# Electronic Supplementary Material (ESI) for Materials Horizons # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_SX048 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C73 H49 Cl3 N9 P3' _chemical_formula_moiety 'C73 H49 Cl3 N9 P3' _chemical_formula_weight 1251.53 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 11.7629(2) _cell_length_b 25.0523(5) _cell_length_c 21.7142(4) _cell_angle_alpha 90.0000 _cell_angle_beta 92.779(7) _cell_angle_gamma 90.0000 _cell_volume 6391.4(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 146756 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.55 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.301 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2584.00 _exptl_absorpt_coefficient_mu 0.270 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.642 _exptl_absorpt_correction_T_max 0.973 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 175148 _diffrn_reflns_av_R_equivalents 0.0461 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14590 _reflns_number_gt 12780 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0640 _refine_ls_wR_factor_ref 0.1884 _refine_ls_number_restraints 1278 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 14640 _refine_ls_number_parameters 939 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0860P)^2^+7.4695P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.012 _refine_diff_density_max 0.56 _refine_diff_density_min -0.61 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl8A Cl 0.1659(5) 0.0553(4) 0.4300(5) 0.130(2) Uani 0.55(2) 4 d . . . Cl8B Cl 0.1714(8) 0.0454(4) 0.4114(6) 0.130(3) Uani 0.45(2) 4 d . . . Cl8C Cl 0.3656(6) -0.0077(3) 0.4636(4) 0.081(2) Uani 0.55(2) 4 d . . . Cl8D Cl 0.3691(4) -0.0060(2) 0.4614(3) 0.0483(15) Uani 0.45(2) 4 d . . . Cl9A Cl 0.1655(7) -0.0210(4) 0.5319(3) 0.0846(18) Uani 0.55(2) 4 d . . . Cl9B Cl 0.1588(7) -0.0087(6) 0.5240(5) 0.094(2) Uani 0.45(2) 4 d . . . P85 P 0.21164(6) 0.35636(3) 0.25538(3) 0.03574(16) Uani 1 4 d . . . P86 P 0.26597(7) 0.26018(3) 0.31281(3) 0.03930(18) Uani 1 4 d . . . P87 P 0.18132(5) 0.34414(3) 0.38046(3) 0.02953(14) Uani 1 4 d . . . N3 N 0.22893(19) 0.28537(8) 0.37577(9) 0.0336(4) Uani 1 4 d . . . N4 N 0.31286(18) 0.39559(9) 0.22744(9) 0.0343(4) Uani 1 4 d . . . N5 N 0.3999(2) 0.23868(9) 0.32070(10) 0.0409(5) Uani 1 4 d . . . N7 N 0.2513(2) 0.29620(9) 0.25265(9) 0.0412(5) Uani 1 4 d . . . N8 N 0.17699(18) 0.37934(9) 0.31970(9) 0.0332(4) Uani 1 4 d . . . N31 N 0.05148(18) 0.34349(9) 0.40902(9) 0.0334(4) Uani 1 4 d . . . N91A N 0.1099(5) 0.3583(2) 0.2023(3) 0.0342(11) Uani 0.569(4) 4 d . . . N91B N 0.1002(7) 0.3783(3) 0.2038(4) 0.0333(14) Uani 0.431(4) 4 d . . . N92 N 0.25553(17) 0.37672(8) 0.43655(9) 0.0294(4) Uani 1 4 d . . . N93 N 0.1958(3) 0.20270(10) 0.30154(11) 0.0509(7) Uani 1 4 d . . . C2 C 0.3610(2) 0.36354(10) 0.46746(11) 0.0312(5) Uani 1 4 d . . . C5 C -0.0562(2) 0.35521(9) 0.37943(11) 0.0298(5) Uani 1 4 d . . . C6 C -0.1957(2) 0.38820(11) 0.30651(12) 0.0383(5) Uani 1 4 d . . . C7 C 0.3963(2) 0.42589(10) 0.26180(12) 0.0325(5) Uani 1 4 d . . . C8 C 0.0297(2) 0.31922(11) 0.46660(11) 0.0343(5) Uani 1 4 d . . . C9 C -0.0885(2) 0.31619(10) 0.47256(11) 0.0313(5) Uani 1 4 d . . . C11 C 0.1332(2) 0.46065(11) 0.43495(12) 0.0370(5) Uani 1 4 d . . . C12 C 0.5793(2) 0.48557(11) 0.30706(17) 0.0499(7) Uani 1 4 d . . . C13 C -0.0553(3) 0.27479(12) 0.57116(12) 0.0426(6) Uani 1 4 d . . . C14 C 0.4218(2) 0.31598(10) 