#------------------------------------------------------------------------------ #$Date: 2020-08-22 05:19:28 +0300 (Sat, 22 Aug 2020) $ #$Revision: 255578 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705247.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_7705247 loop_ _publ_author_name 'Hill, Anthony' 'Frogley, Benjamin' _publ_section_title ; Carbyne decorated porphyrins ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02809F _journal_year 2020 _chemical_formula_moiety 'C116 H114 B4 N28 O8 W4, 4(C7 H16)' _chemical_formula_sum 'C144 H178 B4 N28 O8 W4' _chemical_formula_weight 3207.77 _chemical_properties_physical Heat-sensitive,Light-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-06-08 deposited with the CCDC. 2020-08-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.505(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.5844(3) _cell_length_b 27.3756(8) _cell_length_c 28.6573(7) _cell_measurement_reflns_used 6343 _cell_measurement_temperature 150.0(1) _cell_measurement_theta_max 70.2460 _cell_measurement_theta_min 4.5560 _cell_volume 8189.6(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150.0(1) _diffrn_detector_area_resol_mean 8.1297 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_unetI/netI 0.0571 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 24386 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 66.600 _diffrn_reflns_theta_max 66.600 _diffrn_reflns_theta_min 3.588 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.512 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.75085 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark purple' _exptl_crystal_density_diffrn 1.301 _exptl_crystal_description needle _exptl_crystal_F_000 3236 _exptl_crystal_size_max 0.147 _exptl_crystal_size_mid 0.042 _exptl_crystal_size_min 0.019 _refine_diff_density_max 1.156 _refine_diff_density_min -1.114 _refine_diff_density_rms 0.095 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.995 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 871 _refine_ls_number_reflns 14399 _refine_ls_number_restraints 152 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.0662 _refine_ls_R_factor_gt 0.0458 _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^)+(0.0655P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1119 _refine_ls_wR_factor_ref 0.1228 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10683 _reflns_number_total 14399 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02809f2.cif _cod_data_source_block Compound_2 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7705247 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL bf84a_scale_a.res in P2(1)/n shelx.res created by SHELXL-2018/3 at 15:51:36 on 07-Jan-2020 CELL 1.54184 10.5844 27.3756 28.6573 90.000 99.505 90.000 ZERR 2.00 0.0003 0.0008 0.0007 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H B N O W UNIT 288 356 8 56 16 8 MERG 2 OMIT -1 4 1 OMIT -2 4 4 OMIT -2 2 5 ABIN DFIX 1.54 C74 C75 C75 C76 C76 C77 C77 C78 C78 C79 C79 C80 DFIX 1.54 C65 C64 C66 C65 C64 C63 C63 C62 C62 C60 C60 C59 DFIX 2.54 C60 C63 SIMU 0.02 0.04 1.7 C63 C62 C60 C59 C64 C65 C66 SIMU 0.02 0.04 1.7 C77 C79 C80 C78 C76 C75 C74 RIGU C63 C62 C60 C59 C64 C65 C66 RIGU C77 C79 C80 C78 C76 C75 C74 DFIX 2.54 C76 C74 MORE -1 SHEL 100 0.84 FMAP 2 PLAN 5 ACTA BOND $H CONF LIST 4 L.S. 12 WGHT 0.065500 FVAR 0.16205 W2 6 1.268110 0.458207 0.805958 11.00000 0.03994 0.05315 = 0.04147 -0.00065 -0.00331 -0.00152 W1 6 -0.106879 0.193357 0.556560 11.00000 0.04424 0.03950 = 0.05390 -0.00049 0.01323 -0.01118 N13 4 0.522160 0.451241 0.555655 11.00000 0.03850 0.04696 = 0.04586 0.01311 -0.00154 -0.01173 AFIX 43 H13 2 0.514650 0.471977 0.532820 10.50000 -1.20000 AFIX 0 N9 4 1.318668 0.383392 0.829673 11.00000 0.04151 0.04782 = 0.04242 0.00340 -0.00348 0.00584 N7 4 1.411728 0.478140 0.871096 11.00000 0.05042 0.05788 = 0.05403 -0.00349 -0.00061 -0.00029 N8 4 1.524777 0.452322 0.881451 11.00000 0.04785 0.07173 = 0.04586 -0.00004 -0.01190 -0.00770 N11 4 1.444286 0.450750 0.774546 11.00000 0.03448 0.08434 = 0.04687 -0.00924 0.01105 -0.01013 N14 4 0.670224 0.531004 0.529167 11.00000 0.03985 0.06194 = 0.05239 0.02143 -0.00825 -0.01931 AFIX 43 H14 2 0.594987 0.519441 0.519339 10.50000 -1.20000 AFIX 0 O2 5 0.137735 0.149514 0.522795 11.00000 0.06677 0.06801 = 0.10441 0.00392 0.04319 0.01082 N4 4 -0.202259 0.128744 0.634283 11.00000 0.04692 0.05860 = 0.05653 0.01061 0.01639 -0.01461 N2 4 -0.319231 0.111191 0.553138 11.00000 0.05415 0.04631 = 0.05976 -0.00496 0.00776 -0.01937 N1 4 -0.228162 0.127385 0.528266 11.00000 0.05850 0.04254 = 0.05171 0.00291 0.01063 -0.01839 N5 4 -0.289188 0.218974 0.575469 11.00000 0.03958 0.04805 = 0.06348 -0.00756 0.01295 -0.00137 N6 4 -0.369515 0.187085 0.594604 11.00000 0.03080 0.06373 = 0.06110 -0.00919 0.01769 -0.01328 N3 4 -0.096180 0.154645 0.624934 11.00000 0.04702 0.05736 = 0.04991 0.00142 0.01180 -0.00503 O4 5 1.038797 0.470081 0.862046 11.00000 0.05206 0.10506 = 0.07458 -0.01520 0.01878 0.00776 N10 4 1.443698 0.370776 0.847326 11.00000 0.04662 0.05911 = 0.04974 -0.00307 -0.00101 0.01190 O1 5 -0.151858 0.243909 0.457031 11.00000 0.10987 0.06746 = 0.05806 0.00730 0.01345 -0.01246 O3 5 1.221164 0.568600 0.779233 11.00000 0.10180 0.05418 = 0.10849 0.01732 -0.02618 -0.00543 N12 4 1.552120 0.429334 0.799640 11.00000 0.03864 0.08440 = 0.05935 -0.01218 0.00813 -0.00671 C23 1 1.035199 0.456127 0.716885 11.00000 0.03760 0.05221 = 0.03622 0.00075 0.00170 -0.00445 C20 1 0.833423 0.468672 0.640264 11.00000 0.03363 0.05058 = 0.04917 0.00543 -0.00171 -0.01061 C14 1 0.623003 0.447565 0.591925 11.00000 0.04072 0.04432 = 0.04551 0.01071 0.00233 -0.00434 C11 1 0.435553 0.416112 0.562172 11.00000 0.04342 0.04223 = 0.04652 0.00556 0.00461 -0.00325 C13 1 0.598184 0.408621 0.622770 11.00000 0.03946 0.04849 = 0.04340 0.00475 -0.00240 -0.00286 AFIX 43 H13A 2 0.651191 0.398641 0.650282 11.00000 -1.20000 AFIX 0 C7 1 0.241604 0.364310 0.544557 11.00000 0.03628 0.05208 = 0.04537 0.00662 -0.00547 -0.01471 C15 1 0.731588 0.477259 0.598387 11.00000 0.03951 0.05641 = 0.04267 0.01111 -0.00312 -0.00745 C26 1 1.141694 0.450937 0.755362 11.00000 0.04384 0.05428 = 0.03729 0.00148 0.00015 -0.00249 C3 1 0.047317 0.163527 0.535902 11.00000 0.06522 0.03988 = 0.07822 0.00246 0.02155 -0.01010 C28 1 1.123845 0.464836 0.841844 11.00000 0.05993 0.05259 = 0.05043 -0.00290 -0.01069 0.00113 C10 1 0.319670 0.406181 0.532564 11.00000 0.04756 0.05563 = 0.05010 0.01183 0.00010 -0.01550 C24 1 0.961099 0.498446 0.711939 11.00000 0.05102 0.05639 = 0.05513 -0.00826 -0.00694 -0.00476 AFIX 43 H24 2 0.979179 0.523096 0.734379 11.00000 -1.20000 AFIX 0 C12 1 0.483866 0.389283 0.604400 11.00000 0.05222 0.04523 = 0.04779 0.01235 -0.00025 -0.00685 AFIX 43 H12 2 0.443532 0.363289 0.616795 11.00000 -1.20000 AFIX 0 C25 1 0.861307 0.504911 0.674606 11.00000 0.04500 0.04296 = 0.07081 0.00709 -0.00693 -0.00165 AFIX 43 H25 2 0.812908 0.533420 0.672446 11.00000 -1.20000 AFIX 0 C5 1 0.156585 0.283541 0.525024 11.00000 0.06128 0.05198 = 0.07674 -0.01581 0.03164 -0.02570 AFIX 43 H5 2 0.152734 0.255883 0.505996 11.00000 -1.20000 AFIX 0 C35 1 0.000345 0.144621 0.659481 11.00000 0.04355 0.06322 = 0.06666 0.00410 0.01083 -0.00402 C4 1 0.087518 0.285490 