#------------------------------------------------------------------------------ #$Date: 2019-11-10 19:05:29 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225984 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/59/4515904.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_4515904 loop_ _publ_author_name 'Greenlee, Andrew J.' 'Ofosu, Charles K.' 'Xiao, Qifan' 'Modan, Mohammed M.' 'Janzen, Daron E.' 'Cao, Dennis D.' _publ_section_title ; Pyridinium-Functionalized Pyromellitic Diimides with Stabilized Radical Anion States. ; _journal_issue 1 _journal_name_full 'ACS omega' _journal_page_first 240 _journal_page_last 245 _journal_paper_doi 10.1021/acsomega.7b01887 _journal_volume 3 _journal_year 2018 _chemical_formula_moiety 'C41 H45 N4 O4, F6 P' _chemical_formula_sum 'C41 H45 F6 N4 O4 P' _chemical_formula_weight 802.78 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'I -2ya' _space_group_name_H-M_alt 'I 1 a 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 103.694(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.0575(14) _cell_length_b 17.6855(19) _cell_length_c 17.644(2) _cell_measurement_reflns_used 16720 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.50 _cell_measurement_theta_min 3.19 _cell_volume 3958.7(8) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 6.849 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_unetI/netI 0.0376 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 17277 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.351 _diffrn_reflns_theta_min 3.194 _exptl_absorpt_coefficient_mu 0.144 _exptl_absorpt_correction_T_max 0.933 _exptl_absorpt_correction_T_min 0.765 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.347 _exptl_crystal_description prism _exptl_crystal_F_000 1680 _exptl_crystal_size_max 0.640 _exptl_crystal_size_mid 0.600 _exptl_crystal_size_min 0.480 _refine_diff_density_max 0.404 _refine_diff_density_min -0.228 _refine_diff_density_rms 0.043 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.3(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 506 _refine_ls_number_reflns 3624 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0520 _refine_ls_R_factor_gt 0.0465 _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^)+(0.0700P)^2^+2.7895P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1179 _refine_ls_wR_factor_ref 0.1218 _reflns_Friedel_coverage 0.998 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 3285 _reflns_number_total 3624 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao7b01887_si_002.cif _cod_data_source_block shelxl _cod_original_cell_volume 3958.8(8) _cod_original_sg_symbol_H-M 'I a' _cod_database_code 4515904 _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 0.913 _shelx_estimated_absorpt_t_max 0.934 _shelxl_version_number 2013-3 _shelx_res_file ; TITL User-defined CELL 0.71075 13.05750 17.68550 17.64440 90.00000 103.69400 90.00000 ZERR 4 0.00143 0.00194 0.00245 0.00000 0.00930 0.00000 LATT -2 SYMM .50+X, -Y, +Z SFAC C H F N O P UNIT 164 180 24 16 16 4 L.S. 25 FMAP 2 PLAN -10 TWIN WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -100.0 ACTA SIZE 0.480 0.600 0.640 WGHT 0.070000 2.789500 BASF 0.33450 FVAR 0.47158 P1 6 0.867757 0.691375 0.589527 11.00000 0.08430 0.04449 = 0.04278 -0.00024 0.01509 -0.01600 F1 3 0.841822 0.608838 0.568134 11.00000 0.40456 0.07829 = 0.07157 -0.02285 0.03862 -0.11571 F2 3 0.904423 0.776082 0.614269 11.00000 0.12561 0.05782 = 0.05651 -0.00458 0.03978 -0.02563 F3 3 0.970209 0.683416 0.557887 11.00000 0.13631 0.14798 = 0.13203 -0.04790 0.04907 0.04098 F4 3 0.769512 0.706973 0.622751 11.00000 0.11800 0.26964 = 0.11490 -0.05638 0.07611 -0.09796 F5 3 0.927342 0.667191 0.674600 11.00000 0.29065 0.06496 = 0.05585 -0.00700 -0.01381 0.03447 F6 3 0.811657 0.721816 0.505583 11.00000 0.09519 0.11446 = 0.05440 0.00713 -0.00346 -0.01110 O1 5 0.597880 0.719856 0.241187 11.00000 0.02069 0.04590 = 0.06044 -0.02390 0.00507 -0.00743 O2 5 1.002000 0.584836 0.217083 11.00000 0.02973 0.02446 = 0.03242 -0.00615 0.00855 -0.00027 O3 5 1.189156 0.761019 0.383831 11.00000 0.02287 0.03857 = 0.04076 -0.01464 0.00482 -0.00103 O4 5 0.772449 0.911892 0.392104 11.00000 0.02528 0.02638 = 0.03422 -0.01031 0.00786 -0.00219 N1 4 0.659528 0.822958 0.320897 11.00000 0.02074 0.02634 = 0.02891 -0.00528 0.00488 0.00114 N2 4 1.120090 0.667761 0.293272 11.00000 0.02050 0.02199 = 0.02852 -0.00499 0.00706 0.00225 N3 4 1.001774 0.857843 0.416224 11.00000 0.02037 0.01958 = 0.02493 -0.00322 0.00715 -0.00212 N4 4 1.168303 1.013867 0.573066 11.00000 0.04137 0.03377 = 0.02369 -0.00549 0.00743 -0.01902 C1 1 0.668976 0.755432 0.280739 11.00000 0.02549 0.02974 = 0.03586 -0.00694 0.00874 -0.00133 C2 1 0.784047 0.739811 0.296602 11.00000 0.02451 0.02577 = 0.02845 -0.00512 0.00664 -0.00465 C3 1 0.835588 0.683278 0.266412 11.00000 0.02606 0.02880 = 0.02998 -0.00952 0.00595 -0.00548 AFIX 43 H3 2 0.798978 0.643871 0.234583 11.00000 -1.20000 AFIX 0 C4 1 0.943883 0.688159 0.285784 11.00000 0.02908 0.02254 = 0.02017 -0.00043 0.00622 -0.00084 C5 1 1.020286 0.639180 0.259089 11.00000 0.02611 0.02224 = 0.02329 0.00162 0.00828 -0.00122 C6 1 1.115084 0.729130 0.343250 11.00000 0.02052 0.02307 = 0.02634 -0.00299 0.00564 0.00066 C7 1 0.999388 0.744413 0.333818 11.00000 0.02116 0.02694 = 0.02023 -0.00073 0.00730 -0.00224 C8 1 0.947095 0.800613 0.365077 11.00000 0.02492 0.02275 = 0.01910 -0.00242 0.00770 -0.00330 C9 1 0.837878 0.796849 0.344359 11.00000 0.02187 0.02094 = 0.02134 -0.00201 0.00707 0.00078 