0.46871(11) 0.0314(5) Uani 1 4 d . . . C15 C -0.1317(2) 0.29372(11) 0.52542(12) 0.0367(5) Uani 1 4 d . . . C17 C 0.5087(3) 0.28642(10) 0.23742(12) 0.0387(6) Uani 1 4 d . . . C18 C 0.1058(2) 0.29967(13) 0.51190(12) 0.0424(6) Uani 1 4 d . . . C19 C -0.2824(2) 0.37097(11) 0.34319(13) 0.0382(5) Uani 1 4 d . . . C20 C 0.5203(2) 0.31329(11) 0.50568(12) 0.0367(5) Uani 1 4 d . . . C21 C -0.1427(2) 0.33849(9) 0.41756(11) 0.0300(5) Uani 1 4 d . . . C22 C 0.0616(3) 0.27765(13) 0.56438(13) 0.0455(6) Uani 1 4 d . . . C23 C 0.4995(3) 0.25433(10) 0.28926(12) 0.0394(6) Uani 1 4 d . . . C24 C 0.3977(2) 0.44290(9) 0.32274(12) 0.0337(5) Uani 1 4 d . . . C25 C 0.3535(2) 0.38875(12) 0.16722(12) 0.0395(6) Uani 1 4 d . . . C26 C 0.4851(2) 0.43885(10) 0.22315(13) 0.0379(5) Uani 1 4 d . . . C27 C 0.0977(3) 0.18320(11) 0.33048(11) 0.0390(6) Uani 1 4 d . . . C28 C 0.5174(3) 0.41267(14) 0.10956(15) 0.0529(8) Uani 1 4 d . . . C29 C 0.0672(2) 0.13459(10) 0.30389(14) 0.0387(6) Uani 1 4 d . . . C30 C 0.4581(2) 0.41505(12) 0.16370(13) 0.0420(6) Uani 1 4 d . . . C32 C 0.3160(3) 0.12363(11) 0.17372(13) 0.0427(6) Uani 1 4 d . . . C33 C 0.6175(3) 0.29319(11) 0.21546(12) 0.0408(6) Uani 1 4 d . . . C34 C 0.1462(2) 0.12300(11) 0.25742(14) 0.0400(6) Uani 1 4 d . . . C35 C 0.2226(3) 0.16515(10) 0.25550(12) 0.0385(6) Uani 1 4 d . . . C36 C 0.1262(3) 0.51162(12) 0.45909(15) 0.0483(7) Uani 1 4 d . . . C37 C 0.4385(3) 0.20333(10) 0.36894(13) 0.0469(7) Uani 1 4 d . . . C38 C -0.0557(3) 0.17684(13) 0.39744(14) 0.0485(7) Uani 1 4 d . . . C39 C -0.0823(2) 0.38100(10) 0.32340(12) 0.0346(5) Uani 1 4 d . . . C40 C 0.4906(2) 0.47240(11) 0.34469(15) 0.0437(6) Uani 1 4 d . . . C41 C 0.5588(3) 0.35677(13) 0.54069(16) 0.0542(8) Uani 1 4 d . . . C42 C 0.2273(2) 0.42985(10) 0.45336(11) 0.0336(5) Uani 1 4 d . . . C43 C 0.7122(3) 0.26928(12) 0.24365(14) 0.0481(7) Uani 1 4 d . . . C44 C 0.5950(3) 0.22971(11) 0.31810(14) 0.0478(7) Uani 1 4 d . . . C45 C 0.2430(3) 0.08056(13) 0.17643(18) 0.0565(8) Uani 1 4 d . . . C47 C 0.5765(2) 0.46918(11) 0.24618(16) 0.0455(7) Uani 1 4 d . . . C48 C 0.3053(3) 0.36054(13) 0.11756(13) 0.0481(7) Uani 1 4 d . . . C49 C 0.3653(3) 0.35886(15) 0.06381(14) 0.0568(8) Uani 1 4 d . . . C50 C 0.3068(3) 0.16651(12) 0.21305(13) 0.0492(7) Uani 1 4 d . . . C51 C 0.3969(3) 0.40742(12) 0.50309(15) 0.0483(7) Uani 1 4 d . . . C52 C 0.7018(3) 0.23742(13) 0.29530(16) 0.0567(8) Uani 1 4 d . . . C53 C 0.3740(4) 0.17654(11) 0.41199(14) 0.0547(8) Uani 1 4 d . . . C54 C 0.4975(3) 0.40365(14) 0.53936(19) 0.0672(11) Uani 1 4 d . . . C55 C 0.3136(3) 0.44940(12) 0.49369(16) 0.0517(8) Uani 1 4 d . . . C56A C 0.0386(5) 0.3166(3) 0.1758(2) 0.0347(10) Uani 0.569(4) 4 d . . . C56B C 0.0209(6) 0.3430(4) 0.1711(3) 0.0343(12) Uani 0.431(4) 4 d . . . C57 C 0.4330(4) 0.14479(13) 0.45473(17) 0.0680(10) Uani 1 4 d . . . C58 C -0.0868(3) 0.12841(13) 0.37168(19) 0.0583(8) Uani 1 4 d . . . C59 C 0.5556(3) 0.19797(12) 0.36896(15) 0.0554(8) Uani 1 4 d . . . C60 C 0.3042(4) 0.50117(15) 0.5163(2) 0.0777(13) Uani 1 4 d . . . C61A C -0.1343(7) 0.3122(4) 0.1096(4) 0.0461(15) Uani 0.569(4) 4 d . . . C61B C -0.1528(6) 0.3526(4) 0.1069(3) 0.0493(14) Uani 0.431(4) 4 d . . . C62 C 0.0376(3) 0.20446(14) 0.37769(14) 0.0568(9) Uani 1 4 d . . . C63A C 0.0606(5) 0.4090(3) 0.1862(3) 0.0364(11) Uani 0.569(4) 4 d . . . C63B C 0.0610(7) 0.4323(4) 0.1954(4) 0.0367(15) Uani 0.431(4) 4 d . . . C64A C 0.0308(5) 0.5015(3) 0.1806(3) 0.0515(12) Uani 0.569(4) 4 d . . . C64B C 0.0512(7) 0.5258(3) 0.2007(3) 0.0499(16) Uani 0.431(4) 4 d . . . C65 C 0.4701(3) 0.38447(15) 0.05995(15) 0.0592(8) Uani 1 4 d . . . C66 C -0.0259(3) 0.10677(14) 0.3257(2) 0.0657(10) Uani 1 4 d . . . C67 C 0.1584(3) 0.08010(13) 0.2176(2) 0.0636(10) Uani 1 4 d . . . C68A C -0.0390(5) 0.3986(3) 0.1480(3) 0.0378(11) Uani 0.569(4) 4 d . . . C68B C -0.0418(6) 0.4305(4) 0.1579(3) 0.0394(12) Uani 0.431(4) 4 d . . . C69 C 0.2197(3) -0.00656(16) 0.45590(17) 0.0603(9) Uani 1 4 d . . . C70 C -0.2565(2) 0.34627(10) 0.39907(12) 0.0334(5) Uani 1 4 d . . . C71A C -0.0677(7) 0.4933(3) 0.1427(5) 0.0477(16) Uani 0.569(4) 4 d . . . C71B C -0.0501(7) 0.5254(4) 0.1634(4) 0.0546(16) Uani 0.431(4) 4 d . . . C72 C 0.5502(4) 0.13972(17) 0.4559(2) 0.0858(14) Uani 1 4 d . . . C73 C 0.2100(3) 0.53157(14) 0.4991(2) 0.0716(11) Uani 1 4 d . . . C74A C -0.0516(4) 0.3416(3) 0.1418(2) 0.0394(10) Uani 0.569(4) 4 d . . . C74B C -0.0659(6) 0.3749(4) 0.1430(3) 0.0382(14) Uani 0.431(4) 4 d . . . C76 C 0.6138(4) 0.16653(17) 0.4131(2) 0.0819(13) Uani 1 4 d . . . C77A C 0.0962(6) 0.4593(3) 0.2040(3) 0.0402(13) Uani 0.569(4) 4 d . . . C77B C 0.1077(8) 0.4795(3) 0.2178(4) 0.0411(16) Uani 0.431(4) 4 d . . . C78A C 0.0482(4) 0.2630(3) 0.1783(2) 0.0393(10) Uani 0.569(4) 4 d . . . C78B C 0.0203(6) 0.2895(4) 0.1639(3) 0.0402(13) Uani 0.431(4) 4 d . . . C79A C -0.1233(5) 0.2560(3) 0.1133(2) 0.0476(12) Uani 0.569(4) 4 d . . . C79B C -0.1483(9) 0.2964(5) 0.0999(5) 0.0466(18) Uani 0.431(4) 4 d . . . C80A C -0.0352(4) 0.2322(3) 0.1469(2) 0.0455(11) Uani 0.569(4) 4 d . . . C80B C -0.0647(6) 0.2660(3) 0.1280(3) 0.0440(13) Uani 0.431(4) 4 d . . . C81A C -0.1016(5) 0.4426(3) 0.1261(3) 0.0468(12) Uani 0.569(4) 4 d . . . C81B C -0.0957(9) 0.4777(5) 0.1414(6) 0.0475(19) Uani 0.431(4) 4 d . . . H6 H -0.21493 0.40514 0.26935 0.0460 Uiso 1 4 calc R . . H11 H 0.07701 0.44745 0.40742 0.0444 Uiso 1 4 calc R . . H12 H 0.64058 0.50549 0.323 0.0598 Uiso 1 4 calc R . . H13 H -0.08268 0.26 0.60683 0.0511 Uiso 1 4 calc R . . H14 H 0.39677 0.2868 0.4453 0.0376 Uiso 1 4 calc R . . H15 H -0.20982 0.29147 0.52993 0.0440 Uiso 1 4 calc R . . H17 H 0.44529 0.30264 0.21826 0.0464 Uiso 1 4 calc R . . H18 H 0.18387 0.30126 0.50731 0.0509 Uiso 1 4 calc R . . H19 H -0.35806 0.3761 0.33004 0.0459 Uiso 1 4 calc R . . H20 H 0.56199 0.28173 0.50723 0.0441 Uiso 1 4 calc R . . H22 H 0.111 0.26458 0.59554 0.0546 Uiso 1 4 calc R . . H24 H 0.33837 0.43475 0.34791 0.0405 Uiso 1 4 calc R . . H28 H 0.5873 0.42969 0.10697 0.0634 Uiso 1 4 calc R . . H32 H 0.37207 0.12372 0.14498 0.0513 Uiso 1 4 calc R . . H33 H 0.62634 0.31439 0.18087 0.0489 Uiso 1 4 calc R . . H36 H 0.06351 0.53281 0.44807 0.0579 Uiso 1 4 calc R . . H38 H -0.09806 0.19116 0.42852 0.0582 Uiso 1 4 calc R . . H39 H -0.02528 0.39282 0.29849 0.0415 Uiso 1 4 calc R . . H40 H 0.49404 0.48371 0.38553 0.0524 Uiso 1 4 calc R . . H41 H 0.62594 0.3542 0.56498 0.0650 Uiso 1 4 calc R . . H43 H 0.78347 0.27459 0.22788 0.0577 Uiso 1 4 calc R . . H45 H 0.2513 0.05169 0.1501 0.0677 Uiso 1 4 calc R . . H47 H 0.63507 0.47835 0.22094 0.0546 Uiso 1 4 calc R . . H48 H 0.23553 0.3434 0.12003 0.0577 Uiso 1 4 calc R . . H49 H 0.33493 0.34028 0.02979 0.0682 Uiso 1 4 calc R . . H50 H 0.35578 0.19553 0.21111 0.0591 Uiso 1 4 calc R . . H52 H 0.76565 0.22145 0.31437 0.0680 Uiso 1 4 calc R . . H53 H 0.29527 0.17997 0.41179 0.0657 Uiso 1 4 calc R . . H54 H 0.5232 0.43276 0.56268 0.0806 Uiso 1 4 calc R . . H57 H 0.39253 