0.561501 11.00000 0.04661 0.04033 = 0.05114 0.00634 0.00380 -0.00898 C6 1 0.233020 0.323356 0.516493 11.00000 0.06548 0.07687 = 0.05972 0.00129 0.02241 -0.02705 AFIX 43 H6 2 0.278637 0.322011 0.491430 11.00000 -1.20000 AFIX 0 C16 1 0.753291 0.515324 0.568351 11.00000 0.03899 0.07587 = 0.05607 0.02105 -0.00765 -0.02233 C30 1 -0.241763 0.102498 0.487828 11.00000 0.07256 0.04263 = 0.05683 -0.00275 0.01067 -0.01371 C1 1 -0.000731 0.245638 0.568012 11.00000 0.04631 0.05257 = 0.05211 -0.00218 0.01477 -0.00676 C50 1 1.248272 0.343395 0.832345 11.00000 0.05195 0.05181 = 0.05426 -0.00087 0.00388 0.00040 C22 1 1.004053 0.420284 0.682868 11.00000 0.04498 0.06027 = 0.05693 -0.00368 -0.00492 0.01237 AFIX 43 H22 2 1.050612 0.391322 0.685402 11.00000 -1.20000 AFIX 0 C2 1 -0.138704 0.223761 0.492831 11.00000 0.06883 0.04989 = 0.06173 -0.00750 0.01632 -0.01077 C8 1 0.174838 0.365539 0.581729 11.00000 0.05593 0.04513 = 0.06828 -0.00495 0.01136 -0.01551 AFIX 43 H8 2 0.181628 0.392765 0.601394 11.00000 -1.20000 AFIX 0 C21 1 0.905307 0.426498 0.645177 11.00000 0.04564 0.06342 = 0.05306 -0.01535 -0.00820 0.00281 AFIX 43 H21 2 0.887199 0.401788 0.622801 11.00000 -1.20000 AFIX 0 C32 1 -0.391012 0.076188 0.528024 11.00000 0.06676 0.05497 = 0.07004 0.00012 0.00663 -0.02410 C45 1 1.418116 0.513027 0.904243 11.00000 0.07014 0.06428 = 0.05000 -0.01573 0.00268 -0.01274 C47 1 1.599886 0.471348 0.920456 11.00000 0.05692 0.09399 = 0.06029 -0.00430 -0.01956 -0.01098 C31 1 -0.343841 0.070415 0.486697 11.00000 0.08549 0.05607 = 0.06293 -0.00797 0.00283 -0.02235 AFIX 43 H31 2 -0.374535 0.048932 0.462309 11.00000 -1.20000 AFIX 0 C36 1 -0.040128 0.111616 0.690926 11.00000 0.06664 0.07841 = 0.06992 0.01941 0.00394 -0.00265 AFIX 43 H36 2 0.009009 0.098438 0.717888 11.00000 -1.20000 AFIX 0 C55 1 1.475182 0.466908 0.733744 11.00000 0.06819 0.08459 = 0.05915 -0.01170 0.02348 -0.02078 C37 1 -0.166855 0.102424 0.674212 11.00000 0.06780 0.07452 = 0.08276 0.02813 0.02648 -0.00830 C39 1 -0.294470 0.305223 0.548429 11.00000 0.06832 0.05207 = 0.09951 0.00093 0.02081 0.00750 AFIX 137 H39A 2 -0.215088 0.313707 0.568115 11.00000 -1.50000 H39B 2 -0.352748 0.332265 0.546927 11.00000 -1.50000 H39C 2 -0.278988 0.297595 0.517166 11.00000 -1.50000 AFIX 0 C17 1 0.867414 0.543330 0.572445 11.00000 0.04632 0.10850 = 0.08025 0.04532 -0.02345 -0.03772 AFIX 43 H17 2 0.938866 0.540081 0.595935 11.00000 -1.20000 AFIX 0 C42 1 -0.478081 0.210488 0.598240 11.00000 0.04692 0.07032 = 0.08401 -0.00896 0.02065 -0.00959 C27 1 1.242050 0.528201 0.790010 11.00000 0.05748 0.06855 = 0.06290 -0.00158 -0.01946 -0.00970 C19 1 0.727912 0.568306 0.508379 11.00000 0.04621 0.07136 = 0.05787 0.02223 -0.00783 -0.02798 C29 1 -0.159358 0.108910 0.451473 11.00000 0.11178 0.05513 = 0.05737 -0.00030 0.02402 -0.01189 AFIX 137 H29A 2 -0.166049 0.141938 0.440073 11.00000 -1.50000 H29B 2 -0.186381 0.086896 0.425677 11.00000 -1.50000 H29C 2 -0.072028 0.102067 0.465014 11.00000 -1.50000 AFIX 0 C49 1 1.106104 0.343478 0.815880 11.00000 0.05373 0.06750 = 0.07450 -0.00349 0.00081 -0.01542 AFIX 137 H49A 2 1.066206 0.365384 0.835197 11.00000 -1.50000 H49B 2 1.073102 0.311092 0.818401 11.00000 -1.50000 H49C 2 1.088066 0.354011 0.783510 11.00000 -1.50000 AFIX 0 C40 1 -0.351550 0.261699 0.568835 11.00000 0.05161 0.06240 = 0.07447 -0.01402 0.01139 0.00021 C56 1 1.602483 0.456475 0.733491 11.00000 0.08411 0.09259 = 0.07778 -0.01985 0.03579 -0.03069 AFIX 43 H56 2 1.648658 0.463949 0.709488 11.00000 -1.20000 AFIX 0 C52 1 1.447952 0.323655 0.860674 11.00000 0.05472 0.05700 = 0.05450 -0.00654 0.00294 0.01313 C34 1 0.128607 0.166859 0.660823 11.00000 0.04709 0.08141 = 0.08331 0.01369 -0.00220 -0.00482 AFIX 137 H34A 2 0.175119 0.148892 0.640410 11.00000 -1.50000 H34B 2 0.174689 0.165932 0.692610 11.00000 -1.50000 H34C 2 0.119069 0.200155 0.650318 11.00000 -1.50000 AFIX 0 C41 1 -0.470013 0.257519 0.583389 11.00000 0.05157 0.06836 = 0.09248 -0.01021 0.01471 0.00302 AFIX 43 H41 2 -0.531375 0.281887 0.583061 11.00000 -1.20000 AFIX 0 C9 1 0.097288 0.326783 0.590459 11.00000 0.06003 0.05405 = 0.06214 -0.00715 0.02307 -0.02380 AFIX 43 H9 2 0.051910 0.328345 0.615578 11.00000 -1.20000 AFIX 0 C46 1 1.533190 0.510143 0.935172 11.00000 0.08508 0.08355 = 0.05330 -0.01951 -0.01141 -0.01971 AFIX 43 H46 2 1.560259 0.530449 0.960899 11.00000 -1.20000 AFIX 0 C51 1 1.327026 0.305272 0.851573 11.00000 0.06863 0.05750 = 0.06035 -0.00294 0.00676 0.00154 AFIX 43 H51 2 1.301945 0.273523 0.857102 11.00000 -1.20000 AFIX 0 B1 3 -0.330756 0.132323 0.601525 11.00000 0.04376 0.05848 = 0.06037 0.00266 0.01284 -0.01948 C44 1 1.314050 0.547438 0.906344 11.00000 0.09531 0.07239 = 0.06305 -0.01318 0.00467 -0.00254 AFIX 137 H44A 2 1.290464 0.562910 0.876097 11.00000 -1.50000 H44B 2 1.341669 0.571781 0.929943 11.00000 -1.50000 H44C 2 1.241505 0.530279 0.914376 11.00000 -1.50000 AFIX 0 C43 1 -0.585211 0.185382 0.617332 11.00000 0.04304 0.10223 = 0.13176 -0.02873 0.03364 -0.01129 AFIX 137 H43A 2 -0.625835 0.162237 0.594498 11.00000 -1.50000 H43B 2 -0.646864 0.209214 0.623548 11.00000 -1.50000 H43C 2 -0.551309 0.168670 0.646136 11.00000 -1.50000 AFIX 0 C18 1 0.854039 0.575670 0.536097 11.00000 0.05512 0.10923 = 0.08439 0.04958 -0.01931 -0.04692 AFIX 43 H18 2 0.914631 0.598394 0.530058 11.00000 -1.20000 AFIX 0 C33 1 -0.503446 0.053303 0.545163 11.00000 0.08493 0.07933 = 0.11360 -0.00504 0.00376 -0.05135 AFIX 137 H33A 2 -0.474773 0.036383 0.574332 11.00000 -1.50000 H33B 2 -0.544192 0.030599 0.521905 11.00000 -1.50000 H33C 2 -0.563442 0.078257 0.550238 11.00000 -1.50000 AFIX 0 C48 1 1.728763 0.450564 0.939761 11.00000 0.07241 0.12385 = 0.10364 -0.01882 -0.03605 -0.01292 AFIX 137 H48A 2 1.720568 0.416287 0.945673 11.00000 -1.50000 H48B 2 1.762920 0.466855 0.968774 11.00000 -1.50000 H48C 2 1.785443 0.455223 0.917216 11.00000 -1.50000 AFIX 0 C57 1 1.648235 0.433203 0.774862 11.00000 0.05989 0.07994 = 0.08508 -0.01808 0.02755 -0.02051 B2 3 1.551035 0.409490 0.849722 11.00000 0.03710 0.07342 = 0.05906 -0.00271 -0.00229 0.00434 C38 1 -0.259987 0.068985 0.693399 11.00000 0.10952 0.11658 = 0.09681 0.06057 0.01940 -0.03278 AFIX 137 H38A 2 -0.325542 0.088178 0.704090 11.00000 -1.50000 H38B 2 -0.215100 0.050423 0.719384 11.00000 -1.50000 H38C 2 -0.298386 0.047146 0.668892 11.00000 -1.50000 AFIX 0 C54 1 1.381206 0.490732 0.696741 11.00000 0.10515 0.10126 = 0.05471 0.01126 0.01891 -0.01074 AFIX 137 H54A 2 1.308901 0.469544 0.687992 11.00000 -1.50000 H54B 2 1.420561 0.497201 0.669502 11.00000 -1.50000 H54C 2 1.353205 0.520900 0.708730 11.00000 -1.50000 AFIX 0 C53 1 1.569840 0.299125 0.883417 11.00000 0.06991 0.07788 = 0.09900 0.01068 -0.01114 0.02176 AFIX 137 H53A 2 1.630593 0.299643 0.861979 11.00000 -1.50000 H53B 2 1.552017 0.265903 0.890868 11.00000 -1.50000 H53C 2 1.604705 0.316172 0.911920 11.00000 -1.50000 AFIX 0 C58 1 1.781259 0.413584 0.792840 11.00000 0.05670 0.13259 = 0.13052 -0.00879 0.03794 0.00181 AFIX 137 H58A 2 1.822354 0.433762 0.818294 11.00000 -1.50000 H58B 2 1.830726 0.413812 0.767618 11.00000 -1.50000 H58C 2 1.774962 0.380751 0.803997 11.00000 -1.50000 AFIX 0 C79 1 0.435442 0.320857 0.727908 11.00000 0.27428 0.19743 = 0.10015 -0.01754 0.03151 -0.00221 AFIX 23 H79A 2 0.462283 0.351975 0.716642 11.00000 -1.20000 H79B 