C10 1 0.757537 0.852019 0.358240 11.00000 0.02337 0.02555 = 0.02219 -0.00094 0.00986 -0.00115 C11 1 0.980677 0.867508 0.487428 11.00000 0.01933 0.02675 = 0.02826 -0.00130 0.00657 -0.00279 AFIX 43 H11 2 0.928299 0.836825 0.501376 11.00000 -1.20000 AFIX 0 C12 1 1.031892 0.919468 0.539178 11.00000 0.02431 0.02815 = 0.02104 -0.00554 0.00624 -0.00505 AFIX 43 H12 2 1.013717 0.925509 0.587873 11.00000 -1.20000 AFIX 0 C13 1 1.113054 0.965238 0.521003 11.00000 0.02435 0.02057 = 0.02766 -0.00021 0.00097 -0.00175 C14 1 1.131393 0.954946 0.445146 11.00000 0.02672 0.02428 = 0.02995 -0.00015 0.00984 -0.00560 AFIX 43 H14 2 1.182656 0.985180 0.429188 11.00000 -1.20000 AFIX 0 C15 1 1.076907 0.902822 0.395678 11.00000 0.02548 0.02628 = 0.02484 0.00195 0.01017 0.00178 AFIX 43 H15 2 1.090758 0.897059 0.345508 11.00000 -1.20000 AFIX 0 C16 1 1.263942 1.050712 0.562035 11.00000 0.05094 0.06354 = 0.03468 -0.00538 0.00701 -0.03915 AFIX 33 H16A 2 1.292505 1.021897 0.524273 11.00000 -1.20000 H16B 2 1.316345 1.052752 0.611972 11.00000 -1.20000 H16C 2 1.247090 1.102185 0.542464 11.00000 -1.20000 AFIX 0 C17 1 1.141581 1.031480 0.646490 11.00000 0.05944 0.03523 = 0.03009 -0.00605 0.01401 -0.02097 AFIX 33 H17A 2 1.070221 1.013324 0.644999 11.00000 -1.20000 H17B 2 1.144616 1.086324 0.654653 11.00000 -1.20000 H17C 2 1.191882 1.006671 0.689339 11.00000 -1.20000 AFIX 0 C18 1 0.564174 0.866525 0.315148 11.00000 0.01907 0.02907 = 0.04388 -0.01221 0.00492 -0.00186 C19 1 0.508053 0.857564 0.372768 11.00000 0.02387 0.03829 = 0.05156 -0.01657 0.01421 -0.00664 C20 1 0.420774 0.904159 0.368029 11.00000 0.02879 0.06454 = 0.07822 -0.03684 0.02300 -0.00836 AFIX 43 H20 2 0.380326 0.899870 0.406051 11.00000 -1.20000 AFIX 0 C21 1 0.392609 0.956033 0.309262 11.00000 0.02829 0.05432 = 0.09888 -0.03871 -0.00283 0.01029 AFIX 43 H21 2 0.333160 0.987472 0.307728 11.00000 -1.20000 AFIX 0 C22 1 0.448337 0.964077 0.251817 11.00000 0.03798 0.03169 = 0.08184 -0.01253 -0.00499 0.00483 AFIX 43 H22 2 0.426625 1.000244 0.211393 11.00000 -1.20000 AFIX 0 C23 1 0.536113 0.918934 0.253721 11.00000 0.02835 0.02874 = 0.05030 -0.00988 -0.00384 0.00112 C24 1 0.538942 0.797946 0.436814 11.00000 0.03444 0.06661 = 0.03887 -0.00818 0.01552 -0.01300 AFIX 13 H24 2 0.617371 0.792387 0.449470 11.00000 -1.20000 AFIX 0 C25 1 0.506535 0.819712 0.511718 11.00000 0.12141 0.07375 = 0.06274 -0.02415 0.05300 -0.04310 AFIX 33 H25A 2 0.430869 0.810720 0.505085 11.00000 -1.20000 H25B 2 0.521885 0.873345 0.522958 11.00000 -1.20000 H25C 2 0.546086 0.789018 0.555113 11.00000 -1.20000 AFIX 0 C26 1 0.490978 0.722533 0.408334 11.00000 0.07345 0.04946 = 0.05353 -0.00687 0.01275 -0.00311 AFIX 33 H26A 2 0.414035 0.725863 0.398491 11.00000 -1.20000 H26B 2 0.516795 0.683871 0.448051 11.00000 -1.20000 H26C 2 0.510936 0.708860 0.359954 11.00000 -1.20000 AFIX 0 C27 1 0.597611 0.926306 0.191212 11.00000 0.04539 0.04980 = 0.03890 0.00809 -0.00059 0.00224 AFIX 13 H27 2 0.665514 0.898372 0.209779 11.00000 -1.20000 AFIX 0 C28 1 0.537252 0.887936 0.116959 11.00000 0.09442 0.10690 = 0.05611 -0.02370 0.01569 -0.01546 AFIX 33 H28A 2 0.521685 0.835566 0.128523 11.00000 -1.20000 H28B 2 0.580007 0.888376 0.078193 11.00000 -1.20000 H28C 2 0.471139 0.915121 0.096276 11.00000 -1.20000 AFIX 0 C29 1 0.624658 1.007929 0.176875 11.00000 0.07684 0.07260 = 0.09050 0.02591 0.01510 -0.01176 AFIX 33 H29A 2 0.559518 1.036759 0.157964 11.00000 -1.20000 H29B 2 0.666808 1.009388 0.137737 11.00000 -1.20000 H29C 2 0.665069 1.030214 0.225688 11.00000 -1.20000 AFIX 0 C30 1 1.217468 0.632570 0.284990 11.00000 0.02106 0.02642 = 0.04056 -0.01338 0.00443 -0.00014 C31 1 1.257274 0.573520 0.334170 11.00000 0.03600 0.03110 = 0.04726 -0.00630 -0.00597 0.00294 C32 1 1.353645 0.542282 0.324681 11.00000 0.04286 0.03127 = 0.09468 -0.01301 -0.01532 0.00933 AFIX 43 H32 2 1.386010 0.502262 0.357707 11.00000 -1.20000 AFIX 0 C33 1 1.400534 0.569429 0.268134 11.00000 0.03209 0.05359 = 0.10920 -0.03585 0.01677 -0.00355 AFIX 43 H33 2 1.464836 0.547552 0.262649 11.00000 -1.20000 AFIX 0 C34 1 1.357399 0.626444 0.220194 11.00000 0.03679 0.04663 = 0.08500 -0.02308 0.02878 -0.00229 AFIX 43 H34 2 1.391859 0.643809 0.181710 11.00000 -1.20000 AFIX 0 C35 1 1.263643 0.660108 0.226153 11.00000 0.03120 0.03215 = 0.04942 -0.02273 0.01812 -0.01028 C36 1 1.205538 0.543487 0.395210 11.00000 0.05951 0.04601 = 0.05787 0.01319 -0.00357 0.00477 AFIX 13 H36 2 1.133152 0.565723 0.385092 11.00000 -1.20000 AFIX 0 C37 1 1.193600 0.457680 0.392676 11.00000 0.08667 0.06031 = 0.07449 0.01854 -0.00514 -0.01752 AFIX 33 H37A 2 1.157929 0.441910 0.339765 11.00000 -1.20000 H37B 2 1.151773 0.441886 0.429278 11.00000 -1.20000 H37C 2 1.263426 0.434106 0.407356 11.00000 -1.20000 AFIX 0 C38 1 1.265498 0.568530 0.478240 11.00000 0.15523 0.07857 = 0.06046 0.00067 0.00593 -0.03629 AFIX 33 H38A 2 1.335788 0.545549 0.490956 11.00000 -1.20000 H38B 2 1.226272 0.552113 0.516298 11.00000 -1.20000 H38C 2 1.272266 0.623727 0.479856 11.00000 -1.20000 AFIX 0 C39 1 1.216546 0.724671 0.172417 11.00000 0.04223 0.04825 = 0.04435 -0.00595 0.01873 -0.00992 AFIX 13 H39 2 1.138449 0.723754 0.166366 11.00000 -1.20000 AFIX 0 C40 1 1.257886 0.800666 0.209442 11.00000 0.09310 0.03953 = 0.05271 -0.00707 0.02716 -0.00942 AFIX 33 H40A 2 1.240975 0.805444 0.260461 11.00000 -1.20000 H40B 2 1.224594 0.842056 0.175488 11.00000 -1.20000 H40C 2 1.334476 0.803002 0.216007 11.00000 -1.20000 AFIX 0 C41 1 1.237844 0.721111 0.090780 11.00000 0.08539 0.06892 = 0.05050 -0.01468 0.03183 -0.03116 AFIX 33 H41A 2 