7040(15) 0.087(3) Uani 0.577(9) 1 d . . P A 1 F22B F 0.9884(13) 0.2721(7) 0.761(2) 0.087(3) Uani 0.423(9) 1 d . . P A 2 F23B F 0.8598(18) 0.3239(14) 0.753(4) 0.087(3) Uani 0.423(9) 1 d . . P A 2 F24B F 0.8691(15) 0.2675(8) 0.651(2) 0.087(3) Uani 0.423(9) 1 d . . P A 2 S1 S 0.3353(2) 0.24592(11) 0.2988(2) 0.0499(7) Uani 1 1 d . . . . . S2 S 0.1541(2) 0.29419(10) 0.2837(2) 0.0439(7) Uani 1 1 d . . . . . S3 S 0.1865(2) 0.49114(11) 0.8271(2) 0.0494(7) Uani 1 1 d . . . . . S4 S 0.1978(2) 0.53968(11) 0.6505(2) 0.0489(8) Uani 1 1 d . . . . . S5 S 0.2844(2) 0.07123(9) 0.81152(19) 0.0375(6) Uani 1 1 d . . . . . S6 S 0.3367(2) 0.00211(9) 0.6807(2) 0.0397(6) Uani 1 1 d . . . . . S7 S 0.6263(2) 0.29975(11) 0.7997(3) 0.0550(8) Uani 1 1 d . . . . . S8A S 0.7973(7) 0.2491(3) 0.8624(7) 0.0386(18) Uani 0.577(9) 1 d . . P A 1 S8B S 0.8143(10) 0.2547(5) 0.8237(10) 0.047(3) Uani 0.423(9) 1 d . . P A 2 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 C1 0.053(8) 0.051(8) 0.059(8) 0.025(6) -0.008(6) 0.006(6) C2 0.064(8) 0.035(6) 0.045(7) -0.004(5) 0.007(6) 0.009(6) C3 0.063(9) 0.108(13) 0.039(7) 0.005(8) 0.013(6) -0.001(9) C4 0.069(9) 0.045(7) 0.035(6) 0.001(5) -0.005(6) 0.008(6) C5 0.075(9) 0.049(7) 0.042(7) 0.000(6) 0.003(6) -0.025(7) C6 0.056(7) 0.037(6) 0.041(6) -0.007(5) -0.005(5) -0.003(5) C7 0.045(8) 0.068(10) 0.118(14) -0.043(10) 0.015(8) 0.001(7) C8A 0.029(8) 0.048(12) 0.078(19) -0.016(16) 0.003(15) 0.011(8) C8B 0.029(8) 0.048(12) 0.078(19) -0.016(16) 0.003(15) 0.011(8) C9 0.065(9) 0.055(8) 0.063(8) 0.013(7) 0.011(7) -0.003(7) C10 0.050(8) 0.091(12) 0.091(12) 0.039(9) -0.003(8) 0.005(8) C11 0.072(10) 0.073(10) 0.061(9) 0.004(7) 0.011(7) 0.012(8) C12 0.103(13) 0.192(18) 0.077(11) 0.033(13) 0.011(10) 0.018(13) C13A 0.055(9) 0.079(9) 0.069(10) 0.005(8) -0.011(8) 0.003(7) C14A 0.09(2) 0.09(2) 0.08(2) 0.013(16) 0.020(16) -0.035(16) C15A 0.056(14) 0.084(18) 0.052(14) 0.020(13) 0.017(11) -0.018(13) C16A 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C17A 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C18A 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C19A 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C20A 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C13B 0.055(9) 0.079(9) 0.069(10) 0.005(8) -0.011(8) 0.003(7) C14B 0.07(2) 0.06(2) 0.09(3) -0.004(19) 0.05(2) -0.032(18) C15B 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C16B 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C17B 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C18B 0.081(7) 0.057(9) 0.051(5) -0.005(6) 0.002(4) -0.019(7) C19B 0.087(18) 0.057(15) 0.014(9) -0.015(10) 0.005(10) -0.045(14) C20B 0.063(16) 0.041(14) 0.11(3) 0.004(15) 0.017(15) 0.013(12) C21 0.083(10) 0.058(8) 0.063(9) -0.018(7) -0.013(7) 0.000(7) C22 0.044(7) 0.072(9) 0.059(8) -0.013(7) -0.003(6) 0.006(6) C23 0.093(11) 0.056(8) 0.057(8) -0.012(7) 0.001(7) -0.002(8) C24 0.067(9) 0.075(10) 0.060(9) 0.012(7) -0.012(7) 0.009(8) C25 0.029(5) 0.017(4) 0.034(5) 0.001(4) 0.006(4) 0.002(4) C26 0.030(5) 0.053(7) 0.033(5) 0.001(5) 0.006(4) -0.004(5) C27 0.040(6) 0.051(7) 0.034(6) 0.005(5) 0.010(4) 0.001(5) C28 0.086(10) 0.070(9) 0.038(7) 0.008(6) 0.012(6) 0.006(8) C29 0.038(6) 0.028(5) 0.028(5) -0.003(4) 0.003(4) -0.005(4) C30 0.033(5) 0.037(6) 