2 0.446636 0.323049 0.762127 11.00000 -1.20000 AFIX 0 C80 1 0.297777 0.316280 0.710755 11.00000 0.25200 0.27340 = 0.07970 0.00443 -0.00864 0.02959 AFIX 137 H80A 2 0.283440 0.310926 0.677189 11.00000 -1.50000 H80B 2 0.255250 0.345734 0.717676 11.00000 -1.50000 H80C 2 0.264383 0.289180 0.726154 11.00000 -1.50000 AFIX 0 C74 1 0.919225 0.280713 0.693513 11.00000 0.34868 0.13635 = 0.18827 -0.03392 0.06401 -0.06249 AFIX 137 H74A 2 0.900552 0.266546 0.662495 11.00000 -1.50000 H74B 2 1.010339 0.283030 0.703031 11.00000 -1.50000 H74C 2 0.882114 0.312747 0.692987 11.00000 -1.50000 AFIX 0 C76 1 0.724191 0.246107 0.716066 11.00000 0.28090 0.22823 = 0.29401 -0.03732 0.00401 -0.02887 AFIX 23 H76A 2 0.695463 0.240114 0.682637 11.00000 -1.20000 H76B 2 0.696544 0.219126 0.733873 11.00000 -1.20000 AFIX 0 C77 1 0.671696 0.291635 0.730053 11.00000 0.29744 0.19521 = 0.25353 -0.03013 -0.01112 -0.02599 AFIX 23 H77A 2 0.700358 0.319018 0.713028 11.00000 -1.20000 H77B 2 0.696008 0.297185 0.763772 11.00000 -1.20000 AFIX 0 C75 1 0.866902 0.250820 0.726134 11.00000 0.28424 0.18511 = 0.26718 -0.03619 0.07081 -0.08925 AFIX 23 H75A 2 0.891533 0.264255 0.757644 11.00000 -1.20000 H75B 2 0.904264 0.218475 0.726017 11.00000 -1.20000 AFIX 0 C78 1 0.525302 0.284160 0.716548 11.00000 0.29447 0.18620 = 0.17332 -0.04094 0.01598 0.00383 AFIX 23 H78A 2 0.507206 0.279175 0.682587 11.00000 -1.20000 H78B 2 0.504656 0.253812 0.731059 11.00000 -1.20000 AFIX 0 C62 1 0.301808 0.105660 0.897180 11.00000 0.18677 0.23759 = 0.17900 0.00794 0.05223 0.10910 AFIX 23 H62A 2 0.222389 0.095507 0.877684 11.00000 -1.20000 H62B 2 0.361263 0.078458 0.899615 11.00000 -1.20000 AFIX 0 C60 1 0.276974 0.119371 0.945512 11.00000 0.23137 0.20176 = 0.21635 0.03923 0.10155 0.05742 AFIX 23 H60A 2 0.352607 0.134155 0.963806 11.00000 -1.20000 H60B 2 0.206781 0.142499 0.943177 11.00000 -1.20000 AFIX 0 C64 1 0.367028 0.139552 0.823427 11.00000 0.33293 0.28573 = 0.19510 -0.07509 0.08015 -0.01497 AFIX 23 H64A 2 0.294434 0.153405 0.802528 11.00000 -1.20000 H64B 2 0.369322 0.104619 0.817966 11.00000 -1.20000 AFIX 0 C59 1 0.244081 0.073802 0.968177 11.00000 0.29024 0.18817 = 0.31979 0.08008 0.18695 -0.00167 AFIX 137 H59A 2 0.298404 0.070190 0.998299 11.00000 -1.50000 H59B 2 0.256201 0.046511 0.948349 11.00000 -1.50000 H59C 2 0.156220 0.075036 0.972641 11.00000 -1.50000 AFIX 0 C63 1 0.359112 0.150172 0.873673 11.00000 0.26802 0.25849 = 0.18398 -0.02522 0.06073 0.03704 AFIX 23 H63A 2 0.305629 0.178672 0.875403 11.00000 -1.20000 H63B 2 0.443996 0.157379 0.890775 11.00000 -1.20000 AFIX 0 C65 1 0.488567 0.162993 0.815735 11.00000 0.34543 0.28267 = 0.22744 -0.06987 0.08405 -0.02663 AFIX 23 H65A 2 0.477804 0.198148 0.816671 11.00000 -1.20000 H65B 2 0.555269 0.154154 0.841804 11.00000 -1.20000 AFIX 0 C66 1 0.532593 0.150099 0.770879 11.00000 0.34793 0.27062 = 0.27087 -0.04108 0.10027 -0.00171 AFIX 137 H66A 2 0.507036 0.175179 0.747838 11.00000 -1.50000 H66B 2 0.495053 0.119566 0.759399 11.00000 -1.50000 H66C 2 0.624237 0.147190 0.776315 11.00000 -1.50000 AFIX 0 H2 2 1.640195 0.393964 0.863804 11.00000 0.03409 H1 2 -0.410474 0.114701 0.618179 11.00000 0.07074 HKLF 4 REM bf84a_scale_a.res in P2(1)/n REM wR2 = 0.1228, GooF = S = 0.995, Restrained GooF = 1.006 for all data REM R1 = 0.0458 for 10683 Fo > 4sig(Fo) and 0.0662 for all 14399 data REM 871 parameters refined using 152 restraints END WGHT 0.0655 0.0000 REM Highest difference peak 1.156, deepest hole -1.114, 1-sigma level 0.095 Q1 1 1.1994 0.4580 0.7826 11.00000 0.05 1.16 Q2 1 -0.1440 0.1887 0.5273 11.00000 0.05 1.05 Q3 1 0.5000 0.5000 0.5000 10.50000 0.05 0.93 Q4 1 1.3446 0.4567 0.7800 11.00000 0.05 0.92 Q5 1 1.3486 0.4580 0.8250 11.00000 0.05 0.83 ; _shelx_res_checksum 62470 _shelx_fab_file ; -12 0 -4 -1.3278 -0.0987 -12 0 -2 3.2596 0.4115 -12 0 0 -0.4471 -0.2123 -12 0 2 -1.0462 1.9231 -12 0 4 -3.6923 -0.1526 -12 0 6 0.7215 0.1232 -12 0 8 4.2805 -0.1043 -12 0 12 -0.8254 -0.0900 -12 0 14 2.0416 -0.4756 -12 1 -4 -2.9074 -1.4051 -12 1 -3 -0.5934 -0.5282 -12 1 -2 0.8931 0.5250 -12 1 -1 0.4725 0.7689 -12 1 0 0.2560 -1.1409 -12 1 1 0.4277 -0.1656 -12 1 2 0.8674 0.0814 -12 1 3 -0.3299 0.1204 -12 1 4 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9 12 1.3656 -0.1799 9 9 13 -1.0961 0.1712 9 9 14 0.2398 0.0101 9 9 15 -1.3310 0.6072 9 9 16 5.1038 0.1169 9 9 17 -0.6652 0.0305 9 10 9 -0.0156 -0.0109 9 10 10 0.4305 0.1533 9 10 11 -0.2601 -0.1283 9 10 12 -3.8251 -0.4363 9 10 13 -0.7921 0.4699 9 10 14 -0.9394 -0.5221 9 10 15 -1.4138 0.8032 9 10 16 -0.4937 -0.0196 9 10 17 -2.0191 1.2022 9 11 9 1.4693 0.1899 9 11 10 0.9642 0.0071 9 11 11 -0.3423 -0.2350 9 11 12 -0.3804 0.0410 9 11 13 1.3596 -0.5091 9 11 14 -2.2892 -0.9578 9 11 15 -1.3387 0.4272 9 11 16 -3.1575 -0.5626 9 12 9 -2.4513 -0.4229 9 12 10 0.1902 0.3193 9 12 11 1.0934 0.2470 9 12 12 1.5659 0.3204 9 12 13 -0.1165 -0.7334 9 12 14 -0.5370 0.1997 9 12 15 1.6045 -0.4790 9 12 16 -1.0043 -0.2923 9 13 9 -0.6961 -0.2637 9 13 10 0.0406 0.3722 9 13 11 -0.4560 -0.2864 9 13 12 -0.9439 0.5853 9 13 13 0.8969 0.0021 9 13 14 -0.2560 0.5609 9 13 15 1.8667 -0.7138 9 14 9 2.0165 0.0500 9 14 10 1.1118 -0.0036 9 14 11 -1.4168 -0.3430 9 14 12 1.0863 0.4719 9 14 13 -0.5438 -0.3445 9 14 14 0.4029 0.4208 9 15 9 1.2567 0.2564 9 15 10 1.0780 -0.1893 9 15 11 -0.6191 0.3771 9 15 12 0.3490 -0.2412 9 15 13 -2.8192 -0.4630 9 16 9 -0.8180 -0.3122 9 16 10 0.7371 -0.5144 9 16 11 1.6037 0.9250 9 16 12 -0.5668 -0.5494 9 17 9 -1.3212 -0.3046 9 17 10 0.5031 -0.1698 9 17 11 2.6610 0.1038 9 18 9 -0.2079 0.3936 9 18 10 -2.8738 -0.2236 9 19 9 0.2042 0.4803 10 0 10 -1.3005 0.5989 10 0 12 -0.3940 0.5518 10 0 14 -0.6739 0.0117 10 0 16 -0.5567 1.4373 10 1 10 -0.3286 -0.4201 10 1 11 2.5724 -0.6853 10 1 12 0.2010 0.8283 10 1 13 -0.7829 0.6306 10 1 14 0.0310 -0.6265 10 1 15 -0.7345 -0.6619 10 2 10 0.4252 -0.3900 10 2 11 2.7629 -0.4663 10 2 12 2.9553 -0.5633 10 2 13 3.5491 0.2989 10 2 14 0.3870 1.1742 10 2 15 -1.4654 0.9368 10 3 10 -3.4351 0.6623 10 3 11 -2.7496 0.1605 10 3 12 0.7120 -0.6941 10 3 13 4.3537 -0.9029 10 3 14 -0.6013 1.1022 10 3 15 1.5312 -0.0849 10 4 10 -1.5320 0.0383 10 4 11 -5.6520 0.5258 10 4 12 -0.7071 -0.3482 10 4 13 -1.4159 -0.1887 10 4 14 1.4734 -0.8213 10 4 15 2.5141 -0.6283 10 5 10 -0.4959 -0.0860 10 5 11 0.0887 -0.0455 10 5 12 -1.6881 0.5789 10 5 13 -1.8743 0.5946 10 5 14 3.9764 -0.5649 10 5 15 -2.4128 0.4726 10 6 10 2.1016 -0.2298 10 6 11 1.1890 0.3026 10 6 12 -3.3081 -0.1132 10 6 13 2.1966 0.7925 10 6 14 0.6241 0.5238 10 6 15 0.4146 0.9457 10 7 10 1.4151 -0.0310 10 7 11 -2.1376 -0.1701 10 7 12 -0.4047 -1.1991 10 7 13 -2.0597 0.2870 10 7 14 -0.4232 -0.5624 10 8 10 -1.5910 0.4956 10 8 11 1.9377 -0.6302 10 8 12 -0.7539 0.2192 10 8 13 -2.5218 -0.5605 10 8 14 -0.6576 -0.7181 10 9 10 0.9954 0.4265 10 9 11 0.3696 -0.3049 10 9 12 -0.8179 1.0069 10 9 13 1.9507 -0.4141 10 10 10 0.5659 0.4503 10 10 11 -2.8297 -0.3965 10 10 12 2.0678 0.2395 10 10 13 -1.2093 -0.7734 10 11 10 0.8287 -0.1581 10 11 11 0.8359 -0.0291 10 11 12 -0.3401 -0.6145 10 12 10 0.4437 -0.6861 10 12 11 0.8999 0.6131 10 13 10 -1.3986 -0.1008 10 14 10 -0.7452 0.4439 11 0 11 0.6804 0.0123 11 1 11 -1.1974 0.6950 11 2 11 1.8222 -0.2878 11 3 11 -1.4522 0.4502 0 0 0 0.0 0.0 ; _shelx_fab_checksum 58977 