#------------------------------------------------------------------------------ #$Date: 2020-08-26 04:46:36 +0300 (Wed, 26 Aug 2020) $ #$Revision: 255648 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705274.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_7705274 loop_ _publ_author_name 'Beer, Henrik' 'Bresien, Jonas' 'Michalik, Dirk' 'Schulz, Axel' 'Villinger, Alexander' _publ_section_title ; Reversible switching between housane and cyclopentanediyl isomers: An isonitrile-catalysed thermal reverse reaction ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02688C _journal_year 2020 _chemical_formula_moiety 'C62 H68 N4 P2' _chemical_formula_sum 'C62 H68 N4 P2' _chemical_formula_weight 931.14 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-07-02 deposited with the CCDC. 2020-08-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.726(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.4644(18) _cell_length_b 12.0348(12) _cell_length_c 47.112(5) _cell_measurement_reflns_used 9703 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 33.28 _cell_measurement_theta_min 2.22 _cell_volume 10416.8(18) _computing_cell_refinement 'Bruker Apex V7.51A' _computing_data_collection 'Bruker Apex V7.51A' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'ORTEP-3v2.01 (Farrugia, 1997)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 123(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker D8 QUEST diffractometer' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0668 _diffrn_reflns_av_unetI/netI 0.0413 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 66 _diffrn_reflns_limit_l_min -65 _diffrn_reflns_number 114341 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.999 _diffrn_reflns_theta_min 2.023 _diffrn_source 'microfocus sealed tube' _exptl_absorpt_coefficient_mu 0.127 _exptl_absorpt_correction_T_max 0.7466 _exptl_absorpt_correction_T_min 0.7096 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2014)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.187 _exptl_crystal_description block _exptl_crystal_F_000 3984 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.339 _refine_diff_density_min -0.341 _refine_diff_density_rms 0.053 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 630 _refine_ls_number_reflns 15205 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all 0.0743 _refine_ls_R_factor_gt 0.0445 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+11.4682P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1007 _refine_ls_wR_factor_ref 0.1155 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11086 _reflns_number_total 15205 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02688c2.cif _cod_data_source_block is_hm220b _cod_original_cell_volume 10416.9(18) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7705274 _shelx_shelxl_version_number 2014/7 _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 0.973 _shelx_estimated_absorpt_t_max 0.982 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL is_hm220b in C2/c CELL 0.71073 18.4644 12.0348 47.1124 90.000 95.726 90.000 ZERR 8.00 0.0018 0.0012 0.0046 0.000 0.002 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N P UNIT 496 544 32 16 MERG 2 OMIT -3.00 60.00 OMIT 2 0 2 FMAP 2 PLAN 20 SIZE 0.140 0.150 0.220 ACTA BOND $H CONF LIST 4 L.S. 12 TEMP -150.15 WGHT 0.046000 11.468201 FVAR 0.18806 P1 4 0.335090 0.831608 0.351443 11.00000 0.01748 0.01093 = 0.01694 -0.00090 0.00103 0.00170 P2 4 0.448104 0.715238 0.373537 11.00000 0.01647 0.01315 = 0.01794 0.00025 0.00236 0.00212 N1 3 0.354945 0.691862 0.361824 11.00000 0.01746 0.01203 = 0.01824 -0.00105 0.00032 0.00087 N2 3 0.362558 0.881287 0.385363 11.00000 0.01591 0.01260 = 0.01666 -0.00243 0.00171 0.00105 N3 3 0.463788 0.875696 0.419233 11.00000 0.01588 0.01657 = 0.01999 -0.00150 0.00112 -0.00157 N4 3 0.463096 0.855550 0.321899 11.00000 0.02235 0.01497 = 0.02109 -0.00054 0.00548 0.00100 C1 1 0.338410 0.598008 0.343435 11.00000 0.02097 0.01149 = 0.01711 -0.00067 0.00363 -0.00009 C2 1 0.295561 0.606563 0.316893 11.00000 0.02776 0.01315 = 0.01753 -0.00018 0.00256 0.00047 C3 1 0.284660 0.512282 0.299745 11.00000 0.04785 0.01927 = 0.01705 -0.00208 -0.00550 0.00207 AFIX 43 H3 2 0.255808 0.518604 0.281961 11.00000 -1.20000 AFIX 0 C4 1 0.314196 0.410291 0.307645 11.00000 0.06269 0.01528 = 0.02316 -0.00693 -0.00352 0.00433 AFIX 43 H4 2 0.308101 0.348151 0.295201 11.00000 -1.20000 AFIX 0 C5 1 0.352818 0.401175 0.334128 11.00000 0.04832 0.01329 = 0.02243 -0.00110 0.00161 0.00647 AFIX 43 H5 2 0.372118 0.330838 0.340091 11.00000 -1.20000 AFIX 0 C6 1 0.364496 0.491831 0.352460 11.00000 0.02719 0.01381 = 0.01697 0.00048 0.00265 0.00292 C7 1 0.252308 0.705145 0.305584 11.00000 0.02399 0.01411 = 0.01630 -0.00159 -0.00137 -0.00115 C8 1 0.184089 0.724174 0.315640 11.00000 0.02309 0.02031 = 0.02074 -0.00345 -0.00013 -0.00405 C9 1 0.137607 0.802812 0.302245 11.00000 0.02291 0.02954 = 0.02871 -0.00674 -0.00198 0.00305 AFIX 43 H9 2 0.091486 0.814853 0.309024 11.00000 -1.20000 AFIX 0 C10 1 0.156590 0.864474 0.279191 11.00000 0.03494 0.02235 = 0.02797 -0.00225 -0.00871 0.00748 C11 1 0.224124 0.846427 0.269945 11.00000 0.03699 0.02106 = 0.02087 0.00503 -0.00244 0.00059 AFIX 43 H11 2 0.238357 0.889710 0.254578 11.00000 -1.20000 AFIX 0 C12 1 0.272350 0.766810 0.282358 11.00000 0.02807 0.01868 = 0.01680 -0.00003 -0.00121 -0.00120 C13 1 0.161502 0.659257 0.340524 11.00000 0.02843 0.03501 = 0.02727 0.00188 0.00659 -0.00660 AFIX 137 H13A 2 0.114345 0.686541 0.345458 11.00000 -1.50000 H13B 2 0.198050 0.668475 0.356920 11.00000 -1.50000 H13C 2 0.157373 0.580403 0.335428 11.00000 -1.50000 AFIX 0 C14 1 0.103865 0.946883 0.264236 11.00000 0.04961 0.03998 = 0.04097 0.00286 -0.01066 0.01990 AFIX 137 H14A 2 0.129767 1.015642 0.260542 11.00000 -1.50000 H14B 2 0.065041 0.963138 0.276364 11.00000 -1.50000 H14C 2 0.082650 0.915226 0.246119 11.00000 -1.50000 AFIX 0 C15 1 0.343926 0.750036 0.270098 11.00000 0.03092 0.03471 = 0.02154 0.00351 0.00499 -0.00050 AFIX 137 H15A 2 0.335177 0.740713 0.249375 11.00000 -1.50000 H15B 2 0.367990 0.683542 0.278529 11.00000 -1.50000 H15C 2 0.375132 0.814951 0.274420 11.00000 -1.50000 AFIX 0 C16 1 0.396646 0.461868 0.381939 11.00000 0.02820 0.01009 = 0.01915 -0.00047 0.00084 0.00200 C17 1 0.468471 0.422902 0.386861 11.00000 0.02946 0.01629 = 0.02531 0.00039 0.00385 0.00561 C18 1 0.491514 0.374187 0.413077 11.00000 0.02935 0.01993 = 0.03006 0.00095 -0.00377 0.00657 AFIX 43 H18 2 0.540335 0.348827 0.416464 11.00000 -1.20000 AFIX 0 C19 1 0.445398 0.361608 0.434353 11.00000 0.03711 0.01714 = 0.02231 0.00221 -0.00397 0.00070 C20 1 0.374958 0.401658 0.429257 11.00000 0.03222 0.01903 = 0.01989 0.00084 0.00174 -0.00413 AFIX 43 H20 2 0.343092 0.395343 0.443809 11.00000 -1.20000 AFIX 0 C21 1 0.349470 0.450971 0.403388 11.00000 0.02551 0.01217 = 0.02101 -0.00059 0.00039 -0.00210 C22 1 0.521021 0.430652 0.364374 11.00000 0.03846 0.03545 = 0.03864 0.00641 0.01468 0.01755 AFIX 137 H22A 2 0.569884 0.409851 0.372717 11.00000 -1.50000 H22B 2 0.521809 0.507010 0.357184 11.00000 -1.50000 H22C 2 0.505494 0.380128 0.348619 11.00000 -1.50000 AFIX 0 C23 1 0.471073 0.306440 0.462281 11.00000 0.05187 0.04022 = 0.02868 0.01112 -0.00681 0.00759 AFIX 137 H23A 2 0.429193 0.275545 0.470826 11.00000 -1.50000 H23B 2 0.495570 0.361349 0.475268 11.00000 -1.50000 H23C 2 0.505147 0.246561 0.458906 11.00000 -1.50000 AFIX 0 C24 1 0.271370 0.487330 0.398412 11.00000 0.02434 0.02651 = 0.02625 0.00392 0.00338 0.00020 AFIX 137 H24A 2 0.245353 0.464233 0.414569 11.00000 -1.50000 H24B 2 0.248598 0.453069 0.380871 11.00000 -1.50000 H24C 2 0.269229 0.568397 0.396551 11.00000 -1.50000 AFIX 0 C25 1 0.329691 0.977648 0.397027 11.00000 0.01576 0.01292 = 0.02078 -0.00450 0.00290 -0.00089 C26 1 0.307158 0.974880 0.424630 11.00000 0.01911 0.01622 = 0.02303 -0.00366 0.00491 -0.00264 C27 1 0.273634 1.069012 0.434649 11.00000 0.03508 0.02071 = 0.02725 -0.00570 0.01504 -0.00122 AFIX 43 H27 2 0.258456 1.068216 0.453331 11.00000 -1.20000 AFIX 0 C28 1 0.261932 1.163420 0.418091 11.00000 0.04172 0.01639 = 0.04054 -0.00609 0.01913 0.00317 AFIX 43 H28 2 0.238652 1.226399 0.425266 11.00000 -1.20000 AFIX 0 C29 1 0.284450 1.165127 0.391028 11.00000 0.03452 0.01372 = 0.03416 -0.00041 0.01196 0.00273 AFIX 43 H29 2 0.276726 1.230059 0.379662 11.00000 -1.20000 AFIX 0 C30 1 0.318347 1.073246 0.380057 11.00000 0.02078 0.01302 = 0.02407 -0.00227 0.00548 0.00003 C31 1 0.313183 0.875158 0.443595 11.00000 0.01818 0.01928 = 0.01848 -0.00315 0.00582 -0.00120 C32 1 0.265517 0.785806 0.437676 11.00000 0.01688 0.02002 = 0.01941 -0.00093 0.00389 -0.00020 C33 1 0.268370 0.695789 0.456323 11.00000 0.02004 0.02135 = 0.02561 0.00048 0.00538 -0.00239 AFIX 43 H33 2 0.236646 0.634585 0.452062 11.00000 -1.20000 AFIX 0 C34 1 0.316323 0.693013 0.480984 11.00000 0.02365 0.02892 = 0.02151 0.00314 0.00701 0.00437 C35 1 0.361006 0.784436 0.486989 11.00000 0.02430 0.03482 = 0.01796 -0.00228 0.00042 0.00167 AFIX 43 H35 2 0.392997 0.784826 0.504082 11.00000 -1.20000 AFIX 0 C36 1 0.360503 0.875696 0.468773 11.00000 0.02142 0.02759 = 0.02094 -0.00595 0.00397 -0.00299 C37 1 0.208882 0.789125 0.412376 11.00000 0.01991 0.02633 = 0.02671 0.00026 -0.00067 -0.00462 AFIX 137 H37A 2 0.176784 0.724457 0.412890 11.00000 -1.50000 H37B 2 0.232895 0.787740 0.394744 11.00000 -1.50000 H37C 2 0.180106 0.857336 0.413027 11.00000 -1.50000 AFIX 0 C38 1 0.319679 0.593372 0.500436 11.00000 0.03725 0.03551 = 0.02904 0.01097 0.00800 0.00608 AFIX 137 H38A 2 0.342090 0.614724 0.519384 11.00000 -1.50000 H38B 2 0.348821 0.534900 0.492607 11.00000 -1.50000 H38C 2 0.270308 0.565685 0.501971 11.00000 -1.50000 AFIX 0 C39 1 0.410426 0.972115 0.476857 11.00000 0.03136 0.03747 = 0.02888 -0.01242 0.00155 -0.01044 AFIX 137 H39A 2 0.453346 0.945525 0.488851 11.00000 -1.50000 H39B 2 0.384667 1.027168 0.487426 11.00000 -1.50000 H39C 2 0.425729 1.006351 0.459550 11.00000 -1.50000 AFIX 0 C40 1 0.340150 1.082852 0.350470 11.00000 0.02772 0.00915 = 0.02407 -0.00005 0.00635 0.00379 C41 1 0.286292 1.080078 0.327203 11.00000 0.03399 0.01380 = 0.03145 -0.00007 0.00053 0.00856 C42 1 0.306772 1.095660 0.299870 11.00000 0.05479 0.02108 = 0.02542 0.00133 -0.00355 0.01376 AFIX 43 H42 2 0.270571 1.092482 0.284079 11.00000 -1.20000 AFIX 0 C43 1 0.378416 1.115694 0.294956 11.00000 0.06065 0.02019 = 0.02628 0.00699 0.01258 0.01526 C44 1 0.430244 1.122154 