0.12625 0.48363 0.0816 Uiso 1 4 calc R . . H58 H -0.14956 0.1103 0.38563 0.0700 Uiso 1 4 calc R . . H60 H 0.36102 0.51519 0.5428 0.0932 Uiso 1 4 calc R . . H61 H -0.19363 0.32848 0.08677 0.0554 Uiso 0.569(4) 4 calc R . . H61B H -0.21072 0.37303 0.0882 0.0592 Uiso 0.431(4) 4 calc R . . H62 H 0.05941 0.23672 0.39586 0.0682 Uiso 1 4 calc R . . H64 H 0.05297 0.53628 0.19028 0.0618 Uiso 0.569(4) 4 calc R . . H64B H 0.08106 0.55835 0.21414 0.0599 Uiso 0.431(4) 4 calc R . . H65 H 0.50858 0.38255 0.02358 0.0710 Uiso 1 4 calc R . . H66 H -0.04623 0.07373 0.3091 0.0788 Uiso 1 4 calc R . . H67 H 0.10918 0.05113 0.21895 0.0763 Uiso 1 4 calc R . . H69 H 0.19387 -0.03448 0.42687 0.0723 Uiso 1 4 calc R . . H70 H -0.31418 0.33504 0.4239 0.0401 Uiso 1 4 calc R . . H71 H -0.11049 0.52244 0.12863 0.0573 Uiso 0.569(4) 4 calc R . . H71B H -0.08673 0.55742 0.1535 0.0655 Uiso 0.431(4) 4 calc R . . H72 H 0.58697 0.11819 0.48553 0.1030 Uiso 1 4 calc R . . H73 H 0.20323 0.56593 0.51471 0.0859 Uiso 1 4 calc R . . H76 H 0.69264 0.16355 0.41395 0.0982 Uiso 1 4 calc R . . H77 H 0.16015 0.46472 0.23007 0.0483 Uiso 0.569(4) 4 calc R . . H77B H 0.17373 0.47996 0.24316 0.0494 Uiso 0.431(4) 4 calc R . . H78 H 0.10869 0.24692 0.20039 0.0471 Uiso 0.569(4) 4 calc R . . H78B H 0.07723 0.26876 0.18304 0.0483 Uiso 0.431(4) 4 calc R . . H79 H -0.17711 0.23458 0.09238 0.0571 Uiso 0.569(4) 4 calc R . . H79B H -0.20438 0.27958 0.07522 0.0559 Uiso 0.431(4) 4 calc R . . H80 H -0.03096 0.19514 0.1488 0.0546 Uiso 0.569(4) 4 calc R . . H80B H -0.06546 0.2291 0.12279 0.0528 Uiso 0.431(4) 4 calc R . . H81 H -0.16621 0.43755 0.10038 0.0562 Uiso 0.569(4) 4 calc R . . H81B H -0.16161 0.47751 0.116 0.0570 Uiso 0.431(4) 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl8A 0.065(2) 0.146(5) 0.179(5) 0.057(3) 0.008(3) 0.034(3) Cl8B 0.113(5) 0.092(3) 0.175(5) 0.023(3) -0.096(5) -0.013(3) Cl8C 0.052(3) 0.089(4) 0.101(4) 0.014(2) 0.001(2) 0.005(3) Cl8D 0.024(2) 0.050(2) 0.070(3) 0.0062(16) -0.0006(17) -0.022(2) Cl9A 0.067(2) 0.138(4) 0.0486(15) 0.013(2) -0.0001(13) -0.035(2) Cl9B 0.048(2) 0.145(6) 0.092(4) -0.012(3) 0.022(3) -0.084(4) P85 0.0338(3) 0.0525(4) 0.0209(3) -0.0165(3) 0.0014(2) 0.0006(3) P86 0.0566(4) 0.0356(3) 0.0272(3) -0.0217(3) 0.0173(3) -0.0093(3) P87 0.0328(3) 0.0348(3) 0.0211(3) -0.0079(2) 0.0026(2) -0.0018(2) N3 0.0428(11) 0.0347(11) 0.0241(9) -0.0117(9) 0.0086(8) -0.0051(8) N4 0.0346(10) 0.0411(11) 0.0272(10) -0.0069(9) 0.0021(8) 0.0068(8) N5 0.0604(14) 0.0305(10) 0.0340(11) -0.0119(10) 0.0234(10) -0.0035(8) N7 0.0563(14) 0.0443(12) 0.0241(9) -0.0239(10) 0.0123(9) -0.0093(9) N8 0.0341(10) 0.0413(11) 0.0241(9) -0.0105(9) 0.0007(8) 0.0011(8) N31 0.0344(10) 0.0427(11) 0.0231(9) -0.0069(9) 0.0022(8) 0.0024(8) N91A 0.033(2) 0.046(3) 0.0234(18) -0.004(2) -0.0026(15) -0.002(2) N91B 0.032(3) 0.045(4) 0.022(2) -0.002(3) -0.0010(19) -0.008(3) N92 0.0330(10) 0.0307(10) 0.0244(9) 0.0003(8) -0.0014(7) -0.0045(7) N93 0.0752(17) 0.0449(13) 0.0353(11) -0.0336(12) 0.0302(11) -0.0170(10) C2 0.0334(12) 0.0343(12) 0.0257(10) -0.0006(9) 0.0006(9) -0.0039(9) C5 0.0321(11) 0.0294(11) 0.0280(11) -0.0021(9) 0.0035(9) -0.0037(9) C6 0.0420(14) 0.0383(13) 0.0349(12) 0.0087(11) 0.0043(10) 0.0070(10) C7 0.0278(11) 0.0282(11) 0.0414(13) 0.0004(9) -0.0009(9) 0.0091(9) C8 0.0382(12) 0.0414(13) 0.0238(10) -0.0045(10) 0.0062(9) -0.0001(9) C9 0.0363(12) 0.0295(11) 0.0285(11) -0.0002(9) 0.0063(9) -0.0035(9) C11 0.0389(13) 0.0374(13) 0.0340(12) 