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group W2 W 1.26811(3) 0.45821(2) 0.80596(2) 0.04599(9) Uani 1 1 d . . . . . W1 W -0.10688(3) 0.19336(2) 0.55656(2) 0.04530(9) Uani 1 1 d . . . . . N13 N 0.5222(4) 0.45124(17) 0.55565(16) 0.0447(11) Uani 1 1 d . . . . . H13 H 0.514650 0.471977 0.532820 0.054 Uiso 0.5 1 calc R U P . . N9 N 1.3187(5) 0.38339(18) 0.82967(16) 0.0451(11) Uani 1 1 d . . . . . N7 N 1.4117(5) 0.4781(2) 0.87110(18) 0.0552(13) Uani 1 1 d . . . . . N8 N 1.5248(5) 0.4523(2) 0.88145(18) 0.0574(14) Uani 1 1 d . . . . . N11 N 1.4443(5) 0.4508(2) 0.77455(17) 0.0547(14) Uani 1 1 d . . . . . N14 N 0.6702(5) 0.5310(2) 0.52917(18) 0.0532(13) Uani 1 1 d . . . . . H14 H 0.594987 0.519441 0.519339 0.064 Uiso 0.5 1 calc R U P . . O2 O 0.1377(5) 0.1495(2) 0.5228(2) 0.0764(15) Uani 1 1 d . . . . . N4 N -0.2023(5) 0.1287(2) 0.63428(18) 0.0531(13) Uani 1 1 d . . . . . N2 N -0.3192(5) 0.11119(19) 0.55314(19) 0.0536(13) Uani 1 1 d . . . . . N1 N -0.2282(5) 0.12738(18) 0.52827(17) 0.0507(12) Uani 1 1 d . . . . . N5 N -0.2892(5) 0.21897(19) 0.57547(18) 0.0499(12) Uani 1 1 d . . . . . N6 N -0.3695(4) 0.1871(2) 0.59460(18) 0.0507(12) Uani 1 1 d . . . . . N3 N -0.0962(5) 0.1546(2) 0.62493(17) 0.0510(12) Uani 1 1 d . . . . . O4 O 1.0388(5) 0.4701(2) 0.86205(19) 0.0763(15) Uani 1 1 d . . . . . N10 N 1.4437(5) 0.3708(2) 0.84733(18) 0.0528(13) Uani 1 1 d . . . . . O1 O -0.1519(6) 0.2439(2) 0.45703(18) 0.0785(15) Uani 1 1 d . . . . . O3 O 1.2212(6) 0.5686(2) 0.7792(2) 0.093(2) Uani 1 1 d . . . . . N12 N 1.5521(5) 0.4293(2) 0.79964(19) 0.0608(15) Uani 1 1 d . . . . . C23 C 1.0352(5) 0.4561(2) 0.71688(19) 0.0425(12) Uani 1 1 d . . . . . C20 C 0.8334(5) 0.4687(2) 0.6403(2) 0.0454(13) Uani 1 1 d . . . . . C14 C 0.6230(5) 0.4476(2) 0.5919(2) 0.0441(13) Uani 1 1 d . . . . . C11 C 0.4356(6) 0.4161(2) 0.5622(2) 0.0444(13) Uani 1 1 d . . . . . C13 C 0.5982(5) 0.4086(2) 0.6228(2) 0.0448(13) Uani 1 1 d . . . . . H13A H 0.651191 0.398641 0.650282 0.054 Uiso 1 1 calc R U . . . C7 C 0.2416(5) 0.3643(2) 0.5446(2) 0.0460(14) Uani 1 1 d . . . . . C15 C 0.7316(6) 0.4773(2) 0.5984(2) 0.0473(14) Uani 1 1 d . . . . . C26 C 1.1417(6) 0.4509(2) 0.75536(19) 0.0459(13) Uani 1 1 d . . . . . C3 C 0.0473(7) 0.1635(2) 0.5359(3) 0.0600(17) Uani 1 1 d . . . . . C28 C 1.1238(7) 0.4648(2) 0.8418(2) 0.0566(16) Uani 1 1 d . . . . . C10 C 0.3197(6) 0.4062(2) 0.5326(2) 0.0520(15) Uani 1 1 d . . . . . C24 C 0.9611(6) 0.4984(2) 0.7119(2) 0.0560(16) Uani 1 1 d . . . . . H24 H 0.979179 0.523096 0.734379 0.067 Uiso 1 1 calc R U . . . C12 C 0.4839(6) 0.3893(2) 0.6044(2) 0.0494(14) Uani 1 1 d . . . . . H12 H 0.443532 0.363289 0.616795 0.059 Uiso 1 1 calc R U . . . C25 C 0.8613(6) 0.5049(2) 0.6746(2) 0.0548(16) Uani 1 1 d . . . . . H25 H 0.812908 0.533420 0.672446 0.066 Uiso 1 1 calc R U . . . C5 C 0.1566(7) 0.2835(3) 0.5250(3) 0.0610(18) Uani 1 1 d . . . . . H5 H 0.152734 0.255883 0.505996 0.073 Uiso 1 1 calc R U . . . C35 C 0.0003(6) 0.1446(3) 0.6595(2) 0.0576(16) Uani 1 1 d . . . . . C4 C 0.0875(6) 0.2855(2) 0.5615(2) 0.0465(13) Uani 1 1 d . . . . . C6 C 0.2330(7) 0.3234(3) 0.5165(2) 0.0660(19) Uani 1 1 d . . . . . H6 H 0.278637 0.322011 0.491430 0.079 Uiso 1 1 calc R U . . . C16 C 0.7533(6) 0.5153(3) 0.5684(2) 0.0587(18) Uani 1 1 d . . . . . C30 C -0.2418(7) 0.1025(2) 0.4878(2) 0.0573(16) Uani 1 1 d . . . . . C1 C -0.0007(6) 0.2456(2) 0.5680(2) 0.0496(14) Uani 1 1 d . . . . . C50 C 1.2483(6) 0.3434(2) 0.8323(2) 0.0532(15) Uani 1 1 d . . . . . C22 C 1.0041(6) 0.4203(3) 0.6829(2) 0.0556(16) Uani 1 1 d . . . . . H22 H 1.050612 0.391322 0.685402 0.067 Uiso 1 1 calc R U . . . C2 C -0.1387(7) 0.2238(3) 0.4928(2) 0.0595(17) Uani 1 1 d . . . . . C8 C 0.1748(6) 0.3655(2) 0.5817(2) 0.0563(16) Uani 1 1 d . . . . . H8 H 0.181628 0.392765 0.601394 0.068 Uiso 1 1 calc R U . . . C21 C 0.9053(6) 0.4265(3) 0.6452(2) 0.0559(16) Uani 1 1 d . . . . . H21 H 0.887199 0.401788 0.622801 0.067 Uiso 1 1 calc R U . . . C32 C -0.3910(7) 0.0762(3) 0.5280(3) 0.0644(18) Uani 1 1 d . . . . . C45 C 1.4181(7) 0.5130(3) 0.9042(2) 0.0623(18) Uani 1 1 d . . . . . C47 C 1.5999(7) 0.4713(3) 0.9205(3) 0.074(2) Uani 1 1 d . . . . . C31 C -0.3438(8) 0.0704(3) 0.4867(3) 0.069(2) Uani 1 1 d . . . . . H31 H -0.374535 0.048932 0.462309 0.083 Uiso 1 1 calc R U . . . C36 C -0.0401(8) 0.1116(3) 0.6909(3) 0.072(2) Uani 1 1 d . . . . . H36 H 0.009009 0.098438 0.717888 0.087 Uiso 1 1 calc R U . . . C55 C 1.4752(8) 0.4669(3) 0.7337(3) 0.069(2) Uani 1 1 d . . . . . C37 C -0.1669(8) 0.1024(3) 0.6742(3) 0.073(2) Uani 1 1 d . . . . . C39 C -0.2945(8) 0.3052(3) 0.5484(3) 0.073(2) Uani 1 1 d . . . . . H39A H -0.215088 0.313707 0.568115 0.109 Uiso 1 1 calc R U . . . H39B H -0.352748 0.332265 0.546927 0.109 Uiso 1 1 calc R U . . . H39C H -0.278988 0.297595 0.517166 0.109 Uiso 1 1 calc R U . . . C17 C 0.8674(7) 0.5433(3) 0.5724(3) 0.082(3) Uani 1 1 d . . . . . H17 H 0.938866 0.540081 0.595935 0.099 Uiso 1 1 calc R U . . . C42 C -0.4781(7) 0.2105(3) 0.5982(3) 0.0660(19) Uani 1 1 d . . . . . C27 C 1.2420(7) 0.5282(3) 0.7900(3) 0.0663(19) Uani 1 1 d . . . . . C19 C 0.7279(6) 0.5683(3) 0.5084(2) 0.0603(18) Uani 1 1 d . . . . . C29 C -0.1594(9) 0.1089(3) 0.4515(2) 0.074(2) Uani 1 1 d . . . . . H29A H -0.166049 0.141938 0.440073 0.110 Uiso 1 1 calc R U . . . H29B H -0.186381 0.086896 0.425677 0.110 Uiso 1 1 calc R U . . . H29C H -0.072028 0.102067 0.465014 0.110 Uiso 1 1 calc R U . . . C49 C 1.1061(7) 0.3435(3) 0.8159(3) 0.0663(19) Uani 1 1 d . . . . . H49A H 1.066206 0.365384 0.835197 0.100 Uiso 1 1 calc R U . . . H49B H 1.073102 0.311092 0.818401 0.100 Uiso 1 1 calc R U . . . H49C H 1.088066 0.354011 0.783510 0.100 Uiso 1 1 calc R U . . . C40 C -0.3515(7) 0.2617(3) 0.5688(3) 0.0627(18) Uani 1 1 d . . . . . C56 C 1.6025(9) 0.4565(3) 0.7335(3) 0.082(3) Uani 1 1 d . . . . . H56 H 1.648658 0.463949 0.709488 0.099 Uiso 1 1 calc R U . . . C52 C 1.4480(6) 0.3237(3) 0.8607(2) 0.0561(16) Uani 1 1 d . . . . . C34 C 0.1286(7) 0.1669(3) 0.6608(3) 0.072(2) Uani 1 1 d . . . . . H34A H 0.175119 0.148892 0.640410 0.108 Uiso 1 1 calc R U . . . H34B H 0.174689 0.165932 0.692610 0.108 Uiso 1 1 calc R U . . . H34C H 0.119069 0.200155 0.650318 0.108 Uiso 1 1 calc R U . . . C41 C -0.4700(7) 0.2575(3) 0.5834(3) 0.070(2) Uani 1 1 d . . . . . H41 H -0.531375 0.281887 0.583061 0.085 Uiso 1 1 calc R U . . . C9 C 0.0973(7) 0.3268(2) 0.5905(2) 0.0573(16) Uani 1 1 d . . . . . H9 H 0.051910 0.328345 0.615578 0.069 Uiso 1 1 calc R U . . . C46 C 1.5332(8) 0.5101(3) 0.9352(3) 0.077(2) Uani 1 1 d . . . . . H46 H 1.560259 0.530449 0.960899 0.092 Uiso 1 1 calc R U . . . C51 C 1.3270(7) 0.3053(3) 0.8516(2) 0.0626(17) Uani 1 1 d . . . . . H51 H 1.301945 0.273523 0.857102 0.075 Uiso 1 1 calc R U . . . B1 B -0.3308(7) 0.1323(3) 0.6015(3) 0.0537(18) Uani 1 1 d . . . . . C44 C 1.3141(9) 0.5474(3) 0.9063(3) 0.078(2) Uani 1 1 d . . . . . H44A H 1.290464 0.562910 0.876097 0.117 Uiso 1 1 calc R U . . . H44B H 1.341669 0.571781 0.929943 0.117 Uiso 1 1 calc R U . . . H44C H 1.241505 0.530279 0.914376 0.117 Uiso 1 1 calc R U . . . C43 C -0.5852(7) 0.1854(3) 0.6173(4) 0.090(3) Uani 1 1 d . . . . . H43A H -0.625835 0.162237 0.594498 0.135 Uiso 1 1 calc R U . . . H43B H -0.646864 0.209214 0.623548 0.135 Uiso 1 1 calc R U . . . H43C H -0.551309 0.168670 