0.031(5) -0.009(4) -0.004(4) -0.002(4) C31 0.030(6) 0.048(7) 0.068(8) -0.013(6) 0.018(5) -0.006(5) C32 0.023(5) 0.058(7) 0.063(8) -0.016(6) 0.007(5) -0.001(5) C33 0.039(6) 0.023(5) 0.029(5) -0.001(4) 0.007(4) 0.006(4) C34 0.036(6) 0.037(6) 0.038(6) -0.004(5) 0.009(4) 0.007(5) C35 0.042(6) 0.042(6) 0.035(5) 0.003(5) 0.013(4) 0.014(5) C36 0.046(7) 0.062(8) 0.072(9) 0.019(7) 0.023(6) 0.026(6) C37 0.028(5) 0.031(5) 0.026(5) -0.003(4) 0.003(4) 0.002(4) C38 0.038(6) 0.027(5) 0.037(5) 0.002(4) 0.007(4) 0.007(4) C39 0.046(6) 0.047(6) 0.031(5) -0.004(5) 0.008(5) 0.008(5) C40 0.077(9) 0.055(8) 0.032(6) 0.000(5) 0.005(6) -0.012(7) C41 0.042(6) 0.024(5) 0.029(5) -0.005(4) 0.001(4) 0.003(4) C42 0.033(5) 0.025(5) 0.039(5) -0.008(4) 0.000(4) 0.002(4) C43 0.049(6) 0.027(5) 0.034(5) 0.000(4) 0.002(4) 0.002(4) C44 0.042(6) 0.035(6) 0.043(6) -0.004(5) -0.001(5) -0.003(5) C45 0.031(6) 0.036(6) 0.048(6) -0.002(5) 0.008(4) 0.004(4) C46 0.052(7) 0.048(7) 0.047(7) -0.015(5) 0.010(5) 0.007(6) C47 0.050(7) 0.060(8) 0.060(8) -0.019(6) -0.007(6) 0.017(6) C48 0.054(8) 0.077(10) 0.078(10) -0.040(8) 0.004(7) 0.017(7) C49 0.045(6) 0.041(6) 0.022(5) -0.005(4) 0.008(4) 0.001(5) C50 0.027(5) 0.058(7) 0.030(5) -0.008(5) 0.002(4) -0.012(5) C51 0.042(6) 0.050(7) 0.025(5) 0.003(5) 0.002(4) -0.009(5) C52 0.055(8) 0.074(9) 0.063(8) 0.022(7) 0.011(6) 0.011(7) C53 0.056(7) 0.031(6) 0.038(6) 0.001(5) 0.000(5) -0.001(5) C54 0.053(7) 0.035(6) 0.038(6) -0.001(5) 0.011(5) -0.007(5) C55 0.106(11) 0.029(6) 0.031(6) -0.005(5) 0.014(6) -0.003(6) C56 0.113(12) 0.062(8) 0.038(7) -0.006(6) 0.030(7) -0.031(8) C57 0.070(8) 0.062(8) 0.020(5) -0.012(5) 0.011(5) -0.039(7) C58 0.042(7) 0.086(10) 0.041(6) -0.007(7) 0.008(5) -0.018(7) C59 0.048(8) 0.072(10) 0.111(13) -0.043(9) 0.016(8) -0.021(7) C60 0.108(15) 0.112(15) 0.110(16) 0.017(13) -0.017(12) -0.045(13) C61 0.044(6) 0.038(6) 0.027(5) -0.004(4) 0.003(4) -0.009(5) C62 0.062(8) 0.057(7) 0.026(5) -0.008(5) 0.002(5) -0.005(6) C63 0.044(6) 0.062(8) 0.036(6) -0.018(6) 0.007(5) -0.005(6) C64 0.088(10) 0.073(9) 0.034(6) -0.012(6) 0.000(6) 0.012(8) C65 0.045(6) 0.030(5) 0.028(5) 0.005(4) 0.008(4) -0.007(4) C66 0.060(7) 0.039(6) 0.025(5) 0.003(5) -0.002(5) -0.005(5) C67 0.069(8) 0.062(8) 0.037(6) 0.009(6) 0.001(6) 0.000(7) C68 0.102(12) 0.088(11) 0.037(7) 0.003(7) -0.003(7) -0.011(9) C69 0.057(7) 0.034(6) 0.033(5) 0.003(5) 0.009(5) -0.005(5) C70 0.062(8) 0.036(6) 0.034(6) 0.007(5) 0.018(5) 0.004(5) C71 0.071(9) 0.054(8) 0.038(6) 0.013(6) 0.013(6) 0.008(6) C72 0.075(9) 0.065(8) 0.032(6) -0.001(6) 0.003(6) 0.023(7) N1 0.054(6) 0.051(6) 0.046(5) -0.005(5) -0.003(4) 0.011(5) N2 0.069(8) 0.066(8) 0.080(8) 0.019(7) 0.011(6) 0.004(6) N3 0.045(5) 0.033(5) 0.036(5) -0.007(4) 0.006(4) -0.014(4) N4 0.031(5) 0.035(5) 0.085(8) -0.028(5) -0.020(5) 0.006(4) N5 0.039(5) 0.069(7) 0.044(6) 0.001(5) 0.000(4) -0.003(5) N6 0.033(4) 0.021(4) 0.032(4) -0.006(3) 0.002(3) 0.008(3) N7 0.039(5) 0.037(5) 0.032(4) 0.007(4) 0.003(4) 0.009(4) N8 0.054(5) 0.028(4) 0.019(4) -0.010(3) 0.007(3) -0.010(4) O1 0.061(6) 0.040(5) 0.100(8) 0.017(5) 0.027(5) -0.002(4) O2 0.057(6) 0.137(10) 0.072(7) 0.051(7) -0.012(5) 0.008(6) O3 0.069(6) 0.039(5) 0.064(6) 0.004(4) 0.002(4) 0.008(4) O4 0.045(5) 0.052(5) 0.046(5) -0.004(4) -0.007(3) 0.002(4) O5 0.078(5) 0.093(6) 0.078(5) 