0.0008(10) -0.0045(10) -0.0001(10) C12 0.0306(13) 0.0310(13) 0.087(2) -0.0020(10) -0.0121(13) 0.0063(13) C13 0.0455(14) 0.0537(16) 0.0298(12) 0.0080(12) 0.0144(11) 0.0089(11) C14 0.0339(12) 0.0322(12) 0.0284(11) -0.0006(9) 0.0055(9) -0.0048(9) C15 0.0380(13) 0.0406(13) 0.0323(12) 0.0033(10) 0.0111(10) 0.0019(10) C17 0.0537(15) 0.0319(12) 0.0318(12) -0.0084(11) 0.0164(11) -0.0027(10) C18 0.0363(13) 0.0621(17) 0.0291(12) 0.0005(12) 0.0047(10) 0.0067(12) C19 0.0367(13) 0.0375(13) 0.0408(13) 0.0106(10) 0.0044(10) 0.0018(11) C20 0.0335(12) 0.0388(13) 0.0381(13) 0.0068(10) 0.0046(10) -0.0045(10) C21 0.0362(12) 0.0267(11) 0.0276(11) -0.0011(9) 0.0066(9) -0.0037(9) C22 0.0436(14) 0.0624(18) 0.0309(13) 0.0057(13) 0.0043(11) 0.0104(12) C23 0.0593(16) 0.0271(11) 0.0337(12) -0.0059(11) 0.0230(11) -0.0054(9) C24 0.0302(11) 0.0256(11) 0.0448(13) 0.0003(9) -0.0042(10) 0.0033(10) C25 0.0398(13) 0.0476(15) 0.0317(12) -0.0022(11) 0.0080(10) 0.0119(11) C26 0.0307(12) 0.0328(12) 0.0502(14) 0.0011(10) 0.0031(10) 0.0165(11) C27 0.0504(15) 0.0404(13) 0.0267(11) -0.0195(11) 0.0066(10) -0.0007(10) C28 0.0446(16) 0.0627(19) 0.0529(17) 0.0049(13) 0.0195(13) 0.0276(14) C29 0.0313(12) 0.0318(12) 0.0527(15) -0.0048(10) -0.0005(11) -0.0057(11) C30 0.0360(13) 0.0459(14) 0.0446(14) 0.0016(11) 0.0063(11) 0.0178(12) C32 0.0487(15) 0.0409(14) 0.0389(14) -0.0040(12) 0.0053(12) -0.0092(11) C33 0.0557(16) 0.0342(13) 0.0343(12) -0.0043(11) 0.0214(11) -0.0016(10) C34 0.0338(12) 0.0323(12) 0.0535(15) -0.0055(10) -0.0013(11) -0.0085(11) C35 0.0559(16) 0.0320(12) 0.0281(11) -0.0129(11) 0.0066(11) -0.0061(9) C36 0.0474(16) 0.0382(14) 0.0581(17) 0.0098(12) -0.0097(13) -0.0037(13) C37 0.0795(19) 0.0245(12) 0.0396(14) -0.0029(12) 0.0309(13) -0.0026(10) C38 0.0518(16) 0.0568(17) 0.0379(14) -0.0221(14) 0.0128(12) -0.0027(12) C39 0.0385(13) 0.0346(12) 0.0309(11) -0.0001(10) 0.0050(10) 0.0022(10) C40 0.0381(14) 0.0295(12) 0.0622(17) 0.0030(10) -0.0108(12) -0.0031(12) C41 0.0429(15) 0.0551(17) 0.0623(19) 0.0145(13) -0.0198(14) -0.0222(15) C42 0.0374(12) 0.0314(12) 0.0318(12) -0.0000(10) -0.0017(10) -0.0044(9) C43 0.0597(17) 0.0396(14) 0.0477(15) 0.0075(13) 0.0300(14) 0.0050(12) C44 0.0673(18) 0.0335(13) 0.0455(15) 0.0126(12) 0.0326(13) 0.0060(11) C45 0.0484(17) 0.0402(15) 0.081(2) -0.0038(13) 0.0100(15) -0.0301(15) C47 0.0283(12) 0.0348(13) 0.0732(19) 0.0006(10) 0.0006(12) 0.0174(13) C48 0.0529(17) 0.0612(18) 0.0308(13) -0.0078(14) 0.0091(12) 0.0072(12) C49 0.069(2) 0.071(2) 0.0321(14) -0.0001(16) 0.0134(14) 0.0094(14) C50 0.074(2) 0.0394(14) 0.0354(14) -0.0228(14) 0.0180(13) -0.0102(11) C51 0.0444(15) 0.0404(14) 0.0581(17) 0.0083(12) -0.0190(13) -0.0195(13) C52 0.068(2) 0.0493(17) 0.0561(18) 0.0188(15) 0.0345(16) 0.0140(14) C53 0.091(2) 0.0321(13) 0.0447(15) -0.0072(14) 0.0359(16) -0.0015(12) C54 0.0565(19) 0.0558(18) 0.085(2) 0.0182(15) -0.0362(17) -0.0382(18) C55 0.0484(16) 0.0395(14) 0.0645(18) 0.0087(12) -0.0232(14) -0.0199(13) C56A 0.031(2) 0.049(3) 0.024(2) -0.003(2) 0.0004(16) -0.005(2) C56B 0.029(2) 0.053(3) 0.020(2) -0.007(2) 0.0034(19) -0.006(3) C57 0.111(3) 0.0388(16) 0.0582(19) 0.0094(17) 0.049(2) 0.0147(14) C58 0.0374(15) 0.0514(17) 0.088(2) -0.0203(13) 0.0181(15) -0.0108(16) C59 0.080(2) 0.0363(14) 0.0534(17) 0.0148(14) 0.0404(16) 0.0119(12) C60 0.072(2) 0.0506(18) 0.105(3) 0.0186(16) -0.050(2) -0.0375(19) C61A 0.035(3) 0.075(4) 0.029(3) -0.012(3) 0.004(2) -0.007(3) C61B 0.038(3) 0.081(4) 0.029(3) -0.011(3) 