0.646136 0.135 Uiso 1 1 calc R U . . . C18 C 0.8540(7) 0.5757(3) 0.5361(3) 0.086(3) Uani 1 1 d . . . . . H18 H 0.914631 0.598394 0.530058 0.104 Uiso 1 1 calc R U . . . C33 C -0.5034(9) 0.0533(3) 0.5452(3) 0.094(3) Uani 1 1 d . . . . . H33A H -0.474773 0.036383 0.574332 0.141 Uiso 1 1 calc R U . . . H33B H -0.544192 0.030599 0.521905 0.141 Uiso 1 1 calc R U . . . H33C H -0.563442 0.078257 0.550238 0.141 Uiso 1 1 calc R U . . . C48 C 1.7288(9) 0.4506(4) 0.9398(3) 0.106(3) Uani 1 1 d . . . . . H48A H 1.720568 0.416287 0.945673 0.159 Uiso 1 1 calc R U . . . H48B H 1.762920 0.466855 0.968774 0.159 Uiso 1 1 calc R U . . . H48C H 1.785443 0.455223 0.917216 0.159 Uiso 1 1 calc R U . . . C57 C 1.6482(7) 0.4332(3) 0.7749(3) 0.073(2) Uani 1 1 d . . . . . B2 B 1.5510(7) 0.4095(3) 0.8497(3) 0.0577(19) Uani 1 1 d . . . . . C38 C -0.2600(9) 0.0690(4) 0.6934(3) 0.107(4) Uani 1 1 d . . . . . H38A H -0.325542 0.088178 0.704090 0.161 Uiso 1 1 calc R U . . . H38B H -0.215100 0.050423 0.719384 0.161 Uiso 1 1 calc R U . . . H38C H -0.298386 0.047146 0.668892 0.161 Uiso 1 1 calc R U . . . C54 C 1.3812(9) 0.4907(3) 0.6967(3) 0.086(3) Uani 1 1 d . . . . . H54A H 1.308901 0.469544 0.687992 0.130 Uiso 1 1 calc R U . . . H54B H 1.420561 0.497201 0.669502 0.130 Uiso 1 1 calc R U . . . H54C H 1.353205 0.520900 0.708730 0.130 Uiso 1 1 calc R U . . . C53 C 1.5698(8) 0.2991(3) 0.8834(3) 0.085(3) Uani 1 1 d . . . . . H53A H 1.630593 0.299643 0.861979 0.128 Uiso 1 1 calc R U . . . H53B H 1.552017 0.265903 0.890868 0.128 Uiso 1 1 calc R U . . . H53C H 1.604705 0.316172 0.911920 0.128 Uiso 1 1 calc R U . . . C58 C 1.7813(8) 0.4136(4) 0.7928(4) 0.104(3) Uani 1 1 d . . . . . H58A H 1.822354 0.433762 0.818294 0.156 Uiso 1 1 calc R U . . . H58B H 1.830726 0.413812 0.767618 0.156 Uiso 1 1 calc R U . . . H58C H 1.774962 0.380751 0.803997 0.156 Uiso 1 1 calc R U . . . C79 C 0.4354(18) 0.3209(7) 0.7279(5) 0.191(6) Uani 1 1 d D U . . . H79A H 0.462283 0.351975 0.716642 0.229 Uiso 1 1 calc R U . . . H79B H 0.446636 0.323049 0.762127 0.229 Uiso 1 1 calc R U . . . C80 C 0.2978(18) 0.3163(7) 0.7108(5) 0.206(8) Uani 1 1 d D U . . . H80A H 0.283440 0.310926 0.677189 0.309 Uiso 1 1 calc R U . . . H80B H 0.255250 0.345734 0.717676 0.309 Uiso 1 1 calc R U . . . H80C H 0.264383 0.289180 0.726154 0.309 Uiso 1 1 calc R U . . . C74 C 0.9192(19) 0.2807(6) 0.6935(6) 0.222(8) Uani 1 1 d D U . . . H74A H 0.900552 0.266546 0.662495 0.333 Uiso 1 1 calc R U . . . H74B H 1.010339 0.283030 0.703031 0.333 Uiso 1 1 calc R U . . . H74C H 0.882114 0.312747 0.692987 0.333 Uiso 1 1 calc R U . . . C76 C 0.724(2) 0.2461(8) 0.7161(9) 0.273(7) Uani 1 1 d D U . . . H76A H 0.695463 0.240114 0.682637 0.327 Uiso 1 1 calc R U . . . H76B H 0.696544 0.219126 0.733873 0.327 Uiso 1 1 calc R U . . . C77 C 0.672(2) 0.2916(8) 0.7301(9) 0.255(7) Uani 1 1 d D U . . . H77A H 0.700358 0.319018 0.713028 0.306 Uiso 1 1 calc R U . . . H77B H 0.696008 0.297185 0.763772 0.306 Uiso 1 1 calc R U . . . C75 C 0.867(2) 0.2508(7) 0.7261(7) 0.243(7) Uani 1 1 d D U . . . H75A H 0.891533 0.264255 0.757644 0.291 Uiso 1 1 calc R U . . . H75B H 0.904264 0.218475 0.726017 0.291 Uiso 1 1 calc R U . . . C78 C 0.525(2) 0.2842(7) 0.7165(7) 0.221(7) Uani 1 1 d D U . . . H78A H 0.507206 0.279175 0.682587 0.265 Uiso 1 1 calc R U . . . H78B H 0.504656 0.253812 0.731059 0.265 Uiso 1 1 calc R U . . . C62 C 0.3018(17) 0.1057(6) 0.8972(6) 0.199(6) Uani 1 1 d D U . . . H62A H 0.222389 0.095507 0.877684 0.238 Uiso 1 1 calc R U . . . H62B H 0.361263 0.078458 0.899615 0.238 Uiso 1 1 calc R U . . . C60 C 0.2770(19) 0.1194(6) 0.9455(6) 0.209(6) Uani 1 1 d D U . . . H60A H 0.352607 0.134155 0.963806 0.251 Uiso 1 1 calc R U . . . H60B H 0.206781 0.142499 0.943177 0.251 Uiso 1 1 calc R U . . . C64 C 0.367(2) 0.1396(9) 0.8234(7) 0.267(8) Uani 1 1 d D U . . . H64A H 0.294434 0.153405 0.802528 0.321 Uiso 1 1 calc R U . . . H64B H 0.369322 0.104619 0.817966 0.321 Uiso 1 1 calc R U . . . C59 C 0.244(2) 0.0738(6) 0.9682(7) 0.251(9) Uani 1 1 d D U . . . H59A H 0.298404 0.070190 0.998299 0.376 Uiso 1 1 calc R U . . . H59B H 0.256201 0.046511 0.948349 0.376 Uiso 1 1 calc R U . . . H59C H 0.156220 0.075036 0.972641 0.376 Uiso 1 1 calc R U . . . C63 C 0.359(2) 0.1502(7) 0.8737(6) 0.234(7) Uani 1 1 d D U . . . H63A H 0.305629 0.178672 0.875403 0.281 Uiso 1 1 calc R U . . . H63B H 0.443996 0.157379 0.890775 0.281 Uiso 1 1 calc R U . . . C65 C 0.489(3) 0.1630(10) 0.8157(8) 0.281(9) Uani 1 1 d D U . . . H65A H 0.477804 0.198148 0.816671 0.337 Uiso 1 1 calc R U . . . H65B H 0.555269 0.154154 0.841804 0.337 Uiso 1 1 calc R U . . . C66 C 0.533(2) 0.1501(9) 0.7709(8) 0.291(11) Uani 1 1 d D U . . . H66A H 0.507036 0.175179 0.747838 0.436 Uiso 1 1 calc R U . . . H66B H 0.495053 0.119566 0.759399 0.436 Uiso 1 1 calc R U . . . H66C H 0.624237 0.147190 0.776315 0.436 Uiso 1 1 calc R U . . . H2 H 1.640(5) 0.3940(19) 0.8638(18) 0.034(14) Uiso 1 1 d . . . . . H1 H -0.410(7) 0.115(3) 0.618(2) 0.07(2) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W2 0.03994(15) 0.05315(17) 0.04147(14) -0.00065(12) -0.00331(10) -0.00152(12) W1 0.04424(15) 0.03950(14) 0.05390(16) -0.00049(12) 0.01323(11) -0.01118(11) N13 0.039(3) 0.047(3) 0.046(2) 0.013(2) -0.002(2) -0.012(2) N9 0.042(3) 0.048(3) 0.042(2) 0.003(2) -0.003(2) 0.006(2) N7 0.050(3) 0.058(3) 0.054(3) -0.003(3) -0.001(2) 0.000(2) N8 0.048(3) 0.072(4) 0.046(3) 0.000(3) -0.012(2) -0.008(3) N11 0.034(3) 0.084(4) 0.047(3) -0.009(3) 0.011(2) -0.010(3) N14 0.040(3) 0.062(3) 0.052(3) 0.021(2) -0.008(2) -0.019(2) O2 0.067(3) 0.068(3) 0.104(4) 0.004(3) 0.043(3) 0.011(3) N4 0.047(3) 0.059(3) 0.057(3) 0.011(3) 0.016(2) -0.015(2) N2 0.054(3) 0.046(3) 0.060(3) -0.005(2) 0.008(2) -0.019(2) N1 0.058(3) 0.043(3) 0.052(3) 0.003(2) 0.011(2) -0.018(2) N5 0.040(3) 0.048(3) 0.063(3) -0.008(2) 0.013(2) -0.001(2) N6 0.031(2) 0.064(3) 0.061(3) -0.009(3) 0.018(2) -0.013(2) N3 0.047(3) 0.057(3) 0.050(3) 0.001(2) 0.012(2) -0.005(2) O4 0.052(3) 0.105(4) 0.075(3) -0.015(3) 0.019(3) 0.008(3) N10 0.047(3) 0.059(3) 0.050(3) -0.003(2) -0.001(2) 0.012(2) O1 0.110(5) 0.067(3) 0.058(3) 0.007(3) 0.013(3) -0.012(3) O3 0.102(5) 0.054(3) 0.108(4) 0.017(3) -0.026(4) -0.005(3) N12 0.039(3) 0.084(4) 0.059(3) -0.012(3) 0.008(2) -0.007(3) C23 0.038(3) 0.052(3) 0.036(3) 0.001(2) 0.002(2) -0.004(2) C20 0.034(3) 0.051(3) 0.049(3) 0.005(3) -0.002(2) -0.011(2) C14 0.041(3) 0.044(3) 0.046(3) 0.011(2) 0.002(2) -0.004(2) C11 0.043(3) 0.042(3) 0.047(3) 0.006(2) 0.005(2) -0.003(2) C13 0.039(3) 0.048(3) 0.043(3) 0.005(3) -0.002(2) -0.003(2) C7 0.036(3) 0.052(3) 0.045(3) 0.007(3) -0.005(2) -0.015(3) C15 0.040(3) 0.056(4) 0.043(3) 0.011(3) -0.003(2) -0.007(3) C26 0.044(3) 0.054(3) 0.037(3) 0.001(3) 0.000(2) -0.002(3) C3 0.065(4) 0.040(3) 0.078(5) 0.002(3) 0.022(4) -0.010(3) C28 0.060(4) 0.053(4) 0.050(3) -0.003(3) -0.011(3) 0.001(3) C10 0.048(3) 0.056(4) 0.050(3) 0.012(3) 0.000(3) -0.015(3) C24 0.051(4) 0.056(4) 0.055(4) -0.008(3) -0.007(3) -0.005(3) C12 0.052(4) 0.045(3) 0.048(3) 0.012(3) 0.000(3) -0.007(3) C25 0.045(3) 0.043(3) 0.071(4) 0.007(3) -0.007(3) -0.002(3) C5 0.061(4) 0.052(4) 0.077(4) -0.016(3) 0.032(3) -0.026(3) C35 0.044(3) 0.063(4) 0.067(4) 0.004(3) 0.011(3) -0.004(3) C4 0.047(3) 0.040(3) 0.051(3) 0.006(3) 0.004(3) -0.009(3) C6 