0.016(4) -0.002(4) -0.006(4) O6 0.078(5) 0.093(6) 0.078(5) 0.016(4) -0.002(4) -0.006(4) O7 0.053(6) 0.070(7) 0.156(11) 0.002(7) 0.030(6) 0.006(5) O8 0.062(6) 0.057(6) 0.071(6) -0.019(5) 0.010(5) -0.004(4) O9 0.050(5) 0.043(4) 0.037(4) 0.004(3) 0.005(3) -0.019(4) O10 0.062(5) 0.054(5) 0.044(5) -0.012(4) 0.007(4) 0.010(4) O11 0.082(6) 0.030(4) 0.058(5) 0.004(4) 0.008(5) 0.008(4) O12 0.048(5) 0.056(5) 0.070(6) -0.001(4) 0.001(4) 0.008(4) O13 0.066(6) 0.083(7) 0.082(7) -0.017(6) -0.035(5) 0.023(6) O14 0.053(5) 0.028(4) 0.087(7) -0.012(4) -0.013(4) 0.011(4) O15A 0.043(10) 0.044(10) 0.056(12) 0.003(11) -0.012(10) 0.011(7) O16A 0.040(12) 0.034(8) 0.051(12) -0.024(8) -0.001(7) -0.003(8) O15B 0.053(15) 0.045(13) 0.048(15) 0.005(14) -0.009(14) 0.017(10) O16B 0.032(16) 0.066(16) 0.07(2) -0.036(15) -0.005(11) 0.002(13) F1 0.060(5) 0.084(5) 0.049(4) 0.004(4) 0.011(3) 0.013(4) F2 0.096(6) 0.082(6) 0.083(6) 0.025(5) -0.001(5) -0.035(5) F3 0.080(6) 0.087(6) 0.110(7) 0.046(6) 0.047(5) 0.039(5) F4 0.096(6) 0.088(6) 0.035(4) -0.014(4) 0.013(4) -0.011(5) F5 0.086(6) 0.053(4) 0.064(5) 0.019(4) 0.015(4) 0.013(4) F6 0.055(4) 0.063(5) 0.065(5) 0.010(4) 0.015(4) -0.002(4) F7 0.116(8) 0.097(7) 0.083(6) 0.032(6) -0.034(5) -0.020(6) F8 0.062(5) 0.099(6) 0.060(5) -0.020(5) 0.014(4) -0.022(4) F9 0.090(6) 0.103(7) 0.062(5) -0.021(5) 0.018(4) 0.004(5) F10 0.096(7) 0.059(6) 0.180(11) -0.033(6) -0.001(7) -0.010(5) F11 0.170(11) 0.147(10) 0.058(6) -0.013(6) -0.025(6) -0.011(8) F12 0.035(4) 0.103(7) 0.147(9) -0.052(6) -0.033(5) 0.020(4) F13 0.105(6) 0.053(4) 0.047(4) -0.011(3) -0.007(4) -0.026(4) F14 0.084(5) 0.062(5) 0.043(4) 0.010(3) 0.013(3) -0.030(4) F15 0.057(4) 0.061(5) 0.060(5) 0.020(4) -0.005(3) -0.004(4) F16 0.065(5) 0.056(4) 0.055(4) 0.010(3) -0.027(3) -0.020(4) F17 0.083(5) 0.033(3) 0.042(4) 0.007(3) -0.006(3) -0.010(3) F18 0.110(6) 0.070(5) 0.033(3) -0.005(4) 0.023(4) 0.017(4) F19 0.088(6) 0.078(6) 0.139(9) -0.052(6) 0.032(6) -0.018(5) F20 0.104(7) 0.088(7) 0.084(6) -0.022(5) 0.011(6) 0.003(6) F21 0.053(5) 0.087(6) 0.153(9) -0.071(6) 0.024(5) 0.004(4) F22A 0.041(5) 0.070(4) 0.150(8) -0.031(5) 0.013(5) 0.004(4) F23A 0.041(5) 0.070(4) 0.150(8) -0.031(5) 0.013(5) 0.004(4) F24A 0.041(5) 0.070(4) 0.150(8) -0.031(5) 0.013(5) 0.004(4) F22B 0.041(5) 0.070(4) 0.150(8) -0.031(5) 0.013(5) 0.004(4) F23B 0.041(5) 0.070(4) 0.150(8) -0.031(5) 0.013(5) 0.004(4) F24B 0.041(5) 0.070(4) 0.150(8) -0.031(5) 0.013(5) 0.004(4) S1 0.0479(17) 0.0488(18) 0.0522(18) 0.0167(14) -0.0023(13) 0.0041(14) S2 0.0557(18) 0.0393(15) 0.0366(14) 0.0010(12) 0.0033(12) 0.0100(14) S3 0.0569(19) 0.0468(17) 0.0459(16) 0.0063(14) 0.0125(14) -0.0066(14) S4 0.0309(15) 0.064(2) 0.0514(17) 0.0211(15) 0.0007(12) -0.0032(14) S5 0.0412(15) 0.0390(14) 0.0325(13) -0.0043(11) 0.0040(11) -0.0075(12) S6 0.0405(15) 0.0395(15) 0.0390(14) 0.0010(12) 0.0022(11) 0.0056(12) S7 0.0402(16) 0.0503(18) 0.072(2) -0.0213(16) -0.0156(14) 0.0178(14) S8A 0.027(3) 0.027(3) 0.061(5) 0.001(4) 0.000(3) 0.000(2) S8B 0.038(6) 0.036(6) 0.067(8) -0.005(6) -0.002(5) 0.007(4) 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' O O 0.0106 0.0060 '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' S S 0.1246 0.1234 '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 F3 C1 F2 105.7(11) F3 C1 F1 