0.318329 11.00000 0.04211 0.01757 = 0.03317 0.00552 0.01749 0.00692 AFIX 43 H44 2 0.479218 1.138594 0.315322 11.00000 -1.20000 AFIX 0 C45 1 0.412677 1.105286 0.346041 11.00000 0.03207 0.01105 = 0.02637 0.00147 0.00988 0.00295 C46 1 0.208025 1.059602 0.331770 11.00000 0.03270 0.02826 = 0.04451 -0.00336 -0.00704 0.00969 AFIX 137 H46A 2 0.178990 1.053530 0.313254 11.00000 -1.50000 H46B 2 0.189863 1.121533 0.342560 11.00000 -1.50000 H46C 2 0.204172 0.990388 0.342474 11.00000 -1.50000 AFIX 0 C47 1 0.399970 1.127669 0.265024 11.00000 0.09067 0.04790 = 0.03039 0.01313 0.01979 0.02553 AFIX 137 H47A 2 0.439094 1.182637 0.264895 11.00000 -1.50000 H47B 2 0.357810 1.152267 0.252288 11.00000 -1.50000 H47C 2 0.416995 1.055876 0.258459 11.00000 -1.50000 AFIX 0 C48 1 0.469969 1.111064 0.370909 11.00000 0.02889 0.02406 = 0.03463 0.00062 0.00843 -0.00644 AFIX 137 H48A 2 0.516797 1.130715 0.364136 11.00000 -1.50000 H48B 2 0.474084 1.038649 0.380447 11.00000 -1.50000 H48C 2 0.456464 1.167605 0.384393 11.00000 -1.50000 AFIX 0 C49 1 0.427384 0.832925 0.397674 11.00000 0.01551 0.01286 = 0.01818 0.00094 0.00372 -0.00035 C50 1 0.525575 0.828948 0.434758 11.00000 0.01603 0.02163 = 0.01757 -0.00421 0.00286 0.00098 C51 1 0.526390 0.721284 0.446377 11.00000 0.02192 0.02263 = 0.01677 -0.00219 0.00236 0.00276 C52 1 0.588155 0.687041 0.463625 11.00000 0.02939 0.03071 = 0.02079 0.00129 0.00190 0.00790 AFIX 43 H52 2 0.589769 0.613828 0.471201 11.00000 -1.20000 AFIX 0 C53 1 0.647134 0.756728 0.470006 11.00000 0.02224 0.04700 = 0.02304 -0.00352 -0.00200 0.00785 AFIX 43 H53 2 0.688780 0.731392 0.481683 11.00000 -1.20000 AFIX 0 C54 1 0.644819 0.863378 0.459233 11.00000 0.01732 0.04076 = 0.02420 -0.00730 0.00028 -0.00276 AFIX 43 H54 2 0.685056 0.911564 0.463787 11.00000 -1.20000 AFIX 0 C55 1 0.584730 0.901773 0.441833 11.00000 0.01835 0.02777 = 0.02182 -0.00538 0.00381 -0.00270 C56 1 0.462479 0.643779 0.441854 11.00000 0.03000 0.01986 = 0.02210 0.00061 0.00359 -0.00122 AFIX 137 H56A 2 0.459674 0.598535 0.459005 11.00000 -1.50000 H56B 2 0.468463 0.595165 0.425565 11.00000 -1.50000 H56C 2 0.417617 0.687089 0.438043 11.00000 -1.50000 AFIX 0 C57 1 0.582080 1.019411 0.431276 11.00000 0.02357 0.02816 = 0.04037 -0.00341 -0.00106 -0.01011 AFIX 137 H57A 2 0.617224 1.064454 0.443255 11.00000 -1.50000 H57B 2 0.533018 1.049416 0.432166 11.00000 -1.50000 H57C 2 0.594267 1.021234 0.411506 11.00000 -1.50000 AFIX 0 C58 1 0.432587 0.822352 0.342847 11.00000 0.01985 0.01224 = 0.01845 -0.00185 0.00159 0.00186 C59 1 0.540096 0.828311 0.317753 11.00000 0.02206 0.02241 = 0.02327 0.00114 0.00721 0.00230 C60 1 0.562787 0.910920 0.295665 11.00000 0.03124 0.03541 = 0.03281 0.00713 0.01496 0.00181 AFIX 137 H60A 2 0.612730 0.894880 0.291569 11.00000 -1.50000 H60B 2 0.560282 0.986625 0.303166 11.00000 -1.50000 H60C 2 0.529904 0.904248 0.278089 11.00000 -1.50000 AFIX 0 C61 1 0.541241 0.710936 0.305533 11.00000 0.02866 0.02790 = 0.03873 -0.00545 0.00773 0.00790 AFIX 137 H61A 2 0.590624 0.692947 0.301083 11.00000 -1.50000 H61B 2 0.507666 0.706668 0.288093 11.00000 -1.50000 H61C 2 0.526168 0.657833 0.319577 11.00000 -1.50000 AFIX 0 C62 1 0.590527 0.838597 0.345406 11.00000 0.02388 0.03828 = 0.02937 0.00221 0.00375 -0.00315 AFIX 137 H62A 2 0.641253 0.832113 0.341172 11.00000 -1.50000 H62B 2 0.579534 0.779293 0.358571 11.00000 -1.50000 H62C 2 0.583119 0.910976 0.354199 11.00000 -1.50000 AFIX 0 HKLF 4 REM is_hm220b in C2/c REM R1 = 0.0445 for 11086 Fo > 4sig(Fo) and 0.0743 for all 15205 data REM 630 parameters refined using 0 restraints END WGHT 0.0460 11.4677 REM Highest difference peak 0.339, deepest hole -0.341, 1-sigma level 0.053 Q1 1 0.3844 0.4797 0.3680 11.00000 0.05 0.34 Q2 1 0.3881 0.8412 0.3472 11.00000 0.05 0.34 Q3 1 0.3510 0.8579 0.3708 11.00000 0.05 0.33 Q4 1 0.1862 0.8404 0.2732 11.00000 0.05 0.32 Q5 1 0.4977 0.4599 0.3460 11.00000 0.05 0.31 Q6 1 0.2527 0.8151 0.2788 11.00000 0.05 0.31 Q7 1 0.3809 1.0859 0.3470 11.00000 0.05 0.31 Q8 1 0.2206 0.7301 0.3130 11.00000 0.05 0.31 Q9 1 0.2757 0.6615 0.3113 11.00000 0.05 0.29 Q10 1 0.5584 0.7167 0.4550 11.00000 0.05 0.29 Q11 1 0.3169 0.9283 0.4347 11.00000 0.05 0.29 Q12 1 0.4308 0.7836 0.3887 11.00000 0.05 0.29 Q13 1 0.3119 0.9727 0.4098 11.00000 0.05 0.29 Q14 1 0.2404 0.7939 0.2748 11.00000 0.05 0.29 Q15 1 0.3305 0.7429 0.4846 11.00000 0.05 0.28 Q16 1 0.3147 0.6036 0.3316 11.00000 0.05 0.28 Q17 1 0.3708 0.5766 0.5090 11.00000 0.05 0.28 Q18 1 0.2984 0.6992 0.4679 11.00000 0.05 0.28 Q19 1 0.3299 1.0845 0.3648 11.00000 0.05 0.27 Q20 1 0.2868 0.5600 0.3103 11.00000 0.05 0.27 ; _shelx_res_checksum 74508 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 P1 P 0.33509(2) 0.83161(3) 0.35144(2) 0.01516(8) Uani 1 1 d . . . . . P2 P 0.44810(2) 0.71524(3) 0.37354(2) 0.01581(8) Uani 1 1 d . . . . . N1 N 0.35495(6) 0.69186(9) 0.36182(2) 0.0160(2) Uani 1 1 d . . . . . N2 N 0.36256(6) 0.88129(9) 0.38536(2) 0.0150(2) Uani 1 1 d . . . . . N3 N 0.46379(6) 0.87570(10) 0.41923(2) 0.0175(2) Uani 1 1 d . . . . . N4 N 0.46310(7) 0.85555(10) 0.32190(3) 0.0192(2) Uani 1 1 d . . . . . C1 C 0.33841(7) 0.59801(11) 0.34344(3) 0.0164(3) Uani 1 1 d . . . . . C2 C 0.29556(8) 0.60656(11) 0.31689(3) 0.0195(3) Uani 1 1 d . . . . . C3 