1.312585 0.731312 0.094261 11.00000 -1.20000 H41B 2 1.194698 0.759070 0.057241 11.00000 -1.20000 H41C 2 1.219874 0.670673 0.068602 11.00000 -1.20000 AFIX 0 HKLF 4 REM User-defined REM R1 = 0.0465 for 3285 Fo > 4sig(Fo) and 0.0520 for all 3624 data REM 506 parameters refined using 2 restraints END WGHT 0.0694 2.8230 REM Instructions for potential hydrogen bonds HTAB C11 F2 HTAB C11 F6 EQIV $1 x, -y+3/2, z+1/2 HTAB C12 O2_$1 EQIV $2 x+1/2, -y+2, z HTAB C14 O4_$2 HTAB C16 O4_$2 HTAB C17 O2_$1 REM Highest difference peak 0.404, deepest hole -0.228, 1-sigma level 0.043 Q1 1 0.7401 0.6425 0.5459 11.00000 0.05 0.40 Q2 1 0.7660 0.6889 0.5241 11.00000 0.05 0.31 Q3 1 0.8525 0.5945 0.5795 11.00000 0.05 0.29 Q4 1 0.9781 0.6861 0.6364 11.00000 0.05 0.24 Q5 1 0.8233 0.7789 0.5859 11.00000 0.05 0.24 Q6 1 0.9196 0.6365 0.5640 11.00000 0.05 0.22 Q7 1 0.8484 0.6747 0.6527 11.00000 0.05 0.22 Q8 1 0.8929 0.5961 0.5410 11.00000 0.05 0.21 Q9 1 1.0583 0.7467 0.3359 11.00000 0.05 0.21 Q10 1 0.9633 0.7188 0.6197 11.00000 0.05 0.20 ; _shelx_res_checksum 8443 _shelx_hkl_file ; -1 2 -1 7824.23 79.84 -2 0 0 10.77 0.33 0 2 -2 549.90 6.39 -2 -1 1 8055.79 71.33 -1 1 -2 1471.15 14.91 2 0 -2 1461.26 16.83 -1 0 3 2.38 0.70 0 3 -1 796.03 10.34 0 -1 3 2143.62 20.77 1 3 0 3465.85 32.96 2 1 1 985.83 12.51 -2 -2 0 2387.25 12.88 2 2 -2 342.25 5.54 1 2 -3 9676.47 111.01 -1 0 -3 -0.13 0.57 -1 3 2 675.90 9.30 2 1 -3 6654.96 73.08 -2 0 -2 1510.44 14.60 0 -4 0 457.82 6.24 2 3 -1 1094.27 12.03 3 0 -1 5.56 1.25 -1 3 -2 6900.39 83.76 0 0 -4 7020.95 84.03 -1 1 4 7044.52 77.78 -1 2 -3 1413.01 19.33 1 -4 -1 4533.51 52.45 3 -1 0 5566.71 67.50 0 3 -321867.96 282.62 -3 -1 2 9357.97 99.63 2 -3 1 716.86 7.22 2 0 -4 850.38 12.39 1 4 1 7417.53 101.19 0 4 -2 383.48 7.04 3 -2 -1 1009.01 12.10 3 0 1 9.15 0.50 3 0 -3 7.13 1.05 0 2 4 2168.53 24.07 2 3 -3 2147.40 27.52 -2 1 -3 1084.39 14.85 -1 1 -4 3329.92 36.93 2 2 -4 1133.55 16.92 2 -4 0 5026.77 61.10 3 -2 1 6910.92 69.57 3 2 -3 1030.09 13.36 1 0 -5 -1.08 1.26 1 3 -415318.90 211.24 2 4 -2 503.46 7.77 1 4 -3 2966.78 41.00 0 5 1 340.36 4.07 3 3 0 6328.12 87.17 -3 3 2 4.50 1.57 -3 1 -2 497.67 8.73 -1 5 0 1227.38 20.62 3 1 -4 2619.70 34.80 0 1 5 1696.02 23.45 2 1 -5 697.92 11.93 -1 -2 5 1517.06 19.55 -1 -4 -3 2199.72 25.94 -1 5 2 512.31 9.83 4 0 -2 3400.75 35.86 -2 0 -4 5813.35 70.71 4 1 -1 24.85 0.87 -2 3 -3 558.85 9.78 1 3 4 192.69 4.44 2 4 2 1030.08 18.53 4 0 0 1118.99 17.98 -1 0 -5 0.05 0.89 2 -5 -1 415.51 7.31 3 -4 -1 774.40 9.38 1 -5 2 4931.56 35.85 0 4 -4 936.15 15.76 -3 0 -3 1.40 0.83 4 -1 -3 1212.46 19.68 -3 0 5 0.55 0.97 -4 2 2 46.09 2.14 -2 2 -4 3217.66 45.31 0 5 -3 827.94 14.71 -3 3 -2 300.03 6.79 -4 2 0 1245.03 20.64 -2 5 -1 4302.94 68.80 3 3 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57.81 6.16 -3 5 -16 49.31 4.45 -4 14 12 3.22 2.94 11 9 -10 1.36 3.27 -2 -11 15 185.19 8.99 11 3 -14 124.70 11.36 5 16 5 8.51 4.87 -12 1 -5 103.94 9.77 -9 14 1 130.10 12.64 8 -3 -17 -0.02 4.46 5 17 2 50.26 7.77 2 9 15 77.38 8.19 8 -15 -5 22.69 5.71 0 -2 18 27.62 5.18 0 13 -13 -4.72 3.88 -1 18 5 6.30 5.32 0 14 12 70.63 6.15 8 8 10 -0.66 4.12 -9 14 5 82.13 9.83 11 -11 -6 81.70 6.89 9 -5 10 95.69 7.93 7 -15 -8 25.01 5.72 -1 -16 -9 37.64 4.72 3 5 -18 62.21 7.85 -4 11 15 286.24 13.33 13 -5 -8 93.63 8.16 10 3 9 240.02 16.04 13 4 -9 132.61 11.85 -12 4 12 6.66 4.23 -4 2 -16 8.08 4.50 -13 1 -2 26.21 6.18 -3 -8 -15 17.15 3.89 -1 10 -15 28.38 5.32 6 4 14 3.05 5.67 -6 7 -13 2.90 4.97 -10 12 8 98.78 11.44 -9 10 -7 28.34 6.85 -10 13 3 156.56 15.32 0 12 -14 28.64 6.50 10 -6 8 235.09 13.94 -7 4 -13 60.86 6.52 4 17 -7 10.18 5.83 -13 -5 0 17.23 5.04 9 11 6 31.51 6.56 1 -17 -8 72.59 6.49 9 0 11 -2.41 4.27 -11 6 13 63.08 5.82 12 -9 -1 9.39 3.13 0 -15 11 10.68 4.27 5 7 14 290.59 16.50 4 -18 -2 291.35 15.51 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36.17 9.25 -13 2 -5 21.06 6.86 3 1 -20 23.77 8.24 3 -9 16 32.40 4.91 1 -20 1 223.00 15.39 -3 19 -4 32.00 8.41 -11 -8 -7 61.35 8.22 4 -12 -16 161.12 14.68 10 14 -8 47.62 6.83 5 -6 -19 22.18 7.02 11 -13 0 2.79 4.42 1 17 10 17.76 3.93 -14 0 -2 168.00 15.58 0 -20 -2 136.84 9.45 3 19 -6 35.50 7.77 12 10 -10 7.36 4.56 0 -14 -14 61.76 5.54 9 -16 -3 8.40 5.35 11 4 9 22.87 8.77 -10 -6 -10 68.59 7.58 0 -15 13 3.42 3.84 7 -4 -19 80.93 9.61 8 -16 -8 14.85 6.26 9 -10 -15 10.49 5.58 4 -19 -5 58.30 7.37 6 8 -18 25.30 8.77 -1 -19 -6 80.94 8.09 -12 -3 15 24.77 5.55 14 1 -11 1.02 4.48 13 5 4 6.54 6.34 6 17 5 29.94 6.15 1 18 -9 18.40 6.90 -8 -1 19 -5.19 3.65 7 -13 -14 77.14 9.06 9 9 10 43.33 8.61 9 13 -12 9.79 4.92 7 0 15 -7.97 6.21 2 0 -20 47.30 8.61 1 -11 16 28.73 4.05 -14 -5 9 69.54 8.00 4 -2 -20 7.48 5.72 6 18 2 12.09 4.96 -3 -9 18 48.72 7.08 -8 17 3 78.82 10.78 10 -11 -13 64.04 7.63 13 -9 -8 18.24 4.58 8 -8 12 35.61 5.07 10 3 11 4.78 5.10 5 -19 -2 24.62 5.74 8 -6 -18 22.45 5.96 7 -12 -15 11.80 6.12 5 1 -20 14.29 7.81 10 10 -14 24.61 5.91 4 16 -12 15.85 4.79 6 -18 -6 114.09 10.09 -2 20 0 64.86 10.99 -6 0 -16 106.68 8.03 3 18 7 24.07 6.96 14 -4 -10 108.25 8.10 -1 -7 -18 120.43 10.04 -3 3 -18 2.85 4.42 12 12 -4 4.74 5.23 10 14 2 57.87 7.83 -14 2 -2 21.60 6.65 -8 -14 12 5.44 2.85 -9 -16 1 21.92 6.84 -6 -17 9 28.24 5.13 0 -13 -15 55.18 6.80 10 -15 -3 37.99 6.16 -14 6 8 7.66 5.22 0 8 18 53.42 8.44 14 -7 -5 58.95 6.62 -8 17 1 128.15 13.04 7 14 -13 70.22 9.08 0 -5 19 74.63 7.78 9 -5 12 55.88 4.95 -1 6 19 134.73 12.01 13 -4 -13 99.60 8.36 -8 0 -14 22.24 5.95 0 -16 -12 27.90 4.86 2 20 -2 64.28 10.11 -3 18 9 3.02 4.15 9 16 -5 54.53 6.64 13 -9 0 96.52 7.31 1 -20 -3 410.78 18.66 5 19 0 59.30 