108.1(11) F2 C1 F1 105.9(10) F3 C1 S1 112.8(8) F2 C1 S1 112.5(10) F1 C1 S1 111.5(9) F5 C2 F6 107.7(10) F5 C2 F4 107.2(10) F6 C2 F4 107.2(9) F5 C2 S2 111.7(8) F6 C2 S2 110.8(8) F4 C2 S2 111.9(9) F8 C3 F7 111.0(12) F8 C3 F9 105.6(13) F7 C3 F9 100.9(10) F8 C3 S3 115.7(9) F7 C3 S3 114.9(12) F9 C3 S3 107.1(9) F12 C4 F10 108.3(12) F12 C4 F11 112.9(11) F10 C4 F11 104.6(11) F12 C4 S4 113.6(8) F10 C4 S4 110.9(9) F11 C4 S4 106.3(9) F15 C5 F13 108.4(10) F15 C5 F14 107.6(10) F13 C5 F14 104.4(10) F15 C5 S5 114.3(9) F13 C5 S5 110.3(9) F14 C5 S5 111.2(9) F16 C6 F18 108.6(9) F16 C6 F17 107.4(10) F18 C6 F17 107.8(10) F16 C6 S6 113.0(8) F18 C6 S6 110.0(8) F17 C6 S6 109.9(7) F20 C7 F21 110.1(14) F20 C7 F19 108.7(15) F21 C7 F19 109.5(11) F20 C7 S7 110.5(10) F21 C7 S7 109.3(12) F19 C7 S7 108.7(11) F22A C8A F24A 105.8(19) F22A C8A F23A 103(2) F24A C8A F23A 99(2) F22A C8A S8A 108.5(18) F24A C8A S8A 114.6(19) F23A C8A S8A 123.5(19) F24B C8B F23B 116(4) F24B C8B F22B 108(3) F23B C8B F22B 121(4) F24B C8B S8B 108(3) F23B C8B S8B 95(3) F22B C8B S8B 107(3) C10 C9 N5 113.8(11) C10 C9 H9A 108.8 N5 C9 H9A 108.8 C10 C9 H9B 108.8 N5 C9 H9B 108.8 H9A C9 H9B 107.7 C9 C10 C11 107.9(12) C9 C10 H10A 110.1 C11 C10 H10A 110.1 C9 C10 H10B 110.1 C11 C10 H10B 110.1 H10A C10 H10B 108.4 C12 C11 C10 108.8(14) C12 C11 H11A 109.9 C10 C11 H11A 109.9 C12 C11 H11B 109.9 C10 C11 H11B 109.9 H11A C11 H11B 108.3 C11 C12 H12A 109.5 C11 C12 H12B 109.5 H12A C12 H12B 109.5 C11 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C14A C13A N5 112.3(14) C14A C13A H13A 109.1 N5 C13A H13A 109.1 C14A C13A H13B 109.1 N5 C13A H13B 109.1 H13A C13A H13B 107.9 C13A C14A C15A 106.4(16) C13A C14A H14A 110.4 C15A C14A H14A 110.4 C13A C14A H14B 110.4 C15A C14A H14B 110.4 H14A C14A H14B 108.6 C16A C15A C14A 119(2) C16A C15A H15A 107.6 C14A C15A H15A 107.6 C16A C15A H15B 107.6 C14A C15A H15B 107.6 H15A C15A H15B 107.0 C15A C16A H16A 109.5 C15A C16A H16B 109.5 H16A C16A H16B 109.5 C15A C16A H16C 109.5 H16A C16A H16C 109.5 H16B C16A H16C 109.5 C18A C17A N5 126(3) C18A C17A H17A 105.9 N5 C17A H17A 105.9 C18A C17A H17B 105.9 N5 C17A H17B 105.9 H17A C17A H17B 106.2 C20A C18A C17A 121(3) C20A C18A H18A 107.1 C17A C18A H18A 107.1 C20A C18A H18B 107.1 C17A C18A H18B 107.1 H18A C18A H18B 106.8 C20A C19A H19A 109.5 C20A C19A H19B 109.5 H19A C19A H19B 109.5 C20A C19A H19C 109.5 H19A C19A H19C 109.5 H19B C19A H19C 109.5 C18A C20A C19A 116(3) C18A C20A H20A 108.2 C19A C20A H20A 108.2 C18A C20A H20B 108.2 C19A C20A H20B 108.2 H20A C20A H20B 107.3 C14B C13B N5 119.3(19) C14B C13B H13C 107.5 N5 C13B H13C 107.5 C14B C13B H13D 107.5 N5 C13B H13D 107.5 H13C C13B H13D 107.0 C13B C14B C15B 116(2) C13B C14B H14C 108.4 C15B C14B H14C 108.4 C13B C14B H14D 108.4 C15B C14B H14D 108.4 H14C C14B H14D 107.5 C16B C15B C14B 108(3) C16B C15B H15C 110.1 C14B C15B H15C 110.1 C16B C15B H15D 110.1 C14B C15B H15D 110.1 H15C C15B H15D 108.4 C15B C16B H16D 109.5 C15B C16B H16E 109.5 H16D C16B H16E 109.5 C15B C16B H16F 109.5 H16D C16B H16F 109.5 H16E C16B H16F 109.5 C18B C17B N5 115(2) C18B C17B H17C 108.5 N5 C17B H17C 108.5 C18B C17B H17D 108.5 N5 C17B H17D 108.5 H17C C17B H17D 107.5 C17B C18B C19B 113(2) C17B C18B H18C 109.0 C19B C18B H18C 109.0 C17B C18B H18D 109.0 C19B C18B H18D 109.0 H18C C18B H18D 107.8 C20B C19B