0.005(2) -0.003(3) C62 0.075(2) 0.0597(18) 0.0383(14) -0.0389(16) 0.0261(14) -0.0167(13) C63A 0.036(2) 0.049(3) 0.023(2) 0.003(2) -0.0022(17) 0.006(2) C63B 0.040(3) 0.046(4) 0.023(3) 0.005(3) -0.003(2) -0.002(3) C64A 0.060(3) 0.048(3) 0.046(3) 0.009(2) -0.001(2) 0.008(2) C64B 0.068(4) 0.046(3) 0.035(3) 0.019(3) -0.007(3) 0.004(3) C65 0.064(2) 0.075(2) 0.0410(15) 0.0084(17) 0.0239(14) 0.0203(15) C66 0.0413(16) 0.0457(17) 0.112(3) -0.0193(13) 0.0205(17) -0.0271(18) C67 0.0467(17) 0.0410(16) 0.105(3) -0.0146(13) 0.0197(17) -0.0320(17) C68A 0.033(2) 0.057(3) 0.024(2) 0.001(2) 0.0029(17) 0.009(2) C68B 0.037(2) 0.058(3) 0.024(2) 0.008(2) 0.003(2) 0.002(2) C69 0.0417(16) 0.074(2) 0.064(2) 0.0036(15) -0.0101(14) -0.0238(17) C70 0.0353(12) 0.0304(12) 0.0352(12) 0.0038(9) 0.0078(10) -0.0005(9) C71A 0.048(3) 0.052(3) 0.043(3) 0.013(3) -0.001(3) 0.012(3) C71B 0.062(4) 0.060(4) 0.041(3) 0.028(3) -0.002(3) 0.010(3) C72 0.113(3) 0.067(2) 0.083(3) 0.039(2) 0.059(2) 0.041(2) C73 0.071(2) 0.0416(17) 0.098(3) 0.0193(16) -0.032(2) -0.0298(17) C74A 0.034(2) 0.060(3) 0.0247(18) -0.004(2) 0.0021(16) 0.001(2) C74B 0.032(3) 0.061(4) 0.022(2) -0.004(3) 0.005(2) -0.001(3) C76 0.100(3) 0.068(2) 0.082(3) 0.037(2) 0.055(2) 0.039(2) C77A 0.043(3) 0.044(3) 0.033(3) 0.006(3) -0.006(2) 0.006(3) C77B 0.053(3) 0.039(4) 0.031(3) 0.009(3) -0.006(3) -0.001(3) C78A 0.033(2) 0.053(3) 0.032(2) -0.008(2) -0.0007(17) -0.012(2) C78B 0.038(3) 0.052(3) 0.030(3) -0.008(3) 0.005(2) -0.010(3) C79A 0.034(2) 0.076(3) 0.033(2) -0.009(2) 0.0045(19) -0.014(2) C79B 0.036(3) 0.077(4) 0.027(3) -0.020(3) 0.008(3) -0.009(3) C80A 0.037(2) 0.061(3) 0.038(2) -0.009(2) 0.0015(18) -0.017(2) C80B 0.038(3) 0.065(3) 0.029(3) -0.019(3) 0.006(2) -0.011(2) C81A 0.038(2) 0.065(3) 0.037(2) 0.008(2) -0.0030(19) 0.016(2) C81B 0.042(4) 0.064(4) 0.036(3) 0.018(3) -0.001(3) 0.009(4) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2011)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Cl8A C69 1.756(11) yes . . Cl8B C69 1.703(11) yes . . Cl8C C69 1.716(7) yes . . Cl8D C69 1.756(6) yes . . Cl9A C69 1.833(8) yes . . Cl9B C69 1.674(11) yes . . P85 N4 1.680(2) yes . . P85 N7 1.580(2) yes . . P85 N8 1.582(2) yes . . P85 N91A 1.621(7) yes . . P85 N91B 1.769(9) yes . . P86 N3 1.586(2) yes . . P86 N5 1.666(3) yes . . P86 N7 1.590(2) yes . . P86 N93 1.672(3) yes . . P87 N3 1.580(2) yes . . P87 N8 1.586(2) yes . . P87 N31 1.676(2) yes . . P87 N92 1.676(2) yes . . N4 C7 1.423(3) yes . . N4 C25 1.424(3) yes . . N5 C23 1.439(4) yes . . N5 C37 1.429(4) yes . . N31 C5 1.423(3) yes . . N31 C8 1.425(3) yes . . N91A C56A 1.443(9) yes . . N91A C63A 1.432(10) yes . . N91B C56B 1.447(11) yes . . N91B C63B 1.438(13) yes . . N92 C2 1.421(3) yes . . N92 C42 1.424(3) yes . . N93 C27 1.426(4) yes . . N93 C35 1.419(4) yes . . C2 C14 1.389(4) yes . . C2 C51 1.398(4) yes . . C5 C21 1.407(4) yes . . C5 C39 1.398(3) yes . . C6 C19 1.393(4) yes . . C6 C39 1.378(4) yes . . C7 C24 1.390(4) yes . . C7 C26 1.409(4) yes . . C8 C9 1.404(4) yes . . C8 C18 1.387(4) yes . . C9 C15 1.396(4) yes . . C9 C21 1.439(3) yes . . C11 C36 1.384(4) yes . . C11 C42 1.392(4) yes . . C12 C40 1.395(4) yes . . C12 C47 1.383(5) yes . . C13 C15 1.390(4) yes . . C13 C22 1.391(4) yes . . C14 C20 1.379(3) yes . . C17 C23 1.392(4) yes . . C17 C33 1.397(4) yes . . C18 C22 1.389(4) yes . . C19 C70 1.383(4) yes . . C20 C41 1.391(4) yes . . C21 C70 1.392(4) yes . . C23 C44 1.402(4) yes . . C24 C40 1.385(4) yes . . C25 C30 1.401(4) yes . . C25 C48 1.387(4) yes . . C26 C30 1.443(4) yes . . C26 C47 1.389(4) yes . . C27 C29 1.387(4) yes . . C27 C62 1.380(4) yes . . C28 C30 1.398(4) yes . . C28 C65 1.382(5) yes . . C29 C34 1.434(4) yes . . C29 C66 1.400(4) yes . . C32 C45 1.382(4) yes . . C32 C50 1.380(4) yes . . C33 C43 1.382(4) yes . . C34 C35 1.389(4) yes . . C34 C67 1.391(5) yes . . C35 C50 1.385(4) yes . . C36 C73 1.377(5) yes . . C37 C53 1.403(5) yes . . C37 C59 1.385(5) yes . . C38 C58 1.378(5) yes . . C38 C62 1.383(5) yes . . C41 C54 1.378(5) yes . . C42 C55 1.397(4) yes . . C43 C52 1.387(5) yes . . C44 C52 1.387(5) yes . . C44 C59 1.454(5) yes . . C45 C67 1.369(5) yes . . C48 C49 1.394(5) yes . . C49 C65 1.396(5) yes . . C51 C54 1.392(5) yes . . C51 C55 1.445(4) yes . . C53 C57 1.383(5) yes . . C55 C60 1.393(5) yes . . C56A C74A 1.409(8) yes . . C56A C78A 1.348(10) yes . . C56B C74B 1.412(11) yes . . C56B C78B 1.350(13) yes . . C57 C72 1.384(7) yes . . C58 C66 1.368(6) yes . . C59 C76 1.394(5) yes . . C60 C73 1.380(6) yes . . C61A C74A 1.382(10) yes . . C61A C79A 1.418(11) yes . . C61B C74B 1.377(10) yes . . C61B C79B 1.418(15) yes . . C63A C68A 1.427(8) yes . . C63A C77A 1.377(11) yes . . C63B C68B 1.426(10) yes . . C63B C77B 1.381(13) yes . . C64A C71A 1.403(10) yes . . C64A C77A 1.389(10) yes . . C64B C71B 1.407(11) yes . . C64B C77B 1.380(12) yes . . C68A C74A 1.443(10) yes . . C68A C81A 1.395(9) yes . . C68B C74B 1.455(13) yes . . C68B C81B 1.381(14) yes . . C71A C81A 1.374(11) yes . . C71B C81B 1.385(15) yes . . C72 C76 1.393(7) yes . . C78A C80A 1.400(8) yes . . C78B C80B 1.371(11) yes . . C79A C80A 1.375(8) yes . . C79B C80B 1.364(13) yes . . C6 H6 0.930 no . . C11 H11 0.930 no . . C12 H12 0.930 no . . C13 H13 0.930 no . . C14 H14 0.930 no . . C15 H15 0.930 no . . C17 H17 0.930 no . . C18 H18 0.930 no . . C19 H19 0.930 no . . C20 H20 0.930 no . . C22 H22 0.930 no . . C24 H24 0.930 no . . C28 H28 0.930 no . . C32 H32 0.930 no . . C33 H33 0.930 no . . C36 H36 0.930 no . . C38 H38 0.930 no . . C39 H39 0.930 no . . C40 H40 0.930 no . . C41 H41 0.930 no . . C43 H43 0.930 no . . C45 H45 0.930 no . . C47 H47 0.930 no . . C48 H48 0.930 no . . C49 H49 0.930 no . . C50 H50 0.930 no . . C52 H52 0.930 no . . C53 H53 0.930 no . . C54 H54 0.930 no . . C57 H57 0.930 no . . C58 H58 0.930 no . . C60 H60 0.930 no . . C61A H61 0.930 no . . C61B H61B 0.930 no . . C62 H62 0.930 no . . C64A H64 0.930 no . . C64B H64B 0.930 no . . C65 H65 0.930 no . . C66 H66 0.930 no . . C67 H67 0.930 no . . C69 H69 0.980 no . . C70 H70 0.930 no . . C71A H71 0.930 no . . C71B H71B 0.930 no . . C72 H72 0.930 no . . C73 H73 0.930 no . . C76 H76 0.930 no . . C77A H77 0.930 no . . C77B H77B 0.930 no . . C78A H78 0.930 no . . C78B H78B 0.930 no . . C79A H79 0.930 no . . C79B H79B 0.930 no . . C80A H80 0.930 no . . C80B H80B 0.930 no . . C81A H81 0.930 no . . C81B H81B 0.930 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N4 P85 N7 109.19(12) yes . . . N4 P85 N8 108.87(11) yes . . . N4 P85 N91A 103.7(2) yes . . . N4 P85 N91B 96.1(3) yes . . . N7 P85 N8 118.00(12) yes . . . N7 P85 N91A 102.2(2) yes . . . N7 P85 N91B 118.9(3) yes . . . N8 P85 N91A 113.8(3) yes . . . N8 P85 N91B 103.3(3) yes . . . N3 P86 N5 109.75(12) yes . . . N3 P86 N7 117.33(12) yes . . . N3 P86 N93 108.34(12) yes . . . N5 P86 N7 109.40(13) yes . . . N5 P86 N93 101.20(13) yes . . . N7 P86 N93 109.60(12) yes . . . N3 P87 N8 