C 0.28466(10) 0.51228(13) 0.29974(3) 0.0286(3) Uani 1 1 d . . . . . H3 H 0.2558 0.5186 0.2820 0.034 Uiso 1 1 calc R U . . . C4 C 0.31420(11) 0.41029(13) 0.30765(3) 0.0342(4) Uani 1 1 d . . . . . H4 H 0.3081 0.3482 0.2952 0.041 Uiso 1 1 calc R U . . . C5 C 0.35282(10) 0.40117(12) 0.33413(3) 0.0281(3) Uani 1 1 d . . . . . H5 H 0.3721 0.3308 0.3401 0.034 Uiso 1 1 calc R U . . . C6 C 0.36450(8) 0.49183(11) 0.35246(3) 0.0193(3) Uani 1 1 d . . . . . C7 C 0.25231(8) 0.70515(11) 0.30558(3) 0.0184(3) Uani 1 1 d . . . . . C8 C 0.18409(8) 0.72417(12) 0.31564(3) 0.0215(3) Uani 1 1 d . . . . . C9 C 0.13761(9) 0.80281(14) 0.30224(3) 0.0274(3) Uani 1 1 d . . . . . H9 H 0.0915 0.8149 0.3090 0.033 Uiso 1 1 calc R U . . . C10 C 0.15659(9) 0.86447(13) 0.27919(3) 0.0292(3) Uani 1 1 d . . . . . C11 C 0.22412(9) 0.84643(13) 0.26994(3) 0.0267(3) Uani 1 1 d . . . . . H11 H 0.2384 0.8897 0.2546 0.032 Uiso 1 1 calc R U . . . C12 C 0.27235(8) 0.76681(12) 0.28236(3) 0.0214(3) Uani 1 1 d . . . . . C13 C 0.16150(9) 0.65926(15) 0.34052(3) 0.0300(3) Uani 1 1 d . . . . . H13A H 0.1143 0.6865 0.3455 0.045 Uiso 1 1 calc R U . . . H13B H 0.1980 0.6685 0.3569 0.045 Uiso 1 1 calc R U . . . H13C H 0.1574 0.5804 0.3354 0.045 Uiso 1 1 calc R U . . . C14 C 0.10387(12) 0.94688(17) 0.26424(4) 0.0445(5) Uani 1 1 d . . . . . H14A H 0.1298 1.0156 0.2605 0.067 Uiso 1 1 calc R U . . . H14B H 0.0650 0.9631 0.2764 0.067 Uiso 1 1 calc R U . . . H14C H 0.0826 0.9152 0.2461 0.067 Uiso 1 1 calc R U . . . C15 C 0.34393(9) 0.75004(15) 0.27010(3) 0.0289(3) Uani 1 1 d . . . . . H15A H 0.3352 0.7407 0.2494 0.043 Uiso 1 1 calc R U . . . H15B H 0.3680 0.6835 0.2785 0.043 Uiso 1 1 calc R U . . . H15C H 0.3751 0.8150 0.2744 0.043 Uiso 1 1 calc R U . . . C16 C 0.39665(8) 0.46187(11) 0.38194(3) 0.0192(3) Uani 1 1 d . . . . . C17 C 0.46847(9) 0.42290(12) 0.38686(3) 0.0236(3) Uani 1 1 d . . . . . C18 C 0.49151(9) 0.37419(13) 0.41308(3) 0.0269(3) Uani 1 1 d . . . . . H18 H 0.5403 0.3488 0.4165 0.032 Uiso 1 1 calc R U . . . C19 C 0.44540(9) 0.36161(12) 0.43435(3) 0.0260(3) Uani 1 1 d . . . . . C20 C 0.37496(9) 0.40166(12) 0.42926(3) 0.0238(3) Uani 1 1 d . . . . . H20 H 0.3431 0.3953 0.4438 0.029 Uiso 1 1 calc R U . . . C21 C 0.34947(8) 0.45097(11) 0.40339(3) 0.0197(3) Uani 1 1 d . . . . . C22 C 0.52102(10) 0.43065(16) 0.36437(4) 0.0368(4) Uani 1 1 d . . . . . H22A H 0.5699 0.4099 0.3727 0.055 Uiso 1 1 calc R U . . . H22B H 0.5218 0.5070 0.3572 0.055 Uiso 1 1 calc R U . . . H22C H 0.5055 0.3801 0.3486 0.055 Uiso 1 1 calc R U . . . C23 C 0.47107(12) 0.30644(17) 0.46228(4) 0.0410(4) Uani 1 1 d . . . . . H23A H 0.4292 0.2755 0.4708 0.061 Uiso 1 1 calc R U . . . H23B H 0.4956 0.3613 0.4753 0.061 Uiso 1 1 calc R U . . . H23C H 0.5051 0.2466 0.4589 0.061 Uiso 1 1 calc R U . . . C24 C 0.27137(8) 0.48733(13) 0.39841(3) 0.0256(3) Uani 1 1 d . . . . . H24A H 0.2454 0.4642 0.4146 0.038 Uiso 1 1 calc R U . . . H24B H 0.2486 0.4531 0.3809 0.038 Uiso 1 1 calc R U . . . H24C H 0.2692 0.5684 0.3966 0.038 Uiso 1 1 calc R U . . . C25 C 0.32969(7) 0.97765(11) 0.39703(3) 0.0164(3) Uani 1 1 d . . . . . C26 C 0.30716(8) 0.97488(12) 0.42463(3) 0.0193(3) Uani 1 1 d . . . . . C27 C 0.27363(9) 1.06901(13) 0.43465(3) 0.0269(3) Uani 1 1 d . . . . . H27 H 0.2585 1.0682 0.4533 0.032 Uiso 1 1 calc R U . . . C28 C 0.26193(10) 1.16342(13) 0.41809(4) 0.0319(4) Uani 1 1 d . . . . . H28 H 0.2387 1.2264 0.4253 0.038 Uiso 1 1 calc R U . . . C29 C 0.28445(9) 1.16513(12) 0.39103(4) 0.0269(3) Uani 1 1 d . . . . . H29 H 0.2767 1.2301 0.3797 0.032 Uiso 1 1 calc R U . . . C30 C 0.31835(8) 1.07325(11) 0.38006(3) 0.0191(3) Uani 1 1 d . . . . . C31 C 0.31318(7) 0.87516(12) 0.44360(3) 0.0184(3) Uani 1 1 d . . . . . C32 C 0.26552(7) 0.78581(12) 0.43768(3) 0.0186(3) Uani 1 1 d . . . . . C33 C 0.26837(8) 0.69579(12) 0.45632(3) 0.0221(3) Uani 1 1 d . . . . . H33 H 0.2366 0.6346 0.4521 0.027 Uiso 1 1 calc R U . . . C34 C 0.31632(8) 0.69301(13) 0.48098(3) 0.0244(3) Uani 1 1 d . . . . . C35 C 0.36101(8) 0.78444(14) 0.48699(3) 0.0258(3) Uani 1 1 d . . . . . H35 H 0.3930 0.7848 0.5041 0.031 Uiso 1 1 calc R U . . . C36 C 0.36050(8) 0.87570(13) 0.46877(3) 0.0232(3) Uani 1 1 d . . . . . C37 C 0.20888(8) 0.78912(13) 0.41238(3) 0.0245(3) Uani 1 1 d . . . . . H37A H 0.1768 0.7245 0.4129 0.037 Uiso 1 1 calc R U . . . H37B H 0.2329 0.7877 0.3947 0.037 Uiso 1 1 calc R U . . . H37C H 0.1801 0.8573 0.4130 0.037 Uiso 1 1 calc R U . . . C38 C 0.31968(10) 0.59337(15) 0.50044(4) 0.0336(4) Uani 1 1 d . . . . . H38A H 0.3421 0.6147 0.5194 0.050 Uiso 1 1 calc R U . . . H38B H 0.3488 0.5349 0.4926 0.050 Uiso 1 1 calc R U . . . H38C H 0.2703 0.5657 0.5020 0.050 Uiso 1 1 calc R U . . . C39 C 0.41043(9) 0.97211(15) 0.47686(4) 0.0327(4) Uani 1 1 d . . . . . H39A H 0.4533 0.9455 0.4889 0.049 Uiso 1 1 calc R U . . . H39B H 0.3847 1.0272 0.4874 0.049 Uiso 1 1 calc R U . . . H39C H 0.4257 1.0064 0.4595 0.049 Uiso 1 1 calc R U . . . C40 C 0.34015(8) 1.08285(11) 0.35047(3) 0.0201(3) Uani 1 1 d . . . . . C41 C 0.28629(9) 1.08008(12) 0.32720(3) 0.0266(3) Uani 1 1 d . . . . . C42 C 0.30677(11) 1.09566(14) 0.29987(4) 0.0343(4) Uani 1 1 d . . . . . H42 H 0.2706 1.0925 0.2841 0.041 Uiso 1 1 calc R U . . . C43 C 0.37842(11) 