C18B 112(3) C20B C19B H19D 109.1 C18B C19B H19D 109.1 C20B C19B H19E 109.1 C18B C19B H19E 109.1 H19D C19B H19E 107.8 C19B C20B H20C 109.5 C19B C20B H20D 109.5 H20C C20B H20D 109.5 C19B C20B H20E 109.5 H20C C20B H20E 109.5 H20D C20B H20E 109.5 N5 C21 C22 116.7(11) N5 C21 H21A 108.1 C22 C21 H21A 108.1 N5 C21 H21B 108.1 C22 C21 H21B 108.1 H21A C21 H21B 107.3 C21 C22 C23 110.0(11) C21 C22 H22A 109.7 C23 C22 H22A 109.7 C21 C22 H22B 109.7 C23 C22 H22B 109.7 H22A C22 H22B 108.2 C22 C23 C24 112.0(11) C22 C23 H23A 109.2 C24 C23 H23A 109.2 C22 C23 H23B 109.2 C24 C23 H23B 109.2 H23A C23 H23B 107.9 C23 C24 H24A 109.5 C23 C24 H24B 109.5 H24A C24 H24B 109.5 C23 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C26 C25 N6 116.4(7) C26 C25 H25A 108.2 N6 C25 H25A 108.2 C26 C25 H25B 108.2 N6 C25 H25B 108.2 H25A C25 H25B 107.3 C27 C26 C25 111.2(9) C27 C26 H26A 109.4 C25 C26 H26A 109.4 C27 C26 H26B 109.4 C25 C26 H26B 109.4 H26A C26 H26B 108.0 C26 C27 C28 111.9(9) C26 C27 H27A 109.2 C28 C27 H27A 109.2 C26 C27 H27B 109.2 C28 C27 H27B 109.2 H27A C27 H27B 107.9 C27 C28 H28A 109.5 C27 C28 H28B 109.5 H28A C28 H28B 109.5 C27 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 N6 C29 C30 116.5(8) N6 C29 H29A 108.2 C30 C29 H29A 108.2 N6 C29 H29B 108.2 C30 C29 H29B 108.2 H29A C29 H29B 107.3 C31 C30 C29 112.4(8) C31 C30 H30A 109.1 C29 C30 H30A 109.1 C31 C30 H30B 109.1 C29 C30 H30B 109.1 H30A C30 H30B 107.9 C32 C31 C30 114.4(10) C32 C31 H31A 108.7 C30 C31 H31A 108.7 C32 C31 H31B 108.7 C30 C31 H31B 108.7 H31A C31 H31B 107.6 C31 C32 H32A 109.5 C31 C32 H32B 109.5 H32A C32 H32B 109.5 C31 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C34 C33 N6 116.5(8) C34 C33 H33A 108.2 N6 C33 H33A 108.2 C34 C33 H33B 108.2 N6 C33 H33B 108.2 H33A C33 H33B 107.3 C33 C34 C35 111.5(8) C33 C34 H34A 109.3 C35 C34 H34A 109.3 C33 C34 H34B 109.3 C35 C34 H34B 109.3 H34A C34 H34B 108.0 C36 C35 C34 113.4(9) C36 C35 H35A 108.9 C34 C35 H35A 108.9 C36 C35 H35B 108.9 C34 C35 H35B 108.9 H35A C35 H35B 107.7 C35 C36 H36A 109.5 C35 C36 H36B 109.5 H36A C36 H36B 109.5 C35 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 C38 C37 N6 116.5(8) C38 C37 H37A 108.2 N6 C37 H37A 108.2 C38 C37 H37B 108.2 N6 C37 H37B 108.2 H37A C37 H37B 107.3 C37 C38 C39 110.8(8) C37 C38 H38A 109.5 C39 C38 H38A 109.5 C37 C38 H38B 109.5 C39 C38 H38B 109.5 H38A C38 H38B 108.1 C40 C39 C38 111.9(9) C40 C39 H39A 109.2 C38 C39 H39A 109.2 C40 C39 H39B 109.2 C38 C39 H39B 109.2 H39A C39 H39B 107.9 C39 C40 H40A 109.5 C39 C40 H40B 109.5 H40A C40 H40B 109.5 C39 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C42 C41 N7 116.7(7) C42 C41 H41A 108.1 N7 C41 H41A 108.1 C42 C41 H41B 108.1 N7 C41 H41B 108.1 H41A C41 H41B 107.3 C43 C42 C41 110.7(8) C43 C42 H42A 109.5 C41 C42 H42A 109.5 C43 C42 H42B 109.5 C41 C42 H42B 109.5 H42A C42 H42B 108.1 C42 C43 C44 111.9(8) C42 C43 H43A 109.2 C44 C43 H43A 109.2 C42 C43 H43B 109.2 C44 C43 H43B 109.2 H43A C43 H43B 107.9 C43 C44 H44A 109.5 C43 C44 H44B 109.5 H44A C44 H44B 109.5 C43 C44 H44C 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 C46 C45 N7 116.5(9) C46 C45 H45A 108.2 N7 C45 H45A 108.2 C46 C45 H45B 108.2 N7 C45 H45B 108.2 H45A C45 H45B 107.3 C45 C46 C47 109.4(9) C45 C46 H46A 109.8 C47 C46 H46A 109.8 C45 C46 H46B 109.8 C47 C46 H46B 109.8 H46A C46 H46B 