0.065(4) 0.077(5) 0.060(4) 0.001(4) 0.022(3) -0.027(4) C16 0.039(3) 0.076(5) 0.056(4) 0.021(3) -0.008(3) -0.022(3) C30 0.073(4) 0.043(3) 0.057(4) -0.003(3) 0.011(3) -0.014(3) C1 0.046(3) 0.053(4) 0.052(3) -0.002(3) 0.015(3) -0.007(3) C50 0.052(4) 0.052(4) 0.054(3) -0.001(3) 0.004(3) 0.000(3) C22 0.045(3) 0.060(4) 0.057(4) -0.004(3) -0.005(3) 0.012(3) C2 0.069(4) 0.050(4) 0.062(4) -0.007(3) 0.016(3) -0.011(3) C8 0.056(4) 0.045(3) 0.068(4) -0.005(3) 0.011(3) -0.016(3) C21 0.046(3) 0.063(4) 0.053(3) -0.015(3) -0.008(3) 0.003(3) C32 0.067(5) 0.055(4) 0.070(4) 0.000(3) 0.007(4) -0.024(3) C45 0.070(5) 0.064(4) 0.050(4) -0.016(3) 0.003(3) -0.013(4) C47 0.057(4) 0.094(6) 0.060(4) -0.004(4) -0.020(3) -0.011(4) C31 0.085(5) 0.056(4) 0.063(4) -0.008(3) 0.003(4) -0.022(4) C36 0.067(5) 0.078(5) 0.070(4) 0.019(4) 0.004(4) -0.003(4) C55 0.068(5) 0.085(5) 0.059(4) -0.012(4) 0.023(4) -0.021(4) C37 0.068(5) 0.075(5) 0.083(5) 0.028(4) 0.026(4) -0.008(4) C39 0.068(5) 0.052(4) 0.100(6) 0.001(4) 0.021(4) 0.007(3) C17 0.046(4) 0.108(7) 0.080(5) 0.045(5) -0.023(4) -0.038(4) C42 0.047(4) 0.070(5) 0.084(5) -0.009(4) 0.021(3) -0.010(3) C27 0.057(4) 0.069(5) 0.063(4) -0.002(4) -0.019(3) -0.010(3) C19 0.046(4) 0.071(4) 0.058(4) 0.022(3) -0.008(3) -0.028(3) C29 0.112(7) 0.055(4) 0.057(4) 0.000(3) 0.024(4) -0.012(4) C49 0.054(4) 0.067(5) 0.075(4) -0.003(4) 0.001(3) -0.015(3) C40 0.052(4) 0.062(4) 0.074(4) -0.014(4) 0.011(3) 0.000(3) C56 0.084(6) 0.093(6) 0.078(5) -0.020(5) 0.036(5) -0.031(5) C52 0.055(4) 0.057(4) 0.054(4) -0.007(3) 0.003(3) 0.013(3) C34 0.047(4) 0.081(5) 0.083(5) 0.014(4) -0.002(4) -0.005(4) C41 0.052(4) 0.068(5) 0.092(5) -0.010(4) 0.015(4) 0.003(3) C9 0.060(4) 0.054(4) 0.062(4) -0.007(3) 0.023(3) -0.024(3) C46 0.085(6) 0.084(6) 0.053(4) -0.020(4) -0.011(4) -0.020(5) C51 0.069(5) 0.057(4) 0.060(4) -0.003(3) 0.007(3) 0.002(3) B1 0.044(4) 0.058(4) 0.060(4) 0.003(4) 0.013(3) -0.019(3) C44 0.095(6) 0.072(5) 0.063(4) -0.013(4) 0.005(4) -0.003(4) C43 0.043(4) 0.102(7) 0.132(8) -0.029(6) 0.034(5) -0.011(4) C18 0.055(4) 0.109(7) 0.084(5) 0.050(5) -0.019(4) -0.047(4) C33 0.085(6) 0.079(6) 0.114(7) -0.005(5) 0.004(5) -0.051(5) C48 0.072(6) 0.124(9) 0.104(7) -0.019(6) -0.036(5) -0.013(6) C57 0.060(5) 0.080(5) 0.085(5) -0.018(4) 0.028(4) -0.021(4) B2 0.037(4) 0.073(5) 0.059(4) -0.003(4) -0.002(3) 0.004(3) C38 0.110(8) 0.117(8) 0.097(7) 0.061(6) 0.019(6) -0.033(6) C54 0.105(7) 0.101(7) 0.055(4) 0.011(4) 0.019(4) -0.011(5) C53 0.070(5) 0.078(6) 0.099(6) 0.011(5) -0.011(5) 0.022(4) C58 0.057(5) 0.133(9) 0.131(8) -0.009(7) 0.038(5) 0.002(5) C79 0.274(16) 0.197(14) 0.100(9) -0.018(10) 0.032(10) -0.002(13) C80 0.252(17) 0.27(2) 0.080(8) 0.004(10) -0.009(10) 0.030(16) C74 0.35(2) 0.136(14) 0.188(16) -0.034(12) 0.064(16) -0.062(15) C76 0.281(16) 0.228(15) 0.294(15) -0.037(14) 0.004(16) -0.029(14) C77 0.297(15) 0.195(15) 0.254(14) -0.030(13) -0.011(15) -0.026(14) C75 0.284(16) 0.185(15) 0.267(17) -0.036(12) 0.071(16) -0.089(13) C78 0.294(16) 0.186(14) 0.173(12) -0.041(11) 0.016(13) 0.004(13) C62 0.187(13) 0.238(15) 0.179(12) 0.008(11) 0.052(10) 0.109(11) C60 0.231(15) 0.202(15) 0.216(13) 0.039(11) 0.102(12) 0.057(12) C64 0.33(2) 0.286(17) 0.195(12) -0.075(12) 0.080(14) -0.015(16) C59 0.29(2) 0.188(17) 0.32(2) 0.080(16) 0.187(18) -0.002(16) C63 0.268(16) 0.258(16) 0.184(12) -0.025(12) 0.061(12) 0.037(14) C65 0.35(2) 0.283(19) 0.227(16) -0.070(15) 0.084(15) -0.027(17) C66 0.35(3) 0.27(2) 0.27(2) -0.04(2) 0.100(19) 0.00(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C26 W2 C27 82.3(3) . . ? C26 W2 C28 84.0(3) . . ? C27 W2 C28 86.6(3) . . ? C26 W2 N9 104.8(2) . . ? C27 W2 N9 172.8(2) . . ? C28 W2 N9 95.4(2) . . ? C26 W2 N11 103.0(2) . . ? C27 W2 N11 95.2(3) . . ? C28 W2 N11 173.0(2) . . ? N9 W2 N11 82.0(2) . . ? C26 W2 N7 171.4(2) . . ? C27 W2 N7 90.3(2) . . ? C28 W2 N7 91.1(2) . . ? N9 W2 N7 82.75(19) . . ? N11 W2 N7 82.05(19) . . ? C1 W1 C2 80.9(3) . . ? C1 W1 C3 82.2(3) . . ? C2 W1 C3 85.5(3) . . ? C1 W1 N5 104.2(2) . . ? C2 W1 N5 94.0(3) . . ? C3 W1 N5 173.4(2) . . ? C1 W1 N3 106.1(2) . . ? C2 W1 N3 172.4(2) . . ? C3 W1 N3 98.1(2) . . ? N5 W1 N3 81.58(19) . . ? C1 W1 N1 169.0(2) . . ? C2 W1 N1 90.3(2) . . ? C3 W1 N1 90.6(2) . . ? N5 W1 N1 82.84(19) . . ? N3 W1 N1 83.07(18) . . ? C11 N13 C14 107.6(4) . . ? C11 N13 H13 126.2 . . ? C14 N13 H13 126.2 . . ? C50 N9 N10 106.5(5) . . ? C50 N9 W2 132.3(4) . . ? N10 N9 W2 121.1(4) . . ? C45 N7 N8 105.8(5) . . ? C45 N7 W2 134.6(5) . . ? N8 N7 W2 119.5(4) . . ? C47 N8 N7 110.4(6) . . ? C47 N8 B2 129.7(6) . . ? N7 N8 B2 119.9(5) . . ? C55 N11 N12 107.2(6) . . ? C55 N11 W2 132.0(5) . . ? N12 N11 W2 120.6(4) . . ? C19 N14 C16 108.4(5) . . ? C19 N14 H14 125.8 . . ? C16 N14 H14 125.8 . . ? C37 N4 N3 108.4(5) . . ? C37 N4 B1 130.6(6) . . ? N3 N4 B1 121.0(5) . . ? C32 N2 N1 109.6(5) . . ? C32 N2 B1 129.0(6) . . ? N1 N2 B1 121.4(5) . . ? C30 N1 N2 107.7(5) . . ? C30 N1 W1 133.4(4) . . ? N2 N1 W1 118.4(4) . . ? C40 N5 N6 106.5(5) . . ? C40 N5 W1 132.3(5) . . ? N6 N5 W1 120.9(4) . . ? C42 N6 N5 108.6(6) . . ? C42 N6 B1 131.6(5) . . ? N5 N6 B1 119.2(5) . . ? C35 N3 N4 107.3(5) . . ? C35 N3 W1 132.8(4) . . ? N4 N3 W1 119.3(4) . . ? C52 N10 N9 109.2(5) . . ? C52 N10 B2 130.9(6) . . ? N9 N10 B2 119.8(5) . . ? C57 N12 N11 109.1(6) . . ? C57 N12 B2 130.4(7) . . ? N11 N12 B2 120.4(5) . . ? C22 C23 C24 117.0(5) . . ? C22 C23 C26 122.1(6) . . ? C24 C23 C26 120.9(5) . . ? C21 C20 C25 118.4(5) . . ? C21 C20 C15 121.8(6) . . ? C25 C20 C15 119.7(6) . . ? N13 C14 C15 125.6(5) . . ? N13 C14 C13 108.9(5) . . ? C15 C14 C13 125.5(5) . . ? N13 C11 C10 126.6(5) . . ? N13 C11 C12 108.8(5) . . ? C10 C11 C12 124.5(5) . . ? C12 C13 C14 107.2(5) . . ? C12 C13 H13A 126.4 . . ? C14 C13 H13A 126.4 . . ? C8 C7 C6 118.8(6) . . ? C8 C7 C10 122.5(6) . . ? C6 C7 C10 118.7(6) . . ? C16 C15 C14 124.7(5) . . ? C16 C15 C20 116.3(5) . . ? C14 C15 C20 119.0(5) . . ? C23 C26 W2 167.6(5) . . ? O2 C3 W1 175.2(6) . . ? O4 C28 W2 177.8(6) . . ? C19 C10 C11 125.1(6) 3_666 . ? C19 C10 C7 116.5(5) 3_666 . ? C11 C10 C7 118.4(5) . . ? C25 C24 C23 122.0(6) . . ? C25 C24 H24 119.0 . . ? C23 C24 H24 119.0 . . ? C13 C12 C11 107.5(5) . . ? C13 C12 H12 126.3 . . ? C11 C12 H12 126.3 . . ? C24 C25 C20 120.0(6) . . ? C24 C25 H25 120.0 . . ? C20 C25 H25 120.0 . . ? C4 C5 C6 119.9(6) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? N3 C35 C36 109.6(6) . . ? N3 C35 C34 121.5(6) . . ? C36 C35 C34 128.9(7) . . ? C5 C4 C9 119.2(6) . . ? C5 C4 C1 119.9(6) . . ? C9 C4 C1 120.8(6) . . ? C7 C6 C5 121.1(6) . . ? C7 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? N14 C16 C15 126.1(5) . . ? N14 C16 C17 108.6(5) . . ? C15 C16 C17 125.3(6) . . ? N1 C30 C31 108.4(6) . . ? N1 C30 C29 124.2(6) . . ? C31 C30 C29 127.4(6) . . ? C4 C1 W1 161.9(5) . . ? N9 C50 C51 109.6(6) . . ? N9 C50 C49 121.4(6) . . ? C51 C50 C49 129.0(7) . . ? C21 C22 C23 121.6(6) . . ? C21 C22 H22 119.2 . . ? C23 C22 H22 119.2 . . ? O1 C2 W1 175.4(6) . . ? C7 C8 C9 121.1(6) . . ? C7 C8 H8 119.5 . . ? C9 C8 H8 119.5 . . ? C20 C21 C22 121.1(6) . . ? C20 C21 H21 119.5 . . ? C22 C21 H21 119.5 . . ? N2 C32 C31 106.8(6) . . ? N2 C32 C33 121.9(7) . . ? C31 C32 C33 131.2(7) . . ? N7 C45 C46 110.4(7) . . ? N7 C45 C44 122.6(6) . . ? C46 C45 C44 126.9(7) . . ? N8 C47 C46 106.6(7) . . ? N8 C47 C48 122.0(8) . . ? C46 C47 C48 131.4(7) . . ? C32 C31 C30 107.5(6) . . ? C32 C31 H31 126.3 . . ? C30 C31 H31 126.3 . . ? C37 C36 C35 106.3(6) . . ? C37 C36 H36 126.8 . . ? C35 C36 H36 126.8 . . ? N11 C55 C56 108.4(8) . . ? N11 C55 C54 122.6(7) . . ? C56 C55 C54 129.0(7) . . ? N4 C37 C36 108.4(6) . . ? N4 C37 C38 121.6(7) . . ? C36 C37 C38 130.0(8) . . ? C40 C39 H39A 109.5 . . ? C40 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C40 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C18 C17 C16 108.0(6) . . ? C18 C17 H17 126.0 . . ? C16 C17 H17 126.0 . . ? N6 C42 C41 109.3(6) . . ? N6 C42 C43 121.3(7) . . ? C41 C42 C43 129.4(7) . . ? O3 C27 W2 176.6(6) . . ? N14 C19 C10 128.0(5) . 