9.64 8 10 -16 7.49 4.69 4 18 6 -3.32 4.64 4 -19 3 0.01 4.08 10 -12 -12 20.23 4.88 -5 17 10 58.11 8.52 -4 5 -17 14.73 6.69 -12 6 14 35.39 5.69 -12 -11 -1 134.85 12.98 -7 -2 -15 112.85 10.23 -2 2 20 15.83 5.73 2 -17 -11 11.19 5.18 -9 -14 -5 100.66 9.12 -13 10 5 7.81 5.30 -2 18 -8 98.99 10.87 -5 14 -11 23.75 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76.17 8.79 10 11 7 22.39 7.93 -5 -3 20 46.28 6.43 -15 -1 6 23.34 6.40 13 4 5 17.29 6.39 14 7 -7 3.67 5.42 4 13 13 2.92 5.29 11 0 -17 19.18 5.43 -1 -9 18 0.50 3.63 7 18 -1 72.28 7.63 15 0 -3 -1.29 5.43 5 18 5 18.75 5.78 6 12 12 53.76 9.57 7 15 -12 23.75 5.93 0 12 16 22.90 5.80 -14 -5 -1 12.68 5.98 3 20 -1 5.09 4.99 -10 0 18 77.56 8.96 5 -12 13 13.81 4.38 -15 -2 5 25.24 5.97 14 6 0 8.71 6.13 10 10 8 21.78 7.04 -9 -5 18 115.60 9.70 9 0 13 -0.43 4.27 0 -20 4 111.81 9.49 6 13 -15 68.92 9.57 -10 13 11 32.30 6.93 -12 -2 -8 54.37 8.77 6 14 -14 30.13 6.90 11 -1 10 77.92 9.54 10 -12 6 21.08 5.57 -9 8 -11 41.18 7.21 -11 10 13 14.33 4.49 0 -17 -11 33.25 5.87 -15 0 7 -2.53 4.11 -6 -15 -9 39.84 6.37 6 -2 -20 8.20 5.49 -5 -2 -17 119.31 10.60 -8 -15 11 69.58 5.73 11 14 -3 101.06 10.21 1 -18 9 17.92 5.15 -7 13 -10 15.83 7.07 4 4 -20 32.57 7.17 13 10 -7 3.55 5.34 -2 1 -19 73.01 10.14 -4 -17 11 -1.92 3.19 8 -16 4 14.80 5.00 2 -20 -4 223.97 13.34 11 2 -17 45.50 7.79 -2 -9 -17 24.21 6.19 -11 11 12 13.22 3.42 7 -7 14 36.84 5.54 -6 -7 -15 1.67 3.52 14 0 -12 174.50 13.39 -11 9 14 11.29 3.50 8 17 1 7.35 5.19 -3 -14 -13 51.96 5.70 14 1 3 184.43 14.66 -15 2 3 21.00 4.94 14 4 2 27.70 7.08 3 15 12 7.76 5.75 11 14 -5 46.12 8.71 -7 17 -4 41.80 10.67 -7 14 -9 44.86 9.01 8 9 -17 0.60 5.12 7 12 11 59.46 9.41 -3 20 -1 86.36 13.09 -10 2 18 74.01 8.53 9 -16 1 13.35 5.00 -13 -10 1 63.80 9.50 5 -19 2 226.00 13.88 -4 -16 -10 44.48 6.37 -13 -1 -6 49.92 10.89 3 -20 -3 -0.30 4.15 9 -2 13 86.12 9.33 -6 -12 16 18.75 4.45 1 10 17 15.58 5.04 5 16 9 20.06 6.64 -14 -7 1 22.00 5.95 -12 0 16 105.51 9.00 6 15 -13 32.83 8.52 -12 -5 15 44.40 6.53 7 -10 -17 4.42 4.90 4 12 14 19.19 5.90 -10 -8 16 8.16 4.53 -15 2 7 41.93 6.31 7 -18 -5 17.16 5.83 15 -1 -2 8.00 5.18 13 3 -14 34.82 6.86 -7 -4 -15 16.69 5.63 -2 -4 20 22.75 6.47 3 14 -15 21.39 7.25 15 3 -4 55.64 9.82 3 15 -14 10.45 5.62 9 -16 -7 22.60 5.64 -10 9 -9 1.32 4.91 10 5 11 5.84 5.58 -1 -3 20 5.54 4.06 -15 3 6 -4.26 3.76 11 13 2 68.13 8.90 3 -13 14 2.41 4.74 14 -2 -12 30.67 7.48 6 4 16 61.65 8.99 -14 -8 4 7.65 4.67 -3 -8 -17 11.87 4.83 10 15 -7 9.22 5.04 -13 8 11 68.66 6.17 12 12 0 95.23 10.76 -6 11 -13 5.95 5.02 -9 15 -4 24.17 7.95 10 13 5 23.63 7.58 -8 -7 -13 52.39 7.63 -3 -5 -18 14.60 4.56 13 7 -12 20.07 7.55 5 -7 16 22.32 5.92 -2 18 10 11.11 5.50 -15 -1 8 14.29 4.87 -11 14 1 -2.71 5.27 3 16 11 17.37 6.47 11 -6 9 36.61 7.32 -9 8 17 -4.26 4.16 7 6 -19 27.77 7.12 4 0 18 62.05 8.05 7 18 1 17.52 7.19 -1 20 5 25.95 7.08 -4 19 7 26.76 7.36 -9 0 19 -4.50 4.26 -8 4 -14 110.61 11.13 11 -3 10 15.43 6.26 11 12 -11 16.11 5.84 -6 7 19 1.90 4.23 12 -2 -16 67.02 10.28 -1 -19 8 2.76 4.50 0 0 -20 45.85 9.14 5 11 14 7.27 5.28 -1 -15 14 17.33 3.70 -14 -8 6 48.02 6.21 11 -8 -15 20.80 5.81 -3 -13 16 35.58 5.51 -7 15 -8 77.66 10.61 12 12 -8 24.69 7.38 7 1 -20 53.35 10.70 -7 11 -12 60.84 8.76 -6 -16 -8 67.57 7.63 3 -16 -13 11.71 4.23 -2 -3 -19 74.23 8.10 3 -8 -19 37.79 7.35 4 10 -18 109.73 14.25 -1 14 15 73.08 7.45 10 -15 1 17.07 4.19 6 -18 4 20.18 5.37 13 -9 -10 40.36 6.37 -3 -5 20 40.78 6.34 8 17 -7 10.66 5.19 5 19 -6 16.18 8.85 -9 -15 10 46.43 4.67 7 16 -11 28.47 7.18 6 -19 -1 28.55 7.12 -14 -6 10 30.93 5.61 -14 3 -3 -1.96 6.43 2 10 -18 37.73 8.17 -15 0 1 0.35 3.92 5 -18 -9 25.63 5.23 6 -19 -3 49.27 7.74 -12 -9 -5 0.32 5.94 -13 -8 -3 4.79 5.55 0 11 -17 30.05 8.75 -8 -13 -9 53.55 7.77 -10 -14 10 26.00 4.57 -15 4 5 1.49 5.29 13 3 6 76.15 12.11 1 16 -13 2.62 5.43 4 2 18 32.12 6.46 -3 -19 -6 0.88 3.14 -6 11 17 42.94 6.10 9 2 -19 14.95 6.80 13 6 -13 30.33 6.77 8 -12 10 11.04 4.35 10 0 12 393.88 21.70 12 4 8 -1.32 4.92 6 18 -8 3.73 4.36 12 -10 4 3.47 3.06 0 2 -20 19.74 8.32 -14 5 11 29.89 5.46 13 7 4 -0.89 4.35 4 20 -2 30.12 9.67 -6 -4 20 25.01 6.16 -5 4 -17 228.04 16.66 8 5 -19 2.91 5.10 15 3 -2 117.00 12.26 -14 8 2 21.29 6.68 -6 -16 12 12.83 4.53 2 20 4 28.19 8.56 -3 -19 8 25.84 5.02 14 -7 -9 85.88 8.61 -2 -15 -13 2.27 3.99 0 18 10 4.89 3.94 -2 19 -7 18.82 7.48 -4 17 -9 0.61 4.44 11 -14 -7 33.75 6.25 -13 -11 4 41.41 8.11 4 -20 0 17.13 5.36 -12 8 -6 67.02 11.06 5 -5 -20 46.47 8.63 13 9 2 -5.65 5.21 -11 4 17 14.09 4.98 -2 -14 -14 13.67 3.85 15 0 -9 -3.97 4.27 3 12 15 62.43 7.76 1 20 5 14.45 8.24 -8 -14 -8 132.23 10.21 5 -8 -19 27.94 6.80 15 -2 -1 15.16 5.11 15 4 -3 4.11 6.36 4 -19 5 58.46 9.39 -8 16 10 -0.47 3.88 -4 -11 -15 61.64 7.29 1 13 -16 55.28 11.42 -10 -4 18 33.63 5.97 -15 -3 8 34.66 5.31 -10 8 -10 31.15 8.30 -5 -17 -8 23.79 6.76 9 4 13 9.23 5.41 5 -14 -15 39.27 7.45 3 -20 3 -8.21 4.91 0 7 -19 21.57 7.61 -9 7 -12 54.27 8.71 -10 2 -12 75.43 7.89 -3 17 -10 40.16 9.61 -2 16 -12 20.47 7.72 3 -20 -5 13.71 4.93 -12 13 3 23.68 8.12 -15 4 7 19.08 6.18 4 7 17 -1.31 4.52 8 -11 11 29.33 5.31 4 -18 -10 16.53 6.08 -3 -12 17 52.82 5.98 12 -9 -13 18.51 5.33 5 15 -14 15.94 7.71 -12 13 5 18.82 6.39 -10 14 -4 25.62 8.74 7 -3 -20 54.83 9.31 -13 11 6 15.92 5.92 12 -11 3 -0.68 3.54 -13 -10 9 22.12 4.38 12 10 -12 25.01 6.63 -1 -6 -19 13.07 5.32 -13 0 15 -0.00 3.36 8 8 -18 21.54 6.76 10 7 -17 49.81 8.60 3 17 -12 7.60 5.03 -7 -9 18 18.28 4.64 -13 6 -5 9.27 5.96 15 -2 -9 42.98 9.74 5 -13 -16 20.73 6.12 11 -13 -10 55.31 7.40 14 -4 -12 -6.69 3.99 6 10 14 31.36 7.41 -13 