108.2 C48 C47 C46 114.1(10) C48 C47 H47A 108.7 C46 C47 H47A 108.7 C48 C47 H47B 108.7 C46 C47 H47B 108.7 H47A C47 H47B 107.6 C47 C48 H48A 109.5 C47 C48 H48B 109.5 H48A C48 H48B 109.5 C47 C48 H48C 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 C50 C49 N7 115.2(8) C50 C49 H49A 108.5 N7 C49 H49A 108.5 C50 C49 H49B 108.5 N7 C49 H49B 108.5 H49A C49 H49B 107.5 C51 C50 C49 111.1(8) C51 C50 H50A 109.4 C49 C50 H50A 109.4 C51 C50 H50B 109.4 C49 C50 H50B 109.4 H50A C50 H50B 108.0 C50 C51 C52 114.9(9) C50 C51 H51A 108.5 C52 C51 H51A 108.5 C50 C51 H51B 108.6 C52 C51 H51B 108.6 H51A C51 H51B 107.5 C51 C52 H52A 109.5 C51 C52 H52B 109.5 H52A C52 H52B 109.5 C51 C52 H52C 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 C54 C53 N7 116.6(8) C54 C53 H53A 108.1 N7 C53 H53A 108.1 C54 C53 H53B 108.1 N7 C53 H53B 108.1 H53A C53 H53B 107.3 C53 C54 C55 111.2(10) C53 C54 H54A 109.4 C55 C54 H54A 109.4 C53 C54 H54B 109.4 C55 C54 H54B 109.4 H54A C54 H54B 108.0 C54 C55 C56 112.5(11) C54 C55 H55A 109.1 C56 C55 H55A 109.1 C54 C55 H55B 109.1 C56 C55 H55B 109.1 H55A C55 H55B 107.8 C55 C56 H56A 109.5 C55 C56 H56B 109.5 H56A C56 H56B 109.5 C55 C56 H56C 109.5 H56A C56 H56C 109.5 H56B C56 H56C 109.5 C58 C57 N8 116.5(10) C58 C57 H57A 108.2 N8 C57 H57A 108.2 C58 C57 H57B 108.2 N8 C57 H57B 108.2 H57A C57 H57B 107.3 C57 C58 C59 107.8(11) C57 C58 H58A 110.1 C59 C58 H58A 110.1 C57 C58 H58B 110.1 C59 C58 H58B 110.1 H58A C58 H58B 108.5 C60 C59 C58 110.7(14) C60 C59 H59A 109.5 C58 C59 H59A 109.5 C60 C59 H59B 109.5 C58 C59 H59B 109.5 H59A C59 H59B 108.1 C59 C60 H60A 109.5 C59 C60 H60B 109.5 H60A C60 H60B 109.5 C59 C60 H60C 109.5 H60A C60 H60C 109.5 H60B C60 H60C 109.5 C62 C61 N8 117.3(8) C62 C61 H61A 108.0 N8 C61 H61A 108.0 C62 C61 H61B 108.0 N8 C61 H61B 108.0 H61A C61 H61B 107.2 C61 C62 C63 111.1(10) C61 C62 H62A 109.4 C63 C62 H62A 109.4 C61 C62 H62B 109.4 C63 C62 H62B 109.4 H62A C62 H62B 108.0 C64 C63 C62 115.7(10) C64 C63 H63A 108.4 C62 C63 H63A 108.4 C64 C63 H63B 108.4 C62 C63 H63B 108.4 H63A C63 H63B 107.4 C63 C64 H64A 109.5 C63 C64 H64B 109.5 H64A C64 H64B 109.5 C63 C64 H64C 109.5 H64A C64 H64C 109.5 H64B C64 H64C 109.5 N8 C65 C66 114.3(8) N8 C65 H65A 108.7 C66 C65 H65A 108.7 N8 C65 H65B 108.7 C66 C65 H65B 108.7 H65A C65 H65B 107.6 C65 C66 C67 110.5(9) C65 C66 H66A 109.5 C67 C66 H66A 109.5 C65 C66 H66B 109.5 C67 C66 H66B 109.5 H66A C66 H66B 108.1 C68 C67 C66 111.8(11) C68 C67 H67A 109.3 C66 C67 H67A 109.3 C68 C67 H67B 109.3 C66 C67 H67B 109.3 H67A C67 H67B 107.9 C67 C68 H68A 109.5 C67 C68 H68B 109.5 H68A C68 H68B 109.5 C67 C68 H68C 109.5 H68A C68 H68C 109.5 H68B C68 H68C 109.5 C70 C69 N8 117.7(8) C70 C69 H69A 107.9 N8 C69 H69A 107.9 C70 C69 H69B 107.9 N8 C69 H69B 107.9 H69A C69 H69B 107.2 C69 C70 C71 113.3(10) C69 C70 H70A 108.9 C71 C70 H70A 108.9 C69 C70 H70B 108.9 C71 C70 H70B 108.9 H70A C70 H70B 107.7 C70 C71 C72 113.0(10) C70 C71 H71A 109.0 C72 C71 H71A 109.0 C70 C71 H71B 109.0 C72 C71 H71B 109.0 H71A C71 H71B 107.8 C71 C72 H72A 109.5 C71 C72 H72B 109.5 H72A C72 H72B 109.5 C71 C72 H72C 109.5 H72A C72 H72C 109.5 H72B C72 H72C 109.5 S1 N1 S2 123.2(6) S3 N2 S4 124.4(8) S6 N3 S5 123.0(5) S7 N4 S8B 126.3(7) S7 N4 S8A 120.6(6) C21 N5 C9 113.9(10) C21 N5 C13A 98.5(12) C9 N5 C13A 110.7(15) C21 N5 C17B 120.0(13) C9 N5 C17B 100.5(15) C21 