1.11569(14) 0.29496(4) 0.0352(4) Uani 1 1 d . . . . . C44 C 0.43024(10) 1.12215(13) 0.31833(4) 0.0300(4) Uani 1 1 d . . . . . H44 H 0.4792 1.1386 0.3153 0.036 Uiso 1 1 calc R U . . . C45 C 0.41268(9) 1.10529(11) 0.34604(3) 0.0227(3) Uani 1 1 d . . . . . C46 C 0.20802(10) 1.05960(15) 0.33177(4) 0.0359(4) Uani 1 1 d . . . . . H46A H 0.1790 1.0535 0.3133 0.054 Uiso 1 1 calc R U . . . H46B H 0.1899 1.1215 0.3426 0.054 Uiso 1 1 calc R U . . . H46C H 0.2042 0.9904 0.3425 0.054 Uiso 1 1 calc R U . . . C47 C 0.39997(15) 1.12767(19) 0.26502(4) 0.0554(6) Uani 1 1 d . . . . . H47A H 0.4391 1.1826 0.2649 0.083 Uiso 1 1 calc R U . . . H47B H 0.3578 1.1523 0.2523 0.083 Uiso 1 1 calc R U . . . H47C H 0.4170 1.0559 0.2585 0.083 Uiso 1 1 calc R U . . . C48 C 0.46997(9) 1.11106(14) 0.37091(4) 0.0288(3) Uani 1 1 d . . . . . H48A H 0.5168 1.1307 0.3641 0.043 Uiso 1 1 calc R U . . . H48B H 0.4741 1.0386 0.3804 0.043 Uiso 1 1 calc R U . . . H48C H 0.4565 1.1676 0.3844 0.043 Uiso 1 1 calc R U . . . C49 C 0.42738(7) 0.83292(11) 0.39767(3) 0.0154(2) Uani 1 1 d . . . . . C50 C 0.52558(7) 0.82895(12) 0.43476(3) 0.0183(3) Uani 1 1 d . . . . . C51 C 0.52639(8) 0.72128(12) 0.44638(3) 0.0204(3) Uani 1 1 d . . . . . C52 C 0.58816(9) 0.68704(14) 0.46362(3) 0.0270(3) Uani 1 1 d . . . . . H52 H 0.5898 0.6138 0.4712 0.032 Uiso 1 1 calc R U . . . C53 C 0.64713(9) 0.75673(16) 0.47001(3) 0.0310(4) Uani 1 1 d . . . . . H53 H 0.6888 0.7314 0.4817 0.037 Uiso 1 1 calc R U . . . C54 C 0.64482(8) 0.86338(15) 0.45923(3) 0.0275(3) Uani 1 1 d . . . . . H54 H 0.6851 0.9116 0.4638 0.033 Uiso 1 1 calc R U . . . C55 C 0.58473(8) 0.90177(13) 0.44183(3) 0.0225(3) Uani 1 1 d . . . . . C56 C 0.46248(9) 0.64378(12) 0.44185(3) 0.0239(3) Uani 1 1 d . . . . . H56A H 0.4597 0.5985 0.4590 0.036 Uiso 1 1 calc R U . . . H56B H 0.4685 0.5952 0.4256 0.036 Uiso 1 1 calc R U . . . H56C H 0.4176 0.6871 0.4380 0.036 Uiso 1 1 calc R U . . . C57 C 0.58208(9) 1.01941(14) 0.43128(4) 0.0310(4) Uani 1 1 d . . . . . H57A H 0.6172 1.0645 0.4433 0.046 Uiso 1 1 calc R U . . . H57B H 0.5330 1.0494 0.4322 0.046 Uiso 1 1 calc R U . . . H57C H 0.5943 1.0212 0.4115 0.046 Uiso 1 1 calc R U . . . C58 C 0.43259(7) 0.82235(11) 0.34285(3) 0.0169(3) Uani 1 1 d . . . . . C59 C 0.54010(8) 0.82831(13) 0.31775(3) 0.0222(3) Uani 1 1 d . . . . . C60 C 0.56279(9) 0.91092(15) 0.29566(4) 0.0324(4) Uani 1 1 d . . . . . H60A H 0.6127 0.8949 0.2916 0.049 Uiso 1 1 calc R U . . . H60B H 0.5603 0.9866 0.3032 0.049 Uiso 1 1 calc R U . . . H60C H 0.5299 0.9042 0.2781 0.049 Uiso 1 1 calc R U . . . C61 C 0.54124(9) 0.71094(14) 0.30553(4) 0.0315(4) Uani 1 1 d . . . . . H61A H 0.5906 0.6929 0.3011 0.047 Uiso 1 1 calc R U . . . H61B H 0.5077 0.7067 0.2881 0.047 Uiso 1 1 calc R U . . . H61C H 0.5262 0.6578 0.3196 0.047 Uiso 1 1 calc R U . . . C62 C 0.59053(9) 0.83860(15) 0.34541(3) 0.0304(4) Uani 1 1 d . . . . . H62A H 0.6413 0.8321 0.3412 0.046 Uiso 1 1 calc R U . . . H62B H 0.5795 0.7793 0.3586 0.046 Uiso 1 1 calc R U . . . H62C H 0.5831 0.9110 0.3542 0.046 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 0.01748(16) 0.01093(15) 0.01694(16) -0.00090(12) 0.00103(12) 0.00170(13) P2 0.01647(16) 0.01315(16) 0.01794(17) 0.00025(13) 0.00236(13) 0.00212(13) N1 0.0175(5) 0.0120(5) 0.0182(5) -0.0011(4) 0.0003(4) 0.0009(4) N2 0.0159(5) 0.0126(5) 0.0167(5) -0.0024(4) 0.0017(4) 0.0010(4) N3 0.0159(5) 0.0166(5) 0.0200(6) -0.0015(4) 0.0011(4) -0.0016(4) N4 0.0223(6) 0.0150(5) 0.0211(6) -0.0005(4) 0.0055(5) 0.0010(5) C1 0.0210(6) 0.0115(6) 0.0171(6) -0.0007(5) 0.0036(5) -0.0001(5) C2 0.0278(7) 0.0132(6) 0.0175(6) -0.0002(5) 0.0026(5) 0.0005(5) C3 0.0479(10) 0.0193(7) 0.0170(7) -0.0021(6) -0.0055(7) 0.0021(7) C4 0.0627(12) 0.0153(7) 0.0232(8) -0.0069(6) -0.0035(8) 0.0043(7) C5 0.0483(10) 0.0133(7) 0.0224(7) -0.0011(6) 0.0016(7) 0.0065(7) C6 0.0272(7) 0.0138(6) 0.0170(6) 0.0005(5) 0.0026(5) 0.0029(5) C7 0.0240(7) 0.0141(6) 0.0163(6) -0.0016(5) -0.0014(5) -0.0011(5) C8 0.0231(7) 0.0203(7) 0.0207(7) -0.0034(6) -0.0001(5) -0.0041(6) C9 0.0229(7) 0.0295(8) 0.0287(8) -0.0067(6) -0.0020(6) 0.0030(6) C10 0.0349(9) 0.0223(7) 0.0280(8) -0.0023(6) -0.0087(7) 0.0075(7) C11 0.0370(9) 0.0211(7) 0.0209(7) 0.0050(6) -0.0024(6) 0.0006(6) C12 0.0281(7) 0.0187(7) 0.0168(6) 0.0000(5) -0.0012(6) -0.0012(6) C13 0.0284(8) 0.0350(9) 0.0273(8) 0.0019(7) 0.0066(6) -0.0066(7) C14 0.0496(12) 0.0400(11) 0.0410(11) 0.0029(8) -0.0107(9) 0.0199(9) C15 0.0309(8) 0.0347(9) 0.0215(7) 0.0035(6) 0.0050(6) -0.0005(7) C16 0.0282(7) 0.0101(6) 0.0191(7) -0.0005(5) 0.0008(5) 0.0020(5) C17 0.0295(8) 0.0163(7) 0.0253(7) 0.0004(6) 0.0039(6) 0.0056(6) C18 0.0294(8) 0.0199(7) 0.0301(8) 0.0010(6) -0.0038(6) 0.0066(6) C19 0.0371(9) 0.0171(7) 0.0223(7) 0.0022(6) -0.0040(6) 0.0007(6) C20 0.0322(8) 0.0190(7) 0.0199(7) 0.0008(6) 0.0017(6) -0.0041(6) C21 0.0255(7) 0.0122(6) 0.0210(7) -0.0006(5) 0.0004(5) -0.0021(5) C22 0.0385(10) 0.0355(9) 0.0386(10) 0.0064(8) 0.0147(8) 0.0176(8) C23 0.0519(11) 0.0402(10) 0.0287(9) 0.0111(8) -0.0068(8) 0.0076(9) C24 0.0243(7) 0.0265(8) 0.0263(8) 0.0039(6) 0.0034(6) 0.0002(6) C25 0.0158(6) 0.0129(6) 0.0208(7) -0.0045(5) 0.0029(5) -0.0009(5) C26 0.0191(6) 0.0162(6) 0.0230(7) -0.0037(5) 0.0049(5) -0.0026(5) C27 0.0351(8) 