3_666 ? N14 C19 C18 107.5(5) . . ? C10 C19 C18 124.5(6) 3_666 . ? C30 C29 H29A 109.5 . . ? C30 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C30 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N5 C40 C41 109.4(7) . . ? N5 C40 C39 121.9(6) . . ? C41 C40 C39 128.7(7) . . ? C57 C56 C55 107.4(7) . . ? C57 C56 H56 126.3 . . ? C55 C56 H56 126.3 . . ? N10 C52 C51 108.3(6) . . ? N10 C52 C53 122.5(7) . . ? C51 C52 C53 129.1(7) . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C35 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C42 C41 C40 106.1(7) . . ? C42 C41 H41 126.9 . . ? C40 C41 H41 126.9 . . ? C8 C9 C4 120.0(6) . . ? C8 C9 H9 120.0 . . ? C4 C9 H9 120.0 . . ? C47 C46 C45 106.8(6) . . ? C47 C46 H46 126.6 . . ? C45 C46 H46 126.6 . . ? C52 C51 C50 106.4(7) . . ? C52 C51 H51 126.8 . . ? C50 C51 H51 126.8 . . ? N4 B1 N2 109.8(6) . . ? N4 B1 N6 109.3(5) . . ? N2 B1 N6 107.9(6) . . ? N4 B1 H1 111(3) . . ? N2 B1 H1 113(3) . . ? N6 B1 H1 105(4) . . ? C45 C44 H44A 109.5 . . ? C45 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C45 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C17 C18 C19 107.4(6) . . ? C17 C18 H18 126.3 . . ? C19 C18 H18 126.3 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? 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 . . ? N12 C57 C56 107.9(8) . . ? N12 C57 C58 122.5(8) . . ? C56 C57 C58 129.7(8) . . ? N12 B2 N8 108.2(6) . . ? N12 B2 N10 108.6(5) . . ? N8 B2 N10 110.2(6) . . ? N12 B2 H2 111(3) . . ? N8 B2 H2 109(3) . . ? N10 B2 H2 110(3) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C55 C54 H54A 109.5 . . ? C55 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C55 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C78 C79 C80 121.1(19) . . ? C78 C79 H79A 107.1 . . ? C80 C79 H79A 107.1 . . ? C78 C79 H79B 107.1 . . ? C80 C79 H79B 107.1 . . ? H79A C79 H79B 106.8 . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C75 C74 H74A 109.5 . . ? C75 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C75 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C77 C76 C75 107.1(19) . . ? C77 C76 H76A 110.3 . . ? C75 C76 H76A 110.3 . . ? C77 C76 H76B 110.3 . . ? C75 C76 H76B 110.3 . . ? H76A C76 H76B 108.6 . . ? C76 C77 C78 103.4(17) . . ? C76 C77 H77A 111.1 . . ? C78 C77 H77A 111.1 . . ? C76 C77 H77B 111.1 . . ? C78 C77 H77B 111.1 . . ? H77A C77 H77B 109.1 . . ? C74 C75 C76 114.4(17) . . ? C74 C75 H75A 108.7 . . ? C76 C75 H75A 108.7 . . ? C74 C75 H75B 108.7 . . ? C76 C75 H75B 108.7 . . ? H75A C75 H75B 107.6 . . ? C79 C78 C77 121.1(19) . . ? C79 C78 H78A 107.1 . . ? C77 C78 H78A 107.1 . . ? C79 C78 H78B 107.1 . . ? C77 C78 H78B 107.1 . . ? H78A C78 H78B 106.8 . . ? C60 C62 C63 110.0(13) . . ? C60 C62 H62A 109.7 . . ? C63 C62 H62A 109.7 . . ? C60 C62 H62B 109.7 . . ? C63 C62 H62B 109.7 . . ? H62A C62 H62B 108.2 . . ? C59 C60 C62 106.6(16) . . ? C59 C60 H60A 110.4 . . ? C62 C60 H60A 110.4 . . ? C59 C60 H60B 110.4 . . ? C62 C60 H60B 110.4 . . ? H60A C60 H60B 108.6 . . ? C63 C64 C65 104.4(19) . . ? C63 C64 H64A 110.9 . . ? C65 C64 H64A 110.9 . . ? C63 C64 H64B 110.9 . . ? C65 C64 H64B 110.9 . . ? H64A C64 H64B 108.9 . . ? C60 C59 H59A 109.5 . . ? C60 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C60 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C64 C63 C62 110.7(18) . . ? C64 C63 H63A 109.5 . . ? C62 C63 H63A 109.5 . . ? C64 C63 H63B 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 108.1 . . ? C66 C65 C64 115(2) . . ? C66 C65 H65A 108.4 . . ? C64 C65 H65A 108.4 . . ? C66 C65 H65B 108.4 . . ? C64 C65 H65B 108.4 . . ? H65A C65 H65B 107.5 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag W2 C26 1.814(5) . ? W2 C27 1.979(8) . ? W2 C28 1.985(8) . ? W2 N9 2.196(5) . ? W2 N11 2.210(5) . ? W2 N7 2.271(5) . ? W1 C1 1.816(6) . ? W1 C2 1.985(7) . ? W1 C3 2.000(7) . ? W1 N5 2.203(5) . ? W1 N3 2.214(5) . ? W1 N1 2.285(5) . ? N13 C11 1.363(7) . ? N13 C14 1.365(7) . ? N13 H13 0.8600 . ? N9 C50 1.334(8) . ? N9 N10 1.380(7) . ? N7 C45 1.341(8) . ? N7 N8 1.379(8) . ? N8 C47 1.364(8) . ? N8 B2 1.537(10) . ? N11 C55 1.340(9) . ? N11 N12 1.376(8) . ? N14 C19 1.375(7) . ? N14 C16 1.376(7) . ? N14 H14 0.8600 . ? O2 C3 1.150(8) . ? N4 C37 1.352(9) . ? N4 N3 1.391(7) . ? N4 B1 1.523(9) . ? N2 C32 1.354(8) . ? N2 N1 1.364(7) . ? N2 B1 1.526(9) . ? N1 C30 1.331(8) . ? N5 C40 1.341(9) . ? N5 N6 1.393(7) . ? N6 C42 1.335(9) . ? N6 B1 1.558(10) . ? N3 C35 1.329(8) . ? O4 C28 1.157(8) . ? N10 C52 1.344(9) . ? N10 B2 1.547(10) . ? O1 C2 1.153(8) . ? O3 C27 1.160(9) . ? N12 C57 1.338(9) . ? N12 B2 1.536(10) . ? C23 C22 1.384(8) . ? C23 C24 1.393(9) . ? C23 C26 1.448(8) . ? C20 C21 1.377(9) . ? C20 C25 1.394(9) . ? C20 C15 1.493(7) . ? C14 C15 1.395(8) . ? C14 C13 1.437(8) . ? C11 C10 1.398(8) . ? C11 C12 1.436(8) . ? C13 C12 1.346(8) . ? C13 H13A 0.9300 . ? C7 C8 1.373(9) . ? C7 C6 1.374(9) . ? C7 C10 1.486(8) . ? C15 C16 1.395(8) . ? C10 C19 1.387(8) 3_666 ? C24 C25 1.385(8) . ? C24 H24 0.9300 . ? C12 H12 0.9300 . ? C25 H25 0.9300 . ? C5 C4 1.372(9) . ? C5 C6 1.403(9) . ? C5 H5 0.9300 . ? C35 C36 1.393(10) . ? C35 C34 1.483(9) . ? C4 C9 1.396(9) . ? C4 C1 1.468(8) . ? C6 H6 0.9300 . ? C16 C17 1.419(9) . ? C30 C31 1.389(10) . ? C30 C29 1.475(10) . ? C50 C51 1.391(9) . ? C50 C49 1.501(9) . ? C22 C21 1.384(8) . ? C22 H22 0.9300 . ? C8 C9 1.389(8) . ? C8 H8 0.9300 . ? C21 H21 0.9300 . ? C32 C31 1.368(10) . ? C32 C33 1.498(10) . ? C45 C46 1.385(10) . ? C45 C44 1.458(11) . ? C47 C46 1.379(12) . ? C47 C48 1.497(12) . ? C31 H31 0.9300 . ? C36 C37 1.371(11) . ? C36 H36 0.9300 . ? C55 C56 1.379(12) . ? C55 C54 1.480(11) . ? C37 C38 1.514(10) . ? C39 C40 1.498(10) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C17 C18 1.357(10) . ? C17 H17 0.9300 . ? C42 C41 1.363(11) . ? C42 C43 1.504(10) . ? C19 C18 1.450(9) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C40 C41 1.390(10) . ? C56 C57 1.362(12) . ? C56 H56 0.9300 . ? C52 C51 1.360(10) . ? C52 C53 1.504(9) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C41 H41 0.9300 . ? C9 H9 0.9300 . ? C46 H46 0.9300 . ? C51 H51 0.9300 . ? B1 H1 1.14(7) . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C18 H18 0.9300 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C57 C58 1.515(12) . ? B2 H2 1.05(5) . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C79 C78 1.457(15) . ? C79 C80 1.464(15) . ? C79 H79A 0.9700 . ? C79 H79B 0.9700 . ? C80 H80A 0.9600 . ? C80 H80B 0.9600 . ? C80 H80C 0.9600 . ? C74 C75 1.422(15) . ? C74 H74A 0.9600 . ? C74 H74B 0.9600 . ? C74 H74C 0.9600 . ? C76 C77 1.448(16) . ? C76 C75 1.496(16) . ? C76 H76A 0.9700 . ? C76 H76B 0.9700 . ? C77 C78 1.547(16) . ? C77 H77A 0.9700 . ? C77 H77B 0.9700 . ? C75 H75A 0.9700 . ? C75 H75B 0.9700 . ? C78 H78A 0.9700 . ? C78 H78B 0.9700 . ? C62 C60 1.500(14) . ? C62 C63 1.563(16) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C60 C59 1.474(14) . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C64 C63 1.485(15) . ? C64 C65 1.486(17) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C65 C66 1.481(16) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C45 N7 N8 C47 -0.2(8) . . . . ? W2 N7 N8 C47 177.2(5) . . . . ? C45 N7 N8 B2 -179.1(6) . . . . ? W2 N7 N8 B2 -1.7(8) . . . . ? C32 N2 N1 C30 -0.4(8) . . . . ? B1 N2 N1 C30 -179.9(6) . . . . ? C32 N2 N1 W1 172.4(5) . . . . ? B1 N2 N1 W1 -7.0(8) . . . . ? C40 N5 N6 C42 1.2(7) . . . . ? W1 N5 N6 C42 -173.8(5) . . . . ? C40 N5 N6 B1 173.5(6) . . . . ? W1 N5 N6 B1 -1.4(7) . . . . ? C37 N4 N3 C35 -1.3(8) . . . . ? B1 N4 N3 C35 179.5(6) . . . . ? C37 N4 N3 W1 170.6(5) . . . . ? B1 N4 N3 W1 -8.6(8) . . . . ? C50 N9 N10 C52 -0.3(7) . . . . ? W2 N9 N10 C52 178.0(4) . . . . ? C50 N9 N10 B2 -179.4(6) . . . . ? W2 N9 N10 B2 -1.1(7) . . . . ? C55 N11 N12 C57 1.2(8) . . . . ? W2 N11 N12 C57 -174.4(5) . . . . ? C55 N11 N12 B2 176.5(6) . . . . ? W2 N11 N12 B2 1.0(8) . . . . ? C11 N13 C14 C15 -179.5(6) . . . . ? C11 N13 C14 C13 -0.4(7) . . . . ? C14 N13 C11 C10 -178.3(6) . . . . ? C14 N13 C11 C12 0.1(7) . . . . ? N13 C14 C13 C12 0.6(7) . . . . ? C15 C14 C13 C12 179.7(6) . . . . ? N13 C14 C15 C16 -0.2(11) . . . . ? C13 C14 C15 C16 -179.2(7) . . . . ? N13 C14 C15 C20 179.6(6) . . . . ? C13 C14 C15 C20 0.6(10) . . . . ? C21 C20 C15 C16 -114.1(8) . . . . ? C25 C20 C15 C16 63.0(9) . . . . ? C21 C20 C15 C14 66.1(9) . . . . ? C25 C20 C15 C14 -116.7(7) . . . . ? C22 C23 C26 W2 170.8(19) . . . . ? C24 C23 C26 W2 -8(3) . . . . ? C27 W2 C26 C23 -20(2) . . . . ? C28 W2 C26 C23 68(2) . . . . ? N9 W2 C26 C23 162(2) . . . . ? N11 W2 C26 C23 -113(2) . . . . ? N13 C11 C10 C19 -1.6(12) . . . 3_666 ? C12 C11 C10 C19 -179.8(7) . . . 3_666 ? N13 C11 C10 C7 176.7(6) . . . . ? C12 C11 C10 C7 -1.6(10) . . . . ? C8 C7 C10 C19 -108.8(8) . . . 3_666 ? C6 C7 C10 C19 69.3(9) . . . 3_666 ? C8 C7 C10 C11 72.8(9) . . . . ? C6 C7 C10 C11 -109.1(7) . . . . ? C22 C23 C24 C25 -0.5(10) . . . . ? C26 C23 C24 C25 177.9(6) . . . . ? C14 C13 C12 C11 -0.5(7) . . . . ? N13 C11 C12 C13 0.2(7) . . . . ? C10 C11 C12 C13 178.7(6) . . . . ? C23 C24 C25 C20 -0.7(10) . . . . ? C21 C20 C25 C24 1.4(10) . . . . ? C15 C20 C25 C24 -175.9(6) . . . . ? N4 N3 C35 C36 1.3(8) . . . . ? W1 N3 C35 C36 -169.2(5) . . . . ? N4 N3 C35 C34 -179.2(7) . . . . ? W1 N3 C35 C34 10.3(11) . . . . ? C6 C5 C4 C9 -1.7(11) . . . . ? C6 C5 C4 C1 174.9(7) . . . . ? C8 C7 C6 C5 0.7(11) . . . . ? C10 C7 C6 C5 -177.4(7) . . . . ? C4 C5 C6 C7 0.9(12) . . . . ? C19 N14 C16 C15 -178.4(8) . . . . ? C19 N14 C16 C17 -0.3(10) . . . . ? C14 C15 C16 N14 2.9(13) . . . . ? C20 C15 C16 N14 -176.8(7) . . . . ? C14 C15 C16 C17 -174.8(8) . . . . ? C20 C15 C16 C17 5.4(12) . . . . ? N2 N1 C30 C31 0.7(8) . . . . ? W1 N1 C30 C31 -170.6(5) . . . . ? N2 N1 C30 C29 -178.9(7) . . . . ? W1 N1 C30 C29 9.7(11) . . . . ? C5 C4 C1 W1 -22(2) . . . . ? C9 C4 C1 W1 154.9(14) . . . . ? C2 W1 C1 C4 -30.8(16) . . . . ? C3 W1 C1 C4 55.8(16) . . . . ? N5 W1 C1 C4 -122.7(16) . . . . ? N3 W1 C1 C4 152.1(16) . . . . ? N1 W1 C1 C4 6(3) . . . . ? N10 N9 C50 C51 0.0(7) . . . . ? W2 N9 C50 C51 -178.0(4) . . . . ? N10 N9 C50 C49 -179.7(6) . . . . ? W2 N9 C50 C49 2.3(10) . . . . ? C24 C23 C22 C21 1.1(10) . . . . ? C26 C23 C22 C21 -177.3(6) . . . . ? C6 C7 C8 C9 -1.5(10) . . . . ? C10 C7 C8 C9 176.5(6) . . . . ? C25 C20 C21 C22 -0.8(10) . . . . ? C15 C20 C21 C22 176.4(6) . . . . ? C23 C22 C21 C20 -0.4(11) . . . . ? N1 N2 C32 C31 0.0(9) . . . . ? B1 N2 C32 C31 179.4(7) . . . . ? N1 N2 C32 C33 -176.7(7) . . . . ? B1 N2 C32 C33 2.7(13) . . . . ? N8 N7 C45 C46 0.5(8) . . . . ? W2 N7 C45 C46 -176.3(5) . . . . ? N8 N7 C45 C44 -178.1(7) . . . . ? W2 N7 C45 C44 5.0(12) . . . . ? N7 N8 C47 C46 -0.1(9) . . . . ? B2 N8 C47 C46 178.6(7) . . . . ? N7 N8 C47 C48 -179.8(8) . . . . ? B2 N8 C47 C48 -1.2(13) . . . . ? N2 C32 C31 C30 0.4(9) . . . . ? C33 C32 C31 C30 176.7(9) . . . . ? N1 C30 C31 C32 -0.7(9) . . . . ? C29 C30 C31 C32 178.9(8) . . . . ? N3 C35 C36 C37 -0.8(9) . . . . ? C34 C35 C36 C37 179.8(8) . . . . ? N12 N11 C55 C56 -1.0(8) . . . . ? W2 N11 C55 C56 173.8(5) . . . . ? N12 N11 C55 C54 177.9(7) . . . . ? W2 N11 C55 C54 -7.2(11) . . . . ? N3 N4 C37 C36 0.8(9) . . . . ? B1 N4 C37 C36 179.9(7) . . . . ? N3 N4 C37 C38 -178.3(8) . . . . ? B1 N4 C37 C38 0.8(14) . . . . ? C35 C36 C37 N4 -0.1(10) . . . . ? C35 C36 C37 C38 179.0(10) . . . . ? N14 C16 C17 C18 -0.1(11) . . . . ? C15 C16 C17 C18 178.0(9) . . . . ? N5 N6 C42 C41 -1.9(8) . . . . ? B1 N6 C42 C41 -173.0(7) . . . . ? N5 N6 C42 C43 179.3(7) . . . . ? B1 N6 C42 C43 8.3(12) . . . . ? C16 N14 C19 C10 178.1(8) . . . 3_666 ? C16 N14 C19 C18 0.6(10) . . . . ? N6 N5 C40 C41 0.0(8) . . . . ? W1 N5 C40 C41 174.1(5) . . . . ? N6 N5 C40 C39 -179.8(6) . . . . ? W1 N5 C40 C39 -5.7(10) . . . . ? N11 C55 C56 C57 0.5(10) . . . . ? C54 C55 C56 C57 -178.3(8) . . . . ? N9 N10 C52 C51 0.5(7) . . . . ? B2 N10 C52 C51 179.4(6) . . . . ? N9 N10 C52 C53 -177.3(6) . . . . ? B2 N10 C52 C53 1.7(11) . . . . ? N6 C42 C41 C40 1.8(9) . . . . ? C43 C42 C41 C40 -179.5(8) . . . . ? N5 C40 C41 C42 -1.1(9) . . . . ? C39 C40 C41 C42 178.7(8) . . . . ? C7 C8 C9 C4 0.7(11) . . . . ? C5 C4 C9 C8 0.9(10) . . . . ? C1 C4 C9 C8 -175.7(6) . . . . ? N8 C47 C46 C45 0.4(10) . . . . ? C48 C47 C46 C45 -179.9(10) . . . . ? N7 C45 C46 C47 -0.5(10) . . . . ? C44 C45 C46 C47 178.0(8) . . . . ? N10 C52 C51 C50 -0.4(8) . . . . ? C53 C52 C51 C50 177.1(7) . . . . ? N9 C50 C51 C52 0.2(8) . . . . ? C49 C50 C51 C52 180.0(7) . . . . ? C37 N4 B1 N2 -114.3(8) . . . . ? N3 N4 B1 N2 64.7(8) . . . . ? C37 N4 B1 N6 127.5(8) . . . . ? N3 N4 B1 N6 -53.5(8) . . . . ? C32 N2 B1 N4 126.5(7) . . . . ? N1 N2 B1 N4 -54.2(8) . . . . ? C32 N2 B1 N6 -114.5(7) . . . . ? N1 N2 B1 N6 64.8(7) . . . . ? C42 N6 B1 N4 -130.3(7) . . . . ? N5 N6 B1 N4 59.4(7) . . . . ? C42 N6 B1 N2 110.4(8) . . . . ? N5 N6 B1 N2 -59.9(7) . . . . ? C16 C17 C18 C19 0.4(12) . . . . ? N14 C19 C18 C17 -0.6(11) . . . . ? C10 C19 C18 C17 -178.2(9) 3_666 . . . ? N11 N12 C57 C56 -0.8(9) . . . . ? B2 N12 C57 C56 -175.6(7) . . . . ? N11 N12 C57 C58 179.5(8) . . . . ? B2 N12 C57 C58 4.7(13) . . . . ? C55 C56 C57 N12 0.2(10) . . . . ? C55 C56 C57 C58 179.8(9) . . . . ? C57 N12 B2 N8 112.7(8) . . . . ? N11 N12 B2 N8 -61.6(8) . . . . ? C57 N12 B2 N10 -127.7(8) . . . . ? N11 N12 B2 N10 58.1(8) . . . . ? C47 N8 B2 N12 -117.5(8) . . . . ? N7 N8 B2 N12 61.1(8) . . . . ? C47 N8 B2 N10 123.8(8) . . . . ? N7 N8 B2 N10 -57.6(8) . . . . ? C52 N10 B2 N12 123.1(7) . . . . ? N9 N10 B2 N12 -58.0(8) . . . . ? C52 N10 B2 N8 -118.5(7) . . . . ? N9 N10 B2 N8 60.4(7) . . . . ? C75 C76 C77 C78 177.8(17) . . . . ? C77 C76 C75 C74 -75(3) . . . . ? C80 C79 C78 C77 173.4(19) . . . . ? C76 C77 C78 C79 175.7(19) . . . . ? C63 C62 C60 C59 -170.7(17) . . . . ? C65 C64 C63 C62 -143(2) . . . . ? C60 C62 C63 C64 -172.0(18) . . . . ? C63 C64 C65 C66 169(2) . . . . ?