11 2 0.78 5.42 1 -17 -12 7.02 3.82 -14 0 -4 75.99 12.67 6 19 1 92.21 12.36 1 -19 8 15.27 5.27 -2 -13 -15 26.49 5.25 7 16 7 15.67 5.94 -14 8 8 4.98 4.92 -11 7 16 32.74 6.73 7 -10 13 9.37 4.61 6 -19 -5 30.49 8.53 -1 8 19 41.74 8.11 -4 20 4 29.05 7.39 -12 -4 16 13.50 5.25 14 -1 -13 7.60 5.50 -2 -20 6 20.21 4.83 -7 -18 7 8.20 3.98 12 -8 -14 33.44 6.80 13 5 -14 1.21 4.10 12 -7 7 21.49 4.95 15 -1 0 51.19 8.14 0 -20 -6 50.36 6.60 4 -6 -20 104.78 11.28 -13 10 -1 13.37 6.79 9 17 -2 20.94 6.37 -15 5 4 18.24 5.27 9 -17 -4 12.50 6.50 1 5 -20 15.62 6.98 13 2 -15 8.01 6.07 5 10 15 59.15 8.58 -15 -5 6 9.37 4.98 8 -17 3 42.42 6.90 11 11 6 -4.51 5.17 -8 15 -7 13.57 6.73 -11 14 -1 46.57 8.74 6 17 7 0.96 3.79 11 10 7 21.61 5.67 12 -11 -11 85.72 10.36 -1 9 -18 12.55 6.23 -14 -2 -4 71.58 9.47 -10 -16 4 70.46 7.66 5 -16 -13 14.13 6.12 14 -6 2 54.16 8.85 -5 19 -4 22.10 8.04 -14 -7 -1 3.46 5.46 3 0 19 28.86 5.78 2 -17 11 27.13 5.85 12 1 9 65.57 11.35 -4 -20 -2 56.98 6.42 14 9 -5 39.75 8.32 -9 -7 18 52.89 6.95 4 4 18 0.63 5.15 10 -16 -2 18.37 5.30 -2 -8 -18 37.34 7.24 -8 0 20 86.97 8.95 -9 4 19 32.41 6.46 -6 10 18 38.54 8.18 -9 -16 -3 74.26 8.72 11 5 10 11.53 7.45 0 -4 20 47.95 6.77 8 18 -2 72.31 8.70 12 -13 -1 11.08 4.64 1 -12 -17 29.94 8.95 0 -21 -1 51.67 6.75 7 -6 15 5.90 3.51 -2 -6 20 50.31 7.07 -1 -1 -20 52.62 9.91 5 12 -17 22.28 9.27 -15 1 10 41.07 6.10 -13 0 -7 2.84 4.11 -2 -19 9 19.21 5.44 9 -12 9 113.42 7.94 6 17 -11 35.67 8.16 2 -5 19 55.39 7.17 14 -9 -3 37.58 5.38 1 21 0 30.71 8.32 7 17 -10 50.99 7.64 -8 -10 -12 32.48 5.84 -7 -18 -3 27.22 6.18 11 -12 5 1.24 3.21 9 -13 8 57.74 6.60 8 -18 -4 33.42 7.12 3 11 16 10.95 4.88 -6 6 -16 5.41 5.71 12 13 -7 4.51 5.40 3 0 -21 2.33 5.34 14 -5 3 50.67 7.06 -15 4 1 -2.89 4.35 11 -9 8 5.78 2.93 4 -1 -21 7.67 5.72 10 -15 -9 3.35 4.53 12 -12 2 9.91 4.21 9 -16 -9 89.94 8.84 -3 2 -19 -4.26 4.17 -4 -9 19 62.08 8.11 0 -10 -18 17.97 5.16 -13 -5 -6 -0.01 6.13 14 8 0 90.85 13.54 7 -1 16 37.32 6.92 -4 18 -8 9.27 7.41 -1 -15 -14 3.26 3.25 8 2 -20 33.58 8.21 -8 -6 -14 39.11 7.65 -10 -4 -12 23.66 5.72 -12 7 15 13.87 4.55 1 21 -2 28.40 7.91 14 3 -13 -6.89 5.34 -2 -12 -16 -0.04 4.00 -3 18 -9 4.79 8.05 -15 -5 2 132.57 11.52 9 -11 10 11.78 4.23 11 1 -18 126.91 11.78 5 -20 -1 141.38 12.48 15 -3 0 43.83 8.76 11 0 11 -0.05 5.64 -9 -17 0 16.77 5.62 5 0 -21 -1.60 6.13 13 2 7 37.85 8.55 3 11 -18 14.20 8.21 -8 1 -15 13.24 4.12 -1 -16 -13 55.40 7.65 -13 11 8 8.12 6.28 -10 7 -11 38.56 7.56 -2 -9 19 8.45 5.56 4 10 16 15.28 6.43 0 -19 9 15.35 5.66 11 15 -4 24.53 6.26 -1 -18 11 10.67 5.38 14 -9 -7 33.82 5.77 -15 -4 9 47.58 6.49 -1 14 -15 48.98 7.06 10 16 -6 38.25 6.34 -3 18 11 8.73 5.16 5 -20 -3 24.01 5.95 3 -2 -21 -1.55 6.34 -9 17 6 23.94 9.82 6 -1 17 7.33 5.10 3 7 18 5.38 5.48 8 -18 0 33.98 6.19 -9 -14 -7 33.12 6.54 -2 -21 1 2.34 3.58 -15 0 -1 -5.17 4.15 -1 -21 -2 81.06 9.47 12 12 -10 21.07 6.48 -5 -18 -7 21.03 4.15 12 3 9 17.48 8.51 -15 -5 8 0.07 4.02 15 -6 -5 6.58 4.04 -9 -12 15 4.80 5.03 -9 -13 14 17.99 4.31 1 -20 -7 40.14 7.32 -12 -6 -8 9.74 5.15 -10 -15 -3 28.23 6.96 -11 -15 2 28.54 6.67 -13 -11 0 -2.70 3.91 12 -1 -17 16.72 5.88 -2 -1 21 19.49 5.84 -11 14 9 26.75 6.41 6 -6 -20 9.50 6.34 5 -17 -12 21.70 5.15 5 -6 17 6.34 4.20 10 1 -19 28.57 6.81 -1 -3 -20 1.97 4.49 11 -2 11 43.09 7.57 10 -16 0 59.57 7.44 -5 2 21 6.63 5.38 5 19 -8 27.07 6.28 15 3 -10 4.12 6.05 8 17 -9 19.37 5.67 0 21 -3 151.60 16.06 -7 5 20 30.95 8.29 7 -19 -2 71.07 7.91 13 4 -15 137.26 10.92 8 13 -15 13.71 6.18 -7 17 -6 12.37 6.11 -11 -13 -4 10.27 5.77 2 -21 1 67.43 8.53 -3 7 20 65.82 8.87 -8 16 -6 18.64 7.90 11 6 -17 8.70 7.03 -7 -9 -14 40.49 7.20 10 12 -14 18.82 5.15 6 9 15 2.77 6.71 -2 15 15 20.16 5.27 -2 -18 -10 58.33 7.44 14 -4 4 44.16 9.62 -15 6 3 33.35 6.79 -4 3 21 3.75 4.27 -1 -17 -12 52.93 6.24 15 2 1 46.00 7.63 10 -6 -18 18.74 7.83 -10 11 15 16.94 4.02 8 14 -14 9.06 5.37 11 8 9 2.01 5.61 6 -19 3 38.35 7.27 -9 1 -14 1.47 4.47 9 -11 -16 47.99 9.18 7 -8 -19 12.44 8.21 -9 6 -13 21.67 5.88 -7 -3 -16 93.53 9.95 5 20 1 26.56 8.29 -4 -20 6 9.46 5.74 5 11 -18 32.74 8.23 -2 -16 14 26.18 6.77 -14 -9 1 83.63 9.51 11 15 -6 56.78 8.17 9 10 11 13.79 6.10 9 14 -13 15.22 7.19 8 -12 -16 33.74 6.58 15 0 -11 1.54 4.74 4 -19 -9 50.57 7.07 14 7 -11 8.31 5.88 15 6 -7 21.03 7.56 8 18 -6 85.37 11.22 ; _shelx_hkl_checksum 22669 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y, z' 'x+1/2, y+1/2, z+1/2' 'x+1, -y+1/2, z+1/2' 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 P1 P 0.86776(13) 0.69137(8) 0.58953(8) 0.0572(4) Uani 1 1 d . . F1 F 0.8418(7) 0.6088(3) 0.5681(3) 0.188(4) Uani 1 1 d . . F2 F 0.9044(3) 0.77608(19) 0.61427(19) 0.0769(11) Uani 1 1 d . . F3 F 0.9702(5) 0.6834(3) 0.5579(3) 0.136(2) Uani 1 1 d . . F4 F 0.7695(4) 0.7070(4) 0.6228(3) 0.159(3) Uani 1 1 d . . F5 F 0.9273(6) 0.6672(3) 0.6746(3) 0.146(3) Uani 1 1 d . . F6 F 0.8117(3) 0.7218(3) 0.5056(2) 0.0916(13) Uani 1 1 d . . O1 O 0.5979(2) 0.71986(18) 0.2412(2) 0.0431(8) Uani 1 1 d . . O2 O 1.0020(2) 0.58484(15) 0.21708(15) 0.0287(6) Uani 1 1 d . . O3 O 1.1892(2) 0.76102(16) 0.38383(17) 0.0345(7) Uani 1 1 d . . O4 O 0.7724(2) 0.91189(15) 0.39210(16) 0.0285(6) Uani 1 1 d . . N1 N 0.6595(2) 0.82296(17) 0.32090(18) 0.0255(7) Uani 1 1 d . . N2 N 1.1201(2) 0.66776(17) 0.29327(18) 0.0235(6) Uani 1 1 d . . N3 N 1.0018(2) 0.85784(16) 0.41622(17) 0.0213(6) Uani 1 1 d . . N4 N 1.1683(3) 1.0139(2) 0.57307(19) 0.0330(8) Uani 1 1 d . . C1 C 0.6690(3) 0.7554(2) 0.2807(2) 0.0301(9) Uani 1 1 d . . C2 C 0.7840(3) 0.7398(2) 0.2966(2) 0.0262(8) Uani 1 1 d . . C3 C 0.8356(3) 