N5 C13B 117.9(18) C9 N5 C13B 106.7(19) C17B N5 C13B 94.9(18) C21 N5 C17A 103.0(16) C9 N5 C17A 112.8(19) C13A N5 C17A 117(2) C29 N6 C33 107.4(7) C29 N6 C25 110.7(7) C33 N6 C25 110.1(7) C29 N6 C37 111.0(7) C33 N6 C37 110.7(7) C25 N6 C37 106.9(7) C45 N7 C49 112.4(8) C45 N7 C41 108.8(8) C49 N7 C41 109.6(7) C45 N7 C53 110.7(7) C49 N7 C53 106.2(8) C41 N7 C53 109.1(7) C69 N8 C61 111.1(8) C69 N8 C65 110.9(7) C61 N8 C65 105.8(7) C69 N8 C57 107.4(8) C61 N8 C57 110.9(7) C65 N8 C57 110.8(8) O1 S1 O2 117.7(6) O1 S1 N1 118.1(5) O2 S1 N1 107.8(6) O1 S1 C1 104.6(6) O2 S1 C1 102.1(6) N1 S1 C1 104.2(6) O3 S2 O4 119.6(5) O3 S2 N1 106.3(5) O4 S2 N1 117.5(5) O3 S2 C2 104.4(5) O4 S2 C2 103.5(5) N1 S2 C2 103.4(6) O6 S3 O5 112.9(7) O6 S3 N2 115.5(7) O5 S3 N2 117.2(7) O6 S3 C3 107.4(6) O5 S3 C3 98.2(7) N2 S3 C3 102.8(7) O7 S4 O8 117.7(6) O7 S4 N2 120.2(7) O8 S4 N2 101.1(6) O7 S4 C4 107.0(7) O8 S4 C4 105.7(6) N2 S4 C4 103.5(6) O10 S5 O9 117.9(5) O10 S5 N3 109.4(5) O9 S5 N3 117.4(5) O10 S5 C5 104.4(6) O9 S5 C5 103.2(5) N3 S5 C5 102.1(5) O11 S6 O12 117.5(5) O11 S6 N3 107.5(5) O12 S6 N3 117.7(5) O11 S6 C6 103.3(5) O12 S6 C6 104.7(5) N3 S6 C6 104.2(5) O13 S7 O14 119.5(6) O13 S7 N4 107.1(5) O14 S7 N4 117.0(4) O13 S7 C7 103.9(7) O14 S7 C7 103.9(6) N4 S7 C7 103.2(7) O16A S8A O15A 118.4(13) O16A S8A N4 119.3(11) O15A S8A N4 111.0(11) O16A S8A C8A 102.4(13) O15A S8A C8A 103.3(13) N4 S8A C8A 98.1(10) O16B S8B O15B 117.5(19) O16B S8B N4 115.6(14) O15B S8B N4 104.5(15) O16B S8B C8B 104.4(19) O15B S8B C8B 104.7(18) N4 S8B C8B 109.6(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 F3 1.313(14) C1 F2 1.321(14) C1 F1 1.335(13) C1 S1 1.829(13) C2 F5 1.328(12) C2 F6 1.329(13) C2 F4 1.337(13) C2 S2 1.828(13) C3 F8 1.281(15) C3 F7 1.311(16) C3 F9 1.407(16) C3 S3 1.817(15) C4 F12 1.276(14) C4 F10 1.301(14) C4 F11 1.365(15) C4 S4 1.814(12) C5 F15 1.318(15) C5 F13 1.352(13) C5 F14 1.369(13) C5 S5 1.804(12) C6 F16 1.306(13) C6 F18 1.318(13) C6 F17 1.348(12) C6 S6 1.836(11) C7 F20 1.311(18) C7 F21 1.317(15) C7 F19 1.335(15) C7 S7 1.854(17) C8A F22A 1.36(3) C8A F24A 1.37(3) C8A F23A 1.38(4) C8A S8A 1.79(3) C8B F24B 1.26(4) C8B F23B 1.27(6) C8B F22B 1.34(4) C8B S8B 1.84(4) C9 C10 1.484(17) C9 N5 1.527(16) C9 H9A 0.9900 C9 H9B 0.9900 C10 C11 1.63(2) C10 H10A 0.9900 C10 H10B 0.9900 C11 C12 1.49(2) C11 H11A 0.9900 C11 H11B 0.9900 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13A C14A 1.531(13) C13A N5 1.539(12) C13A H13A 0.9900 C13A H13B 0.9900 C14A C15A 1.542(12) C14A H14A 0.9900 C14A H14B 0.9900 C15A C16A 1.51(3) C15A H15A 0.9900 C15A H15B 0.9900 C16A H16A 0.9800 C16A H16B 0.9800 C16A H16C 0.9800 C17A C18A 1.49(5) C17A N5 1.57(3) C17A H17A 0.9900 C17A H17B 0.9900 C18A C20A 1.41(5) C18A H18A 0.9900 C18A H18B 0.9900 C19A C20A 1.47(5) C19A H19A 0.9800 C19A H19B 0.9800 C19A H19C 0.9800 C20A H20A 0.9900 C20A H20B 0.9900 C13B C14B 1.531(13) C13B N5 1.551(13) C13B H13C 0.9900 C13B H13D 0.9900 C14B C15B 1.538(13) C14B H14C 0.9900 C14B H14D 0.9900 C15B C16B 1.49(4) C15B H15C 0.9900 C15B H15D 0.9900 C16B H16D 0.9800 C16B H16E 0.9800 C16B H16F 0.9800 C17B C18B 1.36(4) C17B N5 1.540(13) C17B H17C 0.9900 C17B H17D 0.9900 C18B C19B 1.55(4) C18B H18C 0.9900 C18B H18D 0.9900 C19B C20B 1.53(4) C19B H19D 0.9900 C19B H19E 0.9900 C20B H20C 0.9800 C20B H20D 0.9800 