0.0207(7) 0.0273(8) -0.0057(6) 0.0150(7) -0.0012(6) C28 0.0417(9) 0.0164(7) 0.0405(9) -0.0061(7) 0.0191(8) 0.0032(7) C29 0.0345(8) 0.0137(6) 0.0342(8) -0.0004(6) 0.0120(7) 0.0027(6) C30 0.0208(7) 0.0130(6) 0.0241(7) -0.0023(5) 0.0055(5) 0.0000(5) C31 0.0182(6) 0.0193(6) 0.0185(6) -0.0031(5) 0.0058(5) -0.0012(5) C32 0.0169(6) 0.0200(7) 0.0194(6) -0.0009(5) 0.0039(5) -0.0002(5) C33 0.0200(7) 0.0214(7) 0.0256(7) 0.0005(6) 0.0054(6) -0.0024(6) C34 0.0236(7) 0.0289(8) 0.0215(7) 0.0031(6) 0.0070(6) 0.0044(6) C35 0.0243(7) 0.0348(9) 0.0180(7) -0.0023(6) 0.0004(6) 0.0017(6) C36 0.0214(7) 0.0276(8) 0.0209(7) -0.0059(6) 0.0040(5) -0.0030(6) C37 0.0199(7) 0.0263(8) 0.0267(8) 0.0003(6) -0.0007(6) -0.0046(6) C38 0.0373(9) 0.0355(9) 0.0290(8) 0.0110(7) 0.0080(7) 0.0061(7) C39 0.0314(8) 0.0375(9) 0.0289(8) -0.0124(7) 0.0016(7) -0.0104(7) C40 0.0277(7) 0.0091(6) 0.0241(7) 0.0000(5) 0.0064(6) 0.0038(5) C41 0.0340(8) 0.0138(7) 0.0314(8) -0.0001(6) 0.0005(7) 0.0086(6) C42 0.0548(11) 0.0211(8) 0.0254(8) 0.0013(6) -0.0036(8) 0.0138(8) C43 0.0607(12) 0.0202(8) 0.0263(8) 0.0070(6) 0.0126(8) 0.0153(8) C44 0.0421(9) 0.0176(7) 0.0332(9) 0.0055(6) 0.0175(7) 0.0069(7) C45 0.0321(8) 0.0110(6) 0.0264(7) 0.0015(5) 0.0099(6) 0.0029(6) C46 0.0327(9) 0.0283(9) 0.0445(10) -0.0034(8) -0.0070(8) 0.0097(7) C47 0.0907(18) 0.0479(12) 0.0304(10) 0.0131(9) 0.0198(11) 0.0255(12) C48 0.0289(8) 0.0241(8) 0.0346(9) 0.0006(7) 0.0084(7) -0.0064(6) C49 0.0155(6) 0.0129(6) 0.0182(6) 0.0009(5) 0.0037(5) -0.0003(5) C50 0.0160(6) 0.0216(7) 0.0176(6) -0.0042(5) 0.0029(5) 0.0010(5) C51 0.0219(7) 0.0226(7) 0.0168(6) -0.0022(5) 0.0024(5) 0.0028(6) C52 0.0294(8) 0.0307(8) 0.0208(7) 0.0013(6) 0.0019(6) 0.0079(7) C53 0.0222(7) 0.0470(10) 0.0230(8) -0.0035(7) -0.0020(6) 0.0078(7) C54 0.0173(7) 0.0408(9) 0.0242(7) -0.0073(7) 0.0003(6) -0.0028(6) C55 0.0184(7) 0.0278(8) 0.0218(7) -0.0054(6) 0.0038(5) -0.0027(6) C56 0.0300(8) 0.0199(7) 0.0221(7) 0.0006(6) 0.0036(6) -0.0012(6) C57 0.0236(8) 0.0282(8) 0.0404(9) -0.0034(7) -0.0011(7) -0.0101(6) C58 0.0198(6) 0.0122(6) 0.0185(6) -0.0019(5) 0.0016(5) 0.0019(5) C59 0.0221(7) 0.0224(7) 0.0233(7) 0.0011(6) 0.0072(6) 0.0023(6) C60 0.0312(9) 0.0354(9) 0.0328(9) 0.0071(7) 0.0150(7) 0.0018(7) C61 0.0287(8) 0.0279(8) 0.0387(9) -0.0054(7) 0.0077(7) 0.0079(7) C62 0.0239(8) 0.0383(9) 0.0294(8) 0.0022(7) 0.0038(6) -0.0032(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 P1 N1 92.25(5) . . ? N2 P1 C58 91.18(6) . . ? N1 P1 C58 80.12(6) . . ? N2 P1 P2 70.88(4) . . ? N1 P1 P2 42.01(4) . . ? C58 P1 P2 47.14(4) . . ? N1 P2 C49 93.33(6) . . ? N1 P2 C58 78.87(6) . . ? C49 P2 C58 85.77(6) . . ? N1 P2 P1 42.12(4) . . ? C49 P2 P1 68.78(4) . . ? C58 P2 P1 45.59(4) . . ? C1 N1 P2 116.91(9) . . ? C1 N1 P1 123.46(9) . . ? P2 N1 P1 95.87(6) . . ? C49 N2 C25 123.35(11) . . ? C49 N2 P1 113.38(9) . . ? C25 N2 P1 122.19(9) . . ? C49 N3 C50 126.14(12) . . ? C58 N4 C59 122.96(12) . . ? C2 C1 C6 118.32(12) . . ? C2 C1 N1 122.80(12) . . ? C6 C1 N1 118.86(12) . . ? C3 C2 C1 119.20(13) . . ? C3 C2 C7 113.39(13) . . ? C1 C2 C7 127.09(12) . . ? C4 C3 C2 122.48(14) . . ? C4 C3 H3 118.8 . . ? C2 C3 H3 118.8 . . ? C5 C4 C3 118.04(14) . . ? C5 C4 H4 121.0 . . ? C3 C4 H4 121.0 . . ? C4 C5 C6 122.16(14) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C5 C6 C1 119.54(13) . . ? C5 C6 C16 114.08(12) . . ? C1 C6 C16 125.93(12) . . ? C12 C7 C8 119.41(13) . . ? C12 C7 C2 121.59(13) . . ? C8 C7 C2 118.18(13) . . ? C9 C8 C7 119.46(14) . . ? C9 C8 C13 120.18(14) . . ? C7 C8 C13 120.36(14) . . ? C8 C9 C10 121.84(15) . . ? C8 C9 H9 119.1 . . ? C10 C9 H9 119.1 . . ? C11 C10 C9 118.02(14) . . ? C11 C10 C14 121.08(16) . . ? C9 C10 C14 120.88(17) . . ? C10 C11 C12 122.35(15) . . ? C10 C11 H11 118.8 . . ? C12 C11 H11 118.8 . . ? C11 C12 C7 118.89(14) . . ? C11 C12 C15 118.57(14) . . ? C7 C12 C15 122.53(13) . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C21 119.57(13) . . ? C17 C16 C6 120.90(13) . . ? C21 C16 C6 118.19(13) . . ? C18 C17 C16 119.10(14) . . ? C18 C17 C22 119.14(14) . . ? C16 C17 C22 121.76(14) . . ? C19 C18 C17 122.07(15) . . ? C19 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? C20 C19 C18 118.06(14) . . ? C20 C19 C23 120.83(15) . . ? C18 C19 C23 121.11(16) . . ? C19 C20 C21 121.92(14) . . ? C19 C20 H20 119.0 . . ? C21 C20 H20 119.0 . . ? C20 C21 C16 119.28(14) . . ? C20 C21 C24 119.68(13) . . ? C16 C21 C24 120.99(13) . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 120.34(12) . . ? C30 C25 N2 119.08(12) . . ? C26 C25 N2 120.55(12) . . ? C27 C26 C25 118.44(13) . . ? C27 C26 C31 117.32(13) . . ? C25 C26 C31 124.16(12) . . ? C28 C27 C26 121.72(14) . . ? C28 C27 H27 119.1 . . ? C26 C27 H27 119.1 . . ? C29 C28 C27 119.26(14) . . ? C29 C28 H28 120.4 . . ? C27 C28 H28 120.4 . . ? C28 C29 C30 121.21(15) . . ? C28 C29 H29 119.4 . . ? C30 C29 H29 119.4 . . ? C29 C30 C25 119.03(13) . . ? C29 C30 C40 117.20(13) . . ? C25 C30 C40 123.77(12) . . ? C32 C31 C36 119.91(13) . . ? C32 C31 C26 119.35(13) . . ? C36 C31 C26 120.37(13) . . ? C33 C32 C31 119.24(13) . . ? C33 C32 C37 119.98(13) . . ? C31 C32 C37 120.70(13) . . ? C34 C33 C32 121.82(14) . . ? C34 C33 H33 119.1 . . ? C32 C33 H33 119.1 . . ? C35 C34 C33 117.90(14) . . ? C35 C34 C38 121.30(15) . . ? C33 C34 C38 120.79(15) . . ? C34 C35 C36 122.16(14) . . ? C34 C35 H35 118.9 . . ? C36 C35 H35 118.9 . . ? C35 C36 C31 118.88(14) . . ? C35 C36 C39 119.01(14) . . ? C31 C36 C39 122.10(14) . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C38 H38A 109.5 . . ? C34 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C34 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C45 C40 C41 120.05(14) . . ? C45 C40 C30 120.28(13) . . ? C41 C40 C30 119.38(13) . . ? C42 C41 C40 118.85(16) . . ? C42 C41 C46 120.60(16) . . ? C40 C41 C46 120.54(15) . . ? C43 C42 C41 122.02(16) . . ? C43 C42 H42 119.0 . . ? C41 C42 H42 119.0 . . ? C42 C43 C44 118.12(15) . . ? C42 C43 C47 121.15(19) . . ? C44 C43 C47 120.72(19) . . ? C43 C44 C45 121.99(16) . . ? C43 C44 H44 119.0 . . ? C45 C44 H44 119.0 . . ? C44 C45 C40 118.91(15) . . ? C44 C45 C48 120.93(15) . . ? C40 C45 C48 120.16(13) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C43 C47 H47A 109.5 . . ? C43 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C43 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N3 C49 N2 121.61(12) . . ? N3 C49 P2 131.76(11) . . ? N2 C49 P2 106.21(9) . . ? C51 C50 N3 123.13(13) . . ? C51 C50 C55 120.09(13) . . ? N3 C50 C55 116.17(13) . . ? C52 C51 C50 118.38(14) . . ? C52 C51 C56 118.95(14) . . ? C50 C51 C56 122.62(13) . . ? C53 C52 C51 121.84(16) . . ? C53 C52 H52 119.1 . . ? C51 C52 H52 119.1 . . ? C54 C53 C52 119.29(15) . . ? C54 C53 H53 120.4 . . ? C52 C53 H53 120.4 . . ? C53 C54 C55 121.30(15) . . ? C53 C54 H54 119.3 . . ? C55 C54 H54 119.3 . . ? C54 C55 C50 119.01(15) . . ? C54 C55 C57 120.45(14) . . ? C50 C55 C57 120.53(13) . . ? C51 C56 H56A 109.5 . . ? C51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N4 C58 P1 131.70(11) . . ? N4 C58 P2 139.24(11) . . ? P1 C58 P2 87.27(6) . . ? N4 C59 C61 107.59(12) . . ? N4 C59 C60 106.03(12) . . ? C61 C59 C60 109.29(13) . . ? N4 C59 C62 112.23(12) . . ? C61 C59 C62 111.48(13) . . ? C60 C59 C62 110.04(13) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C59 C62 H62A 109.5 . . ? C59 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C59 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 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 P1 N2 1.7340(12) . ? P1 N1 1.7794(12) . ? P1 C58 1.8875(14) . ? P1 P2 2.6393(5) . ? P2 N1 1.7757(12) . ? P2 C49 1.8795(14) . ? P2 C58 1.9369(14) . ? N1 C1 1.4376(17) . ? N2 C49 1.4033(17) . ? N2 C25 1.4428(17) . ? N3 C49 1.2697(17) . ? N3 C50 1.4095(18) . ? N4 C58 1.2498(18) . ? N4 C59 1.4908(18) . ? C1 C2 1.4152(19) . ? C1 C6 1.4159(19) . ? C2 C3 1.396(2) . ? C2 C7 1.4981(19) . ? C3 C4 1.379(2) . ? C3 H3 0.9500 . ? C4 C5 1.378(2) . ? C4 H4 0.9500 . ? C5 C6 1.395(2) . ? C5 H5 0.9500 . ? C6 C16 1.4989(19) . ? C7 C12 1.402(2) . ? C7 C8 1.408(2) . ? C8 C9 1.387(2) . ? C8 C13 1.502(2) . ? C9 C10 1.389(2) . ? C9 H9 0.9500 . ? C10 C11 1.378(2) . ? C10 C14 1.514(2) . ? C11 C12 1.396(2) . ? C11 H11 0.9500 . ? C12 C15 1.508(2) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.404(2) . ? C16 C21 1.405(2) . ? C17 C18 1.395(2) . ? C17 C22 1.509(2) . ? C18 C19 1.387(2) . ? C18 H18 0.9500 . ? C19 C20 1.385(2) . ? C19 C23 1.507(2) . ? C20 C21 1.394(2) . ? C20 H20 0.9500 . ? C21 C24 1.503(2) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C30 1.4048(19) . ? C25 C26 1.4047(19) . ? C26 C27 1.396(2) . ? C26 C31 1.494(2) . ? C27 C28 1.383(2) . ? C27 H27 0.9500 . ? C28 C29 1.380(2) . ? C28 H28 0.9500 . ? C29 C30 1.395(2) . ? C29 H29 0.9500 . ? C30 C40 1.493(2) . ? C31 C32 1.400(2) . ? C31 C36 1.401(2) . ? C32 C33 1.392(2) . ? C32 C37 1.506(2) . ? C33 C34 1.389(2) . ? C33 H33 0.9500 . ? C34 C35 1.387(2) . ? C34 C38 1.507(2) . ? C35 C36 1.393(2) . ? C35 H35 0.9500 . ? C36 C39 1.507(2) . ? 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 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C45 1.402(2) . ? C40 C41 1.405(2) . ? C41 C42 1.391(2) . ? C41 C46 1.503(2) . ? C42 C43 1.387(3) . ? C42 H42 0.9500 . ? C43 C44 1.387(3) . ? C43 C47 1.510(2) . ? C44 C45 1.391(2) . ? C44 H44 0.9500 . ? C45 C48 1.500(2) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C50 C51 1.406(2) . ? C50 C55 1.414(2) . ? C51 C52 1.395(2) . ? C51 C56 1.503(2) . ? C52 C53 1.384(2) . ? C52 H52 0.9500 . ? C53 C54 1.379(3) . ? C53 H53 0.9500 . ? C54 C55 1.391(2) . ? C54 H54 0.9500 . ? C55 C57 1.500(2) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C59 C61 1.526(2) . ? C59 C60 1.528(2) . ? C59 C62 1.529(2) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C49 P2 N1 C1 -174.86(10) . . . . ? C58 P2 N1 C1 100.12(10) . . . . ? P1 P2 N1 C1 132.36(12) . . . . ? C49 P2 N1 P1 52.78(6) . . . . ? C58 P2 N1 P1 -32.24(6) . . . . ? N2 P1 N1 C1 174.40(11) . . . . ? C58 P1 N1 C1 -94.79(11) . . . . ? P2 P1 N1 C1 -127.84(13) . . . . ? N2 P1 N1 P2 -57.76(6) . . . . ? C58 P1 N1 P2 33.04(6) . . . . ? N1 P1 N2 C49 43.52(10) . . . . ? C58 P1 N2 C49 -36.64(10) . . . . ? P2 P1 N2 C49 6.72(8) . . . . ? N1 P1 N2 C25 -147.98(10) . . . . ? C58 P1 N2 C25 131.86(11) . . . . ? P2 P1 N2 C25 175.21(11) . . . . ? P2 N1 C1 C2 -127.54(12) . . . . ? P1 N1 C1 C2 -9.31(18) . . . . ? P2 N1 C1 C6 54.02(15) . . . . ? P1 N1 C1 C6 172.26(10) . . . . ? C6 C1 C2 C3 -4.3(2) . . . . ? N1 C1 C2 C3 177.25(14) . . . . ? C6 C1 C2 C7 168.74(14) . . . . ? N1 C1 C2 C7 -9.7(2) . . . . ? C1 C2 C3 C4 0.0(3) . . . . ? C7 C2 C3 C4 -174.01(16) . . . . ? C2 C3 C4 C5 3.2(3) . . . . ? C3 C4 C5 C6 -2.0(3) . . . . ? C4 C5 C6 C1 -2.4(3) . . . . ? C4 C5 C6 C16 170.38(16) . . . . ? C2 C1 C6 C5 5.5(2) . . . . ? N1 C1 C6 C5 -176.02(13) . . . . ? C2 C1 C6 C16 -166.33(14) . . . . ? N1 C1 C6 C16 12.2(2) . . . . ? C3 C2 C7 C12 -75.53(18) . . . . ? C1 C2 C7 C12 111.08(17) . . . . ? C3 C2 C7 C8 94.06(17) . . . . ? C1 C2 C7 C8 -79.33(19) . . . . ? C12 C7 C8 C9 0.6(2) . . . . ? C2 C7 C8 C9 -169.23(13) . . . . ? C12 C7 C8 C13 -179.89(13) . . . . ? C2 C7 C8 C13 10.3(2) . . . . ? C7 C8 C9 C10 -0.5(2) . . . . ? C13 C8 C9 C10 179.97(15) . . . . ? C8 C9 C10 C11 -0.7(2) . . . . ? C8 C9 C10 C14 177.76(16) . . . . ? C9 C10 C11 C12 1.9(2) . . . . ? C14 C10 C11 C12 -176.55(16) . . . . ? C10 C11 C12 C7 -1.9(2) . . . . ? C10 C11 C12 C15 177.76(15) . . . . ? C8 C7 C12 C11 0.5(2) . . . . ? C2 C7 C12 C11 170.02(13) . . . . ? C8 C7 C12 C15 -179.06(14) . . . . ? C2 C7 C12 C15 -9.6(2) . . . . ? C5 C6 C16 C17 68.79(19) . . . . ? C1 C6 C16 C17 -119.02(16) . . . . ? C5 C6 C16 C21 -97.93(16) . . . . ? C1 C6 C16 C21 74.26(19) . . . . ? C21 C16 C17 C18 -0.1(2) . . . . ? C6 C16 C17 C18 -166.65(14) . . . . ? C21 C16 C17 C22 178.89(15) . . . . ? C6 C16 C17 C22 12.4(2) . . . . ? C16 C17 C18 C19 0.9(2) . . . . ? C22 C17 C18 C19 -178.14(15) . . . . ? C17 C18 C19 C20 -1.6(2) . . . . ? C17 C18 C19 C23 178.66(16) . . . . ? C18 C19 C20 C21 1.6(2) . . . . ? C23 C19 C20 C21 -178.68(15) . . . . ? C19 C20 C21 C16 -0.8(2) . . . . ? C19 C20 C21 C24 176.66(14) . . . . ? C17 C16 C21 C20 0.1(2) . . . . ? C6 C16 C21 C20 166.99(13) . . . . ? C17 C16 C21 C24 -177.39(13) . . . . ? C6 C16 C21 C24 -10.5(2) . . . . ? C49 N2 C25 C30 121.40(14) . . . . ? P1 N2 C25 C30 -45.94(16) . . . . ? C49 N2 C25 C26 -60.65(18) . . . . ? P1 N2 C25 C26 132.01(12) . . . . ? C30 C25 C26 C27 -0.1(2) . . . . ? N2 C25 C26 C27 -178.07(13) . . . . ? C30 C25 C26 C31 176.51(13) . . . . ? N2 C25 C26 C31 -1.4(2) . . . . ? C25 C26 C27 C28 0.4(2) . . . . ? C31 C26 C27 C28 -176.49(15) . . . . ? C26 C27 C28 C29 -0.5(3) . . . . ? C27 C28 C29 C30 0.4(3) . . . . ? C28 C29 C30 C25 -0.1(2) . . . . ? C28 C29 C30 C40 179.49(15) . . . . ? C26 C25 C30 C29 0.0(2) . . . . ? N2 C25 C30 C29 177.97(13) . . . . ? C26 C25 C30 C40 -179.58(13) . . . . ? N2 C25 C30 C40 -1.6(2) . . . . ? C27 C26 C31 C32 103.04(16) . . . . ? C25 C26 C31 C32 -73.65(18) . . . . ? C27 C26 C31 C36 -70.02(18) . . . . ? C25 C26 C31 C36 113.30(16) . . . . ? C36 C31 C32 C33 -3.1(2) . . . . ? C26 C31 C32 C33 -176.23(13) . . . . ? C36 C31 C32 C37 173.49(13) . . . . ? C26 C31 C32 C37 0.4(2) . . . . ? C31 C32 C33 C34 1.3(2) . . . . ? C37 C32 C33 C34 -175.40(14) . . . . ? C32 C33 C34 C35 1.3(2) . . . . ? C32 C33 C34 C38 -178.44(14) . . . . ? C33 C34 C35 C36 -2.0(2) . . . . ? C38 C34 C35 C36 177.73(15) . . . . ? C34 C35 C36 C31 0.1(2) . . . . ? C34 C35 C36 C39 179.72(15) . . . . ? C32 C31 C36 C35 2.5(2) . . . . ? C26 C31 C36 C35 175.47(13) . . . . ? C32 C31 C36 C39 -177.11(14) . . . . ? C26 C31 C36 C39 -4.1(2) . . . . ? C29 C30 C40 C45 100.69(17) . . . . ? C25 C30 C40 C45 -79.71(18) . . . . ? C29 C30 C40 C41 -73.11(18) . . . . ? C25 C30 C40 C41 106.49(17) . . . . ? C45 C40 C41 C42 2.4(2) . . . . ? C30 C40 C41 C42 176.25(13) . . . . ? C45 C40 C41 C46 -178.11(14) . . . . ? C30 C40 C41 C46 -4.3(2) . . . . ? C40 C41 C42 C43 -1.1(2) . . . . ? C46 C41 C42 C43 179.42(15) . . . . ? C41 C42 C43 C44 -1.2(2) . . . . ? C41 C42 C43 C47 177.44(16) . . . . ? C42 C43 C44 C45 2.3(2) . . . . ? C47 C43 C44 C45 -176.34(16) . . . . ? C43 C44 C45 C40 -1.0(2) . . . . ? C43 C44 C45 C48 179.08(14) . . . . ? C41 C40 C45 C44 -1.4(2) . . . . ? C30 C40 C45 C44 -175.14(13) . . . . ? C41 C40 C45 C48 178.50(13) . . . . ? C30 C40 C45 C48 4.7(2) . . . . ? C50 N3 C49 N2 173.83(12) . . . . ? C50 N3 C49 P2 -14.7(2) . . . . ? C25 N2 C49 N3 -4.2(2) . . . . ? P1 N2 C49 N3 164.10(11) . . . . ? C25 N2 C49 P2 -177.64(10) . . . . ? P1 N2 C49 P2 -9.30(11) . . . . ? N1 P2 C49 N3 158.58(14) . . . . ? C58 P2 C49 N3 -122.85(14) . . . . ? P1 P2 C49 N3 -166.46(15) . . . . ? N1 P2 C49 N2 -28.95(9) . . . . ? C58 P2 C49 N2 49.61(9) . . . . ? P1 P2 C49 N2 6.00(7) . . . . ? C49 N3 C50 C51 -53.7(2) . . . . ? C49 N3 C50 C55 135.22(14) . . . . ? N3 C50 C51 C52 -174.06(13) . . . . ? C55 C50 C51 C52 -3.3(2) . . . . ? N3 C50 C51 C56 3.5(2) . . . . ? C55 C50 C51 C56 174.27(13) . . . . ? C50 C51 C52 C53 1.5(2) . . . . ? C56 C51 C52 C53 -176.15(14) . . . . ? C51 C52 C53 C54 0.5(2) . . . . ? C52 C53 C54 C55 -0.7(2) . . . . ? C53 C54 C55 C50 -1.1(2) . . . . ? C53 C54 C55 C57 177.60(15) . . . . ? C51 C50 C55 C54 3.1(2) . . . . ? N3 C50 C55 C54 174.47(13) . . . . ? C51 C50 C55 C57 -175.55(14) . . . . ? N3 C50 C55 C57 -4.2(2) . . . . ? C59 N4 C58 P1 -172.89(11) . . . . ? C59 N4 C58 P2 -13.5(2) . . . . ? N2 P1 C58 N4 -131.07(14) . . . . ? N1 P1 C58 N4 136.85(15) . . . . ? P2 P1 C58 N4 166.70(17) . . . . ? N2 P1 C58 P2 62.23(6) . . . . ? N1 P1 C58 P2 -29.86(5) . . . . ? C58 N4 C59 C61 80.06(17) . . . . ? C58 N4 C59 C60 -163.10(14) . . . . ? C58 N4 C59 C62 -42.94(19) . . . . ?