0.6833(2) 0.2664(2) 0.0284(8) Uani 1 1 d . . H3 H 0.7990 0.6439 0.2346 0.034 Uiso 1 1 calc R U C4 C 0.9439(3) 0.6882(2) 0.2858(2) 0.0239(8) Uani 1 1 d . . C5 C 1.0203(3) 0.6392(2) 0.2591(2) 0.0235(8) Uani 1 1 d . . C6 C 1.1151(3) 0.7291(2) 0.3433(2) 0.0233(8) Uani 1 1 d . . C7 C 0.9994(3) 0.7444(2) 0.3338(2) 0.0224(7) Uani 1 1 d . . C8 C 0.9471(3) 0.8006(2) 0.3651(2) 0.0218(7) Uani 1 1 d . . C9 C 0.8379(3) 0.7968(2) 0.3444(2) 0.0211(7) Uani 1 1 d . . C10 C 0.7575(3) 0.8520(2) 0.3582(2) 0.0230(8) Uani 1 1 d . . C11 C 0.9807(3) 0.8675(2) 0.4874(2) 0.0246(8) Uani 1 1 d . . H11 H 0.9283 0.8368 0.5014 0.030 Uiso 1 1 calc R U C12 C 1.0319(3) 0.9195(2) 0.5392(2) 0.0244(8) Uani 1 1 d . . H12 H 1.0137 0.9255 0.5879 0.029 Uiso 1 1 calc R U C13 C 1.1131(3) 0.9652(2) 0.5210(2) 0.0251(8) Uani 1 1 d . . C14 C 1.1314(3) 0.9549(2) 0.4451(2) 0.0265(8) Uani 1 1 d . . H14 H 1.1827 0.9852 0.4292 0.032 Uiso 1 1 calc R U C15 C 1.0769(3) 0.9028(2) 0.3957(2) 0.0248(7) Uani 1 1 d . . H15 H 1.0908 0.8971 0.3455 0.030 Uiso 1 1 calc R U C16 C 1.2639(4) 1.0507(3) 0.5620(3) 0.0502(13) Uani 1 1 d . . H16A H 1.2925 1.0219 0.5243 0.060 Uiso 1 1 calc R U H16B H 1.3163 1.0528 0.6120 0.060 Uiso 1 1 calc R U H16C H 1.2471 1.1022 0.5425 0.060 Uiso 1 1 calc R U C17 C 1.1416(4) 1.0315(3) 0.6465(2) 0.0410(11) Uani 1 1 d . . H17A H 1.0702 1.0133 0.6450 0.049 Uiso 1 1 calc R U H17B H 1.1446 1.0863 0.6547 0.049 Uiso 1 1 calc R U H17C H 1.1919 1.0067 0.6893 0.049 Uiso 1 1 calc R U C18 C 0.5642(3) 0.8665(2) 0.3151(3) 0.0311(9) Uani 1 1 d . . C19 C 0.5081(3) 0.8576(3) 0.3728(3) 0.0370(10) Uani 1 1 d . . C20 C 0.4208(4) 0.9042(3) 0.3680(4) 0.0555(15) Uani 1 1 d . . H20 H 0.3803 0.8999 0.4061 0.067 Uiso 1 1 calc R U C21 C 0.3926(4) 0.9560(3) 0.3093(4) 0.0635(17) Uani 1 1 d . . H21 H 0.3332 0.9875 0.3077 0.076 Uiso 1 1 calc R U C22 C 0.4483(4) 0.9641(3) 0.2518(4) 0.0537(14) Uani 1 1 d . . H22 H 0.4266 1.0002 0.2114 0.064 Uiso 1 1 calc R U C23 C 0.5361(3) 0.9189(2) 0.2537(3) 0.0380(10) Uani 1 1 d . . C24 C 0.5389(4) 0.7979(3) 0.4368(3) 0.0455(11) Uani 1 1 d . . H24 H 0.6174 0.7924 0.4495 0.055 Uiso 1 1 calc R U C25 C 0.5065(6) 0.8197(4) 0.5117(4) 0.081(2) Uani 1 1 d . . H25A H 0.4309 0.8107 0.5051 0.097 Uiso 1 1 calc R U H25B H 0.5219 0.8733 0.5230 0.097 Uiso 1 1 calc R U H25C H 0.5461 0.7890 0.5551 0.097 Uiso 1 1 calc R U C26 C 0.4910(5) 0.7225(3) 0.4083(3) 0.0592(14) Uani 1 1 d . . H26A H 0.4140 0.7259 0.3985 0.071 Uiso 1 1 calc R U H26B H 0.5168 0.6839 0.4481 0.071 Uiso 1 1 calc R U H26C H 0.5109 0.7089 0.3600 0.071 Uiso 1 1 calc R U C27 C 0.5976(4) 0.9263(3) 0.1912(3) 0.0465(11) Uani 1 1 d . . H27 H 0.6655 0.8984 0.2098 0.056 Uiso 1 1 calc R U C28 C 0.5373(6) 0.8879(5) 0.1170(4) 0.086(2) Uani 1 1 d . . H28A H 0.5217 0.8356 0.1285 0.103 Uiso 1 1 calc R U H28B H 0.5800 0.8884 0.0782 0.103 Uiso 1 1 calc R U H28C H 0.4711 0.9151 0.0963 0.103 Uiso 1 1 calc R U C29 C 0.6247(6) 1.0079(4) 0.1769(4) 0.081(2) Uani 1 1 d . . H29A H 0.5595 1.0368 0.1580 0.097 Uiso 1 1 calc R U H29B H 0.6668 1.0094 0.1377 0.097 Uiso 1 1 calc R U H29C H 0.6651 1.0302 0.2257 0.097 Uiso 1 1 calc R U C30 C 1.2175(3) 0.6326(2) 0.2850(2) 0.0298(9) Uani 1 1 d . . C31 C 1.2573(3) 0.5735(2) 0.3342(3) 0.0408(10) Uani 1 1 d . . C32 C 1.3536(4) 0.5423(3) 0.3247(4) 0.0616(16) Uani 1 1 d . . H32 H 1.3860 0.5023 0.3577 0.074 Uiso 1 1 calc R U C33 C 1.4005(4) 0.5694(3) 0.2681(4) 0.0649(17) Uani 1 1 d . . H33 H 1.4648 0.5476 0.2626 0.078 Uiso 1 1 calc R U C34 C 1.3574(4) 0.6264(3) 0.2202(4) 0.0537(14) Uani 1 1 d . . H34 H 1.3919 0.6438 0.1817 0.064 Uiso 1 1 calc R U C35 C 1.2636(3) 0.6601(2) 0.2262(3) 0.0362(10) Uani 1 1 d . . C36 C 1.2055(4) 0.5435(3) 0.3952(3) 0.0574(14) Uani 1 1 d . . H36 H 1.1332 0.5657 0.3851 0.069 Uiso 1 1 calc R U C37 C 1.1936(6) 0.4577(4) 0.3927(4) 0.0779(19) Uani 1 1 d . . H37A H 1.1579 0.4419 0.3398 0.093 Uiso 1 1 calc R U H37B H 1.1518 0.4419 0.4293 0.093 Uiso 1 1 calc R U H37C H 1.2634 0.4341 0.4074 0.093 Uiso 1 1 calc R U C38 C 1.2655(7) 0.5685(4) 0.4782(4) 0.101(3) Uani 1 1 d . . H38A H 1.3358 0.5455 0.4910 0.122 Uiso 1 1 calc R U H38B H 1.2263 0.5521 0.5163 0.122 Uiso 1 1 calc R U H38C H 1.2723 0.6237 0.4799 0.122 Uiso 1 1 calc R U C39 C 1.2165(4) 0.7247(3) 0.1724(3) 0.0435(11) Uani 1 1 d . . H39 H 1.1384 0.7238 0.1664 0.052 Uiso 1 1 calc R U C40 C 1.2579(5) 0.8007(3) 0.2094(3) 0.0601(14) Uani 1 1 d . . H40A H 1.2410 0.8054 0.2605 0.072 Uiso 1 1 calc R U H40B H 1.2246 0.8421 0.1755 0.072 Uiso 1 1 calc R U H40C H 1.3345 0.8030 0.2160 0.072 Uiso 1 1 calc R U C41 C 1.2378(5) 0.7211(4) 0.0908(3) 0.0656(17) Uani 1 1 d . . H41A H 1.3126 0.7313 0.0943 0.079 Uiso 1 1 calc R U H41B H 1.1947 0.7591 0.0572 0.079 Uiso 1 1 calc R U H41C H 1.2199 0.6707 0.0686 0.079 Uiso 1 1 calc R U 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 P1 0.0843(10) 0.0445(7) 0.0428(7) -0.0002(6) 0.0151(7) -0.0160(7) F1 0.405(12) 0.078(3) 0.072(3) -0.023(2) 0.039(5) -0.116(5) F2 0.126(3) 0.0578(19) 0.057(2) -0.0046(15) 0.040(2) -0.026(2) F3 0.136(5) 0.148(5) 0.132(4) -0.048(4) 0.049(4) 0.041(4) F4 0.118(4) 0.270(8) 0.115(4) -0.056(5) 0.076(3) -0.098(5) F5 0.291(8) 0.065(3) 0.056(2) -0.007(2) -0.014(3) 0.034(4) F6 0.095(3) 0.114(3) 0.054(2) 0.007(2) -0.0035(19) -0.011(2) O1 0.0207(14) 0.0459(18) 0.060(2) -0.0239(16) 0.0051(14) -0.0074(13) O2 0.0297(14) 0.0245(13) 0.0324(14) -0.0061(11) 0.0086(11) -0.0003(11) O3 0.0229(14) 0.0386(16) 0.0408(16) -0.0146(13) 0.0048(12) -0.0010(12) O4 0.0253(14) 0.0264(13) 0.0342(14) -0.0103(12) 0.0079(11) -0.0022(11) N1 0.0207(15) 0.0263(16) 