C20B H20E 0.9800 C21 N5 1.494(16) C21 C22 1.499(16) C21 H21A 0.9900 C21 H21B 0.9900 C22 C23 1.533(18) C22 H22A 0.9900 C22 H22B 0.9900 C23 C24 1.548(17) C23 H23A 0.9900 C23 H23B 0.9900 C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 C26 1.518(13) C25 N6 1.523(11) C25 H25A 0.9900 C25 H25B 0.9900 C26 C27 1.506(14) C26 H26A 0.9900 C26 H26B 0.9900 C27 C28 1.520(15) C27 H27A 0.9900 C27 H27B 0.9900 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C29 N6 1.515(11) C29 C30 1.523(13) C29 H29A 0.9900 C29 H29B 0.9900 C30 C31 1.506(13) C30 H30A 0.9900 C30 H30B 0.9900 C31 C32 1.499(14) C31 H31A 0.9900 C31 H31B 0.9900 C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 C33 C34 1.517(13) C33 N6 1.519(11) C33 H33A 0.9900 C33 H33B 0.9900 C34 C35 1.537(13) C34 H34A 0.9900 C34 H34B 0.9900 C35 C36 1.498(15) C35 H35A 0.9900 C35 H35B 0.9900 C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 C37 C38 1.521(12) C37 N6 1.527(11) C37 H37A 0.9900 C37 H37B 0.9900 C38 C39 1.525(14) C38 H38A 0.9900 C38 H38B 0.9900 C39 C40 1.495(14) C39 H39A 0.9900 C39 H39B 0.9900 C40 H40A 0.9800 C40 H40B 0.9800 C40 H40C 0.9800 C41 C42 1.524(12) C41 N7 1.539(12) C41 H41A 0.9900 C41 H41B 0.9900 C42 C43 1.516(12) C42 H42A 0.9900 C42 H42B 0.9900 C43 C44 1.531(13) C43 H43A 0.9900 C43 H43B 0.9900 C44 H44A 0.9800 C44 H44B 0.9800 C44 H44C 0.9800 C45 C46 1.510(14) C45 N7 1.517(12) C45 H45A 0.9900 C45 H45B 0.9900 C46 C47 1.526(16) C46 H46A 0.9900 C46 H46B 0.9900 C47 C48 1.510(15) C47 H47A 0.9900 C47 H47B 0.9900 C48 H48A 0.9800 C48 H48B 0.9800 C48 H48C 0.9800 C49 C50 1.520(13) C49 N7 1.522(12) C49 H49A 0.9900 C49 H49B 0.9900 C50 C51 1.508(13) C50 H50A 0.9900 C50 H50B 0.9900 C51 C52 1.520(15) C51 H51A 0.9900 C51 H51B 0.9900 C52 H52A 0.9800 C52 H52B 0.9800 C52 H52C 0.9800 C53 C54 1.502(14) C53 N7 1.549(13) C53 H53A 0.9900 C53 H53B 0.9900 C54 C55 1.520(14) C54 H54A 0.9900 C54 H54B 0.9900 C55 C56 1.529(18) C55 H55A 0.9900 C55 H55B 0.9900 C56 H56A 0.9800 C56 H56B 0.9800 C56 H56C 0.9800 C57 C58 1.495(17) C57 N8 1.545(13) C57 H57A 0.9900 C57 H57B 0.9900 C58 C59 1.591(17) C58 H58A 0.9900 C58 H58B 0.9900 C59 C60 1.45(2) C59 H59A 0.9900 C59 H59B 0.9900 C60 H60A 0.9800 C60 H60B 0.9800 C60 H60C 0.9800 C61 C62 1.517(14) C61 N8 1.525(11) C61 H61A 0.9900 C61 H61B 0.9900 C62 C63 1.521(14) C62 H62A 0.9900 C62 H62B 0.9900 C63 C64 1.517(16) C63 H63A 0.9900 C63 H63B 0.9900 C64 H64A 0.9800 C64 H64B 0.9800 C64 H64C 0.9800 C65 N8 1.527(11) C65 C66 1.528(13) C65 H65A 0.9900 C65 H65B 0.9900 C66 C67 1.541(14) C66 H66A 0.9900 C66 H66B 0.9900 C67 C68 1.516(17) C67 H67A 0.9900 C67 H67B 0.9900 C68 H68A 0.9800 C68 H68B 0.9800 C68 H68C 0.9800 C69 C70 1.485(15) C69 N8 1.506(13) C69 H69A 0.9900 C69 H69B 0.9900 C70 C71 1.512(15) C70 H70A 0.9900 C70 H70B 0.9900 C71 C72 1.528(17) C71 H71A 0.9900 C71 H71B 0.9900 C72 H72A 0.9800 C72 H72B 0.9800 C72 H72C 0.9800 N1 S1 1.571(10) N1 S2 1.595(10) N2 S3 1.488(11) N2 S4 1.659(12) N3 S6 1.589(9) N3 S5 1.591(8) N4 S7 1.581(9) N4 S8B 1.582(17) N4 S8A 1.632(13) O1 S1 1.431(9) O2 S1 1.437(9) O3 S2 1.424(8) O4 S2 1.427(8) O5 S3 1.472(11) O6 S3 1.395(11) O7 S4 1.372(10) O8 S4 1.410(9) O9 S5 1.451(7) O10 S5 1.438(8) O11 S6 1.421(8) O12 S6 1.427(8) O13 S7 1.451(9) O14 S7 1.458(8) O15A S8A 1.44(2) O16A S8A 1.43(2) O15B S8B 1.47(3) O16B S8B 1.45(3)