0.0289(16) -0.0053(13) 0.0049(12) 0.0011(13) N2 0.0205(15) 0.0220(15) 0.0285(16) -0.0050(12) 0.0071(13) 0.0022(12) N3 0.0204(14) 0.0196(15) 0.0249(15) -0.0032(12) 0.0072(12) -0.0021(11) N4 0.041(2) 0.0338(18) 0.0237(16) -0.0055(14) 0.0074(14) -0.0190(15) C1 0.025(2) 0.030(2) 0.036(2) -0.0069(17) 0.0087(17) -0.0013(16) C2 0.0245(19) 0.0258(19) 0.0284(19) -0.0051(15) 0.0066(15) -0.0047(15) C3 0.026(2) 0.029(2) 0.030(2) -0.0095(16) 0.0059(16) -0.0055(16) C4 0.029(2) 0.0225(18) 0.0202(17) -0.0004(14) 0.0062(14) -0.0008(15) C5 0.0261(19) 0.0222(18) 0.0233(18) 0.0016(15) 0.0083(15) -0.0012(15) C6 0.0205(18) 0.0231(19) 0.0263(19) -0.0030(15) 0.0056(15) 0.0007(15) C7 0.0212(18) 0.0269(19) 0.0202(17) -0.0007(14) 0.0073(14) -0.0022(14) C8 0.0249(19) 0.0227(18) 0.0191(16) -0.0024(14) 0.0077(14) -0.0033(14) C9 0.0219(18) 0.0209(17) 0.0213(17) -0.0020(14) 0.0071(14) 0.0008(14) C10 0.0234(19) 0.0255(19) 0.0222(18) -0.0009(15) 0.0099(14) -0.0012(15) C11 0.0193(17) 0.0267(19) 0.0283(19) -0.0013(15) 0.0066(15) -0.0028(14) C12 0.0243(18) 0.0282(19) 0.0210(17) -0.0055(14) 0.0062(14) -0.0050(15) C13 0.0243(19) 0.0206(18) 0.0277(19) -0.0002(14) 0.0010(15) -0.0018(14) C14 0.0267(19) 0.0243(18) 0.0299(19) -0.0001(15) 0.0098(15) -0.0056(15) C15 0.0255(18) 0.0263(18) 0.0248(18) 0.0020(15) 0.0102(14) 0.0018(15) C16 0.051(3) 0.064(3) 0.035(2) -0.005(2) 0.007(2) -0.039(3) C17 0.059(3) 0.035(2) 0.030(2) -0.0060(18) 0.014(2) -0.021(2) C18 0.0191(18) 0.029(2) 0.044(2) -0.0122(17) 0.0049(16) -0.0019(15) C19 0.024(2) 0.038(2) 0.052(3) -0.017(2) 0.0142(18) -0.0066(17) C20 0.029(3) 0.065(3) 0.078(4) -0.037(3) 0.023(2) -0.008(2) C21 0.028(2) 0.054(3) 0.099(5) -0.039(3) -0.003(3) 0.010(2) C22 0.038(3) 0.032(3) 0.082(4) -0.013(2) -0.005(3) 0.005(2) C23 0.028(2) 0.029(2) 0.050(3) -0.0099(19) -0.0038(18) 0.0011(17) C24 0.034(2) 0.067(3) 0.039(2) -0.008(2) 0.0155(19) -0.013(2) C25 0.121(6) 0.074(4) 0.063(4) -0.024(3) 0.053(4) -0.043(4) C26 0.073(4) 0.049(3) 0.054(3) -0.007(2) 0.013(3) -0.003(3) C27 0.045(3) 0.050(3) 0.039(2) 0.008(2) -0.001(2) 0.002(2) C28 0.094(5) 0.107(5) 0.056(4) -0.024(4) 0.016(3) -0.015(4) C29 0.077(4) 0.073(4) 0.090(5) 0.026(4) 0.015(4) -0.012(3) C30 0.0211(19) 0.026(2) 0.041(2) -0.0134(17) 0.0044(16) -0.0001(15) C31 0.036(2) 0.031(2) 0.047(3) -0.0063(19) -0.0060(19) 0.0029(18) C32 0.043(3) 0.031(3) 0.095(4) -0.013(3) -0.015(3) 0.009(2) C33 0.032(3) 0.054(3) 0.109(5) -0.036(3) 0.017(3) -0.004(2) C34 0.037(2) 0.047(3) 0.085(4) -0.023(3) 0.029(3) -0.002(2) C35 0.031(2) 0.032(2) 0.049(3) -0.0227(19) 0.018(2) -0.0103(17) C36 0.060(3) 0.046(3) 0.058(3) 0.013(2) -0.004(3) 0.005(3) C37 0.087(5) 0.060(4) 0.074(4) 0.019(3) -0.005(3) -0.018(3) C38 0.155(8) 0.079(5) 0.060(4) 0.001(4) 0.006(4) -0.036(5) C39 0.042(3) 0.048(3) 0.044(3) -0.006(2) 0.019(2) -0.010(2) C40 0.093(4) 0.040(3) 0.053(3) -0.007(2) 0.027(3) -0.009(3) C41 0.085(4) 0.069(4) 0.051(3) -0.015(3) 0.032(3) -0.031(3) 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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle F1 P1 F4 96.2(4) F1 P1 F3 89.1(4) F4 P1 F3 174.7(4) F1 P1 F5 90.4(3) F4 P1 F5 87.4(4) F3 P1 F5 92.5(4) F1 P1 F6 93.9(3) F4 P1 F6 93.0(3) F3 P1 F6 86.7(3) F5 P1 F6 175.7(3) F1 P1 F2 175.5(4) F4 P1 F2 87.2(3) F3 P1 F2 87.5(3) F5 P1 F2 86.9(2) F6 P1 F2 88.8(2) C10 N1 C1 111.8(3) C10 N1 C18 121.1(3) C1 N1 C18 126.3(3) C5 N2 C6 111.9(3) C5 N2 C30 123.5(3) C6 N2 C30 124.3(3) C11 N3 C15 118.9(3) C11 N3 C8 119.5(3) C15 N3 C8 121.6(3) C13 N4 C17 123.1(3) C13 N4 C16 122.3(3) C17 N4 C16 114.6(3) O1 C1 N1 126.1(4) O1 C1 C2 128.3(4) N1 C1 C2 105.5(3) C3 C2 C9 122.4(3) C3 C2 C1 128.7(3) C9 C2 C1 108.8(3) C4 C3 C2 115.1(3) C4 C3 H3 122.4 C2 C3 H3 122.4 C3 C4 C7 123.5(3) C3 C4 C5 127.9(3) C7 C4 C5 108.6(3) O2 C5 N2 125.8(3) O2 C5 C4 127.8(3) N2 C5 C4 106.3(3) O3 C6 N2 125.8(3) O3 C6 C7 128.9(3) N2 C6 C7 105.3(3) C8 C7 C4 121.2(3) C8 C7 C6 131.2(3) C4 C7 C6 107.6(3) C9 C8 C7 115.6(3) C9 C8 N3 121.9(3) C7 C8 N3 122.5(3) C8 C9 C2 122.3(3) C8 C9 C10 130.0(3) C2 C9 C10 107.4(3) O4 C10 N1 125.5(3) O4 C10 C9 128.0(3) N1 C10 C9 106.5(3) C12 C11 N3 122.2(3) C12 C11 H11 118.9 N3 C11 H11 118.9 C11 C12 C13 120.5(3) C11 C12 H12 119.8 C13 C12 H12 119.8 N4 C13 C14 122.9(3) N4 C13 C12 121.2(3) C14 C13 C12 115.9(3) C15 C14 C13 120.9(3) C15 C14 H14 119.5 C13 C14 H14 119.5 C14 C15 N3 121.6(3) C14 C15 H15 119.2 N3 C15 H15 119.2 N4 C16 H16A 109.5 N4 C16 H16B 109.5 H16A C16 H16B 109.5 N4 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 N4 C17 H17A 109.5 N4 C17 H17B 109.5 H17A C17 H17B 109.5 N4 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C19 C18 C23 123.4(4) C19 C18 N1 118.7(4) C23 C18 N1 117.9(4) C20 C19 C18 116.9(5) C20 C19 C24 121.4(4) C18 C19 C24 121.6(4) C21 C20 C19 120.8(5) C21 C20 H20 119.6 C19 C20 H20 119.6 C20 C21 C22 121.9(5) C20 C21 H21 119.0 C22 C21 H21 119.0 C21 C22 C23 119.7(5) C21 C22 H22 120.2 C23 C22 H22 120.2 C22 C23 C18 117.4(5) C22 C23 C27 120.6(5) C18 C23 C27 122.1(4) C26 C24 C19 110.3(4) C26 C24 C25 109.4(4) C19 C24 C25 112.8(5) C26 C24 H24 108.1 C19 C24 H24 108.1 C25 C24 H24 108.1 C24 C25 H25A 109.5 C24 C25 H25B 109.5 H25A C25 H25B 109.5 C24 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C24 C26 H26A 109.5 C24 C26 H26B 109.5 H26A C26 H26B 109.5 C24 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C23 C27 C28 109.4(4) C23 C27 C29 112.7(5) C28 C27 C29 111.9(5) C23 C27 H27 107.5 C28 C27 H27 107.5 C29 C27 H27 107.5 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 C27 C29 H29A 109.5 C27 C29 H29B 109.5 H29A C29 H29B 109.5 C27 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C31 C30 C35 124.3(4) C31 C30 N2 118.0(4) C35 C30 N2 117.7(4) C30 C31 C32 115.7(5) C30 C31 C36 123.7(4) C32 C31 C36 120.7(5) C33 C32 C31 120.6(5) C33 C32 H32 119.7 C31 C32 H32 119.7 C34 C33 C32 121.6(5) C34 C33 H33 119.2 C32 C33 H33 119.2 C33 C34 C35 121.2(5) C33 C34 H34 119.4 C35 C34 H34 119.4 C34 C35 C30 116.6(5) C34 C35 C39 120.6(4) C30 C35 C39 122.7(4) C31 C36 C37 113.1(5) C31 C36 C38 111.4(5) C37 C36 C38 109.7(5) C31 C36 H36 107.5 C37 C36 H36 107.5 C38 C36 H36 107.5 C36 C37 H37A 109.5 C36 C37 H37B 109.5 H37A C37 H37B 109.5 C36 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C36 C38 H38A 109.5 C36 C38 H38B 109.5 H38A C38 H38B 109.5 C36 C38 H38C 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 C35 C39 C41 114.8(4) C35 C39 C40 110.1(4) C41 C39 C40 108.2(4) C35 C39 H39 107.9 C41 C39 H39 107.9 C40 C39 H39 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 C39 C41 H41A 109.5 C39 C41 H41B 109.5 H41A C41 H41B 109.5 C39 C41 H41C 109.5 H41A C41 H41C 109.5 H41B C41 H41C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P1 F1 1.526(4) P1 F4 1.556(5) P1 F3 1.573(5) P1 F5 1.577(5) P1 F6 1.583(4) P1 F2 1.602(4) O1 C1 1.199(5) O2 C5 1.203(4) O3 C6 1.199(4) O4 C10 1.209(4) N1 C10 1.392(5) N1 C1 1.409(5) N1 C18 1.447(5) N2 C5 1.395(5) N2 C6 1.410(5) N2 C30 1.454(5) N3 C11 1.359(5) N3 C15 1.377(5) N3 C8 1.430(4) N4 C13 1.338(5) N4 C17 1.453(5) N4 C16 1.462(5) C1 C2 1.488(5) C2 C3 1.381(5) C2 C9 1.393(5) C3 C4 1.377(5) C3 H3 0.9500 C4 C7 1.394(5) C4 C5 1.480(5) C6 C7 1.505(5) C7 C8 1.392(5) C8 C9 1.387(5) C9 C10 1.495(5) C11 C12 1.355(5) C11 H11 0.9500 C12 C13 1.429(5) C12 H12 0.9500 C13 C14 1.426(5) C14 C15 1.350(5) C14 H14 0.9500 C15 H15 0.9500 C16 H16A 0.9800 C16 H16B 0.9800 C16 H16C 0.9800 C17 H17A 0.9800 C17 H17B 0.9800 C17 H17C 0.9800 C18 C19 1.396(6) C18 C23 1.407(6) C19 C20 1.393(7) C19 C24 1.528(7) C20 C21 1.368(9) C20 H20 0.9500 C21 C22 1.388(9) C21 H21 0.9500 C22 C23 1.391(6) C22 H22 0.9500 C23 C27 1.516(7) C24 C26 1.508(7) C24 C25 1.529(7) C24 H24 1.0000 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 C28 1.520(8) C27 C29 1.521(8) C27 H27 1.0000 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 C30 C31 1.378(6) C30 C35 1.405(6) C31 C32 1.420(7) C31 C36 1.498(8) C32 C33 1.375(9) C32 H32 0.9500 C33 C34 1.351(9) C33 H33 0.9500 C34 C35 1.388(6) C34 H34 0.9500 C35 C39 1.518(7) C36 C37 1.525(8) C36 C38 1.553(9) C36 H36 1.0000 C37 H37A 0.9800 C37 H37B 0.9800 C37 H37C 0.9800 C38 H38A 0.9800 C38 H38B 0.9800 C38 H38C 0.9800 C39 C41 1.532(7) C39 C40 1.535(7) C39 H39 1.0000 C40 H40A 0.9800 C40 H40B 0.9800 C40 H40C 0.9800 C41 H41A 0.9800 C41 H41B 0.9800 C41 H41C 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C10 N1 C1 O1 -176.9(4) C18 N1 C1 O1 -7.4(7) C10 N1 C1 C2 1.8(4) C18 N1 C1 C2 171.3(4) O1 C1 C2 C3 3.7(7) N1 C1 C2 C3 -175.0(4) O1 C1 C2 C9 178.7(4) N1 C1 C2 C9 0.0(4) C9 C2 C3 C4 -1.1(6) C1 C2 C3 C4 173.3(4) C2 C3 C4 C7 1.5(6) C2 C3 C4 C5 -176.2(4) C6 N2 C5 O2 -176.3(3) C30 N2 C5 O2 -2.9(6) C6 N2 C5 C4 3.0(4) C30 N2 C5 C4 176.4(3) C3 C4 C5 O2 -2.1(6) C7 C4 C5 O2 179.9(4) C3 C4 C5 N2 178.7(4) C7 C4 C5 N2 0.7(4) C5 N2 C6 O3 174.8(4) C30 N2 C6 O3 1.5(6) C5 N2 C6 C7 -5.2(4) C30 N2 C6 C7 -178.5(3) C3 C4 C7 C8 -0.6(6) C5 C4 C7 C8 177.5(3) C3 C4 C7 C6 178.1(3) C5 C4 C7 C6 -3.8(4) O3 C6 C7 C8 4.0(7) N2 C6 C7 C8 -176.0(4) O3 C6 C7 C4 -174.6(4) N2 C6 C7 C4 5.4(4) C4 C7 C8 C9 -0.7(5) C6 C7 C8 C9 -179.2(3) C4 C7 C8 N3 178.2(3) C6 C7 C8 N3 -0.2(6) C11 N3 C8 C9 54.3(5) C15 N3 C8 C9 -126.8(4) C11 N3 C8 C7 -124.7(4) C15 N3 C8 C7 54.2(5) C7 C8 C9 C2 1.1(5) N3 C8 C9 C2 -177.8(3) C7 C8 C9 C10 -171.3(4) N3 C8 C9 C10 9.7(6) C3 C2 C9 C8 -0.2(6) C1 C2 C9 C8 -175.6(3) C3 C2 C9 C10 173.7(4) C1 C2 C9 C10 -1.7(4) C1 N1 C10 O4 174.5(4) C18 N1 C10 O4 4.3(6) C1 N1 C10 C9 -2.8(4) C18 N1 C10 C9 -173.0(3) C8 C9 C10 O4 -1.1(6) C2 C9 C10 O4 -174.5(4) C8 C9 C10 N1 176.0(3) C2 C9 C10 N1 2.7(4) C15 N3 C11 C12 -0.7(5) C8 N3 C11 C12 178.3(3) N3 C11 C12 C13 -1.6(6) C17 N4 C13 C14 172.1(4) C16 N4 C13 C14 -11.0(6) C17 N4 C13 C12 -8.6(6) C16 N4 C13 C12 168.2(4) C11 C12 C13 N4 -176.3(4) C11 C12 C13 C14 3.0(5) N4 C13 C14 C15 177.0(4) C12 C13 C14 C15 -2.3(5) C13 C14 C15 N3 0.1(6) C11 N3 C15 C14 1.4(5) C8 N3 C15 C14 -177.5(3) C10 N1 C18 C19 -92.4(4) C1 N1 C18 C19 98.9(5) C10 N1 C18 C23 84.1(4) C1 N1 C18 C23 -84.5(5) C23 C18 C19 C20 -0.6(6) N1 C18 C19 C20 175.8(4) C23 C18 C19 C24 177.8(4) N1 C18 C19 C24 -5.9(6) C18 C19 C20 C21 -0.1(7) C24 C19 C20 C21 -178.4(4) C19 C20 C21 C22 0.7(8) C20 C21 C22 C23 -0.6(7) C21 C22 C23 C18 0.0(6) C21 C22 C23 C27 179.5(4) C19 C18 C23 C22 0.6(6) N1 C18 C23 C22 -175.8(4) C19 C18 C23 C27 -178.9(4) N1 C18 C23 C27 4.7(6) C20 C19 C24 C26 93.8(5) C18 C19 C24 C26 -84.5(5) C20 C19 C24 C25 -28.9(6) C18 C19 C24 C25 152.8(4) C22 C23 C27 C28 -76.5(6) C18 C23 C27 C28 103.1(6) C22 C23 C27 C29 48.8(6) C18 C23 C27 C29 -131.7(5) C5 N2 C30 C31 -83.2(5) C6 N2 C30 C31 89.3(5) C5 N2 C30 C35 95.5(4) C6 N2 C30 C35 -92.0(4) C35 C30 C31 C32 2.7(6) N2 C30 C31 C32 -178.7(4) C35 C30 C31 C36 -178.3(4) N2 C30 C31 C36 0.3(6) C30 C31 C32 C33 -1.5(7) C36 C31 C32 C33 179.4(5) C31 C32 C33 C34 0.3(8) C32 C33 C34 C35 0.1(8) C33 C34 C35 C30 0.9(7) C33 C34 C35 C39 179.4(5) C31 C30 C35 C34 -2.4(6) N2 C30 C35 C34 179.0(4) C31 C30 C35 C39 179.2(4) N2 C30 C35 C39 0.5(5) C30 C31 C36 C37 130.5(5) C32 C31 C36 C37 -50.5(6) C30 C31 C36 C38 -105.4(6) C32 C31 C36 C38 73.6(7) C34 C35 C39 C41 32.0(6) C30 C35 C39 C41 -149.6(4) C34 C35 C39 C40 -90.4(5) C30 C35 C39 C40 88.0(5)