117.50(11) yes . . . N3 P87 N31 110.30(12) yes . . . N3 P87 N92 109.08(11) yes . . . N8 P87 N31 108.67(11) yes . . . N8 P87 N92 109.17(11) yes . . . N31 P87 N92 100.82(10) yes . . . P86 N3 P87 122.64(13) yes . . . P85 N4 C7 127.27(17) yes . . . P85 N4 C25 122.44(18) yes . . . C7 N4 C25 107.0(2) yes . . . P86 N5 C23 130.61(18) yes . . . P86 N5 C37 122.8(2) yes . . . C23 N5 C37 106.2(2) yes . . . P85 N7 P86 122.07(14) yes . . . P85 N8 P87 122.20(15) yes . . . P87 N31 C5 129.66(17) yes . . . P87 N31 C8 122.33(17) yes . . . C5 N31 C8 106.9(2) yes . . . P85 N91A C56A 131.0(5) yes . . . P85 N91A C63A 118.4(5) yes . . . C56A N91A C63A 108.9(5) yes . . . P85 N91B C56B 124.1(6) yes . . . P85 N91B C63B 126.6(6) yes . . . C56B N91B C63B 108.5(7) yes . . . P87 N92 C2 129.97(17) yes . . . P87 N92 C42 121.46(16) yes . . . C2 N92 C42 107.78(19) yes . . . P86 N93 C27 129.4(2) yes . . . P86 N93 C35 123.3(2) yes . . . C27 N93 C35 107.2(2) yes . . . N92 C2 C14 130.2(2) yes . . . N92 C2 C51 108.2(2) yes . . . C14 C2 C51 121.5(2) yes . . . N31 C5 C21 109.1(2) yes . . . N31 C5 C39 129.9(2) yes . . . C21 C5 C39 121.0(2) yes . . . C19 C6 C39 122.3(2) yes . . . N4 C7 C24 129.7(2) yes . . . N4 C7 C26 108.8(2) yes . . . C24 C7 C26 121.4(2) yes . . . N31 C8 C9 109.0(2) yes . . . N31 C8 C18 129.5(2) yes . . . C9 C8 C18 121.5(2) yes . . . C8 C9 C15 120.0(2) yes . . . C8 C9 C21 107.7(2) yes . . . C15 C9 C21 132.4(2) yes . . . C36 C11 C42 117.6(2) yes . . . C40 C12 C47 120.4(3) yes . . . C15 C13 C22 121.0(3) yes . . . C2 C14 C20 118.1(2) yes . . . C9 C15 C13 118.4(2) yes . . . C23 C17 C33 117.0(3) yes . . . C8 C18 C22 117.9(3) yes . . . C6 C19 C70 120.3(2) yes . . . C14 C20 C41 121.4(3) yes . . . C5 C21 C9 107.4(2) yes . . . C5 C21 C70 120.1(2) yes . . . C9 C21 C70 132.5(2) yes . . . C13 C22 C18 121.2(3) yes . . . N5 C23 C17 129.7(3) yes . . . N5 C23 C44 108.7(2) yes . . . C17 C23 C44 121.6(3) yes . . . C7 C24 C40 117.7(2) yes . . . N4 C25 C30 109.2(2) yes . . . N4 C25 C48 129.2(3) yes . . . C30 C25 C48 121.6(3) yes . . . C7 C26 C30 107.5(2) yes . . . C7 C26 C47 119.6(3) yes . . . C30 C26 C47 132.9(3) yes . . . N93 C27 C29 108.4(2) yes . . . N93 C27 C62 130.5(3) yes . . . C29 C27 C62 121.1(3) yes . . . C30 C28 C65 118.6(3) yes . . . C27 C29 C34 107.9(2) yes . . . C27 C29 C66 119.1(3) yes . . . C34 C29 C66 133.0(3) yes . . . C25 C30 C26 107.5(2) yes . . . C25 C30 C28 120.1(3) yes . . . C26 C30 C28 132.3(3) yes . . . C45 C32 C50 120.9(3) yes . . . C17 C33 C43 121.9(3) yes . . . C29 C34 C35 108.0(2) yes . . . C29 C34 C67 133.1(3) yes . . . C35 C34 C67 118.8(3) yes . . . N93 C35 C34 108.4(3) yes . . . N93 C35 C50 130.0(3) yes . . . C34 C35 C50 121.5(3) yes . . . C11 C36 C73 121.3(3) yes . . . N5 C37 C53 128.5(3) yes . . . N5 C37 C59 110.0(3) yes . . . C53 C37 C59 121.6(3) yes . . . C58 C38 C62 120.9(3) yes . . . C5 C39 C6 117.4(2) yes . . . C12 C40 C24 121.6(3) yes . . . C20 C41 C54 120.0(3) yes . . . N92 C42 C11 129.5(2) yes . . . N92 C42 C55 108.5(2) yes . . . C11 C42 C55 122.0(2) yes . . . C33 C43 C52 120.4(3) yes . . . C23 C44 C52 120.0(3) yes . . . C23 C44 C59 107.6(3) yes . . . C52 C44 C59 132.4(3) yes . . . C32 C45 C67 120.5(3) yes . . . C12 C47 C26 119.2(3) yes . . . C25 C48 C49 117.5(3) yes . . . C48 C49 C65 121.4(3) yes . . . C32 C50 C35 118.2(3) yes . . . C2 C51 C54 119.0(3) yes . . . C2 C51 C55 108.0(3) yes . . . C54 C51 C55 132.9(3) yes . . . C43 C52 C44 119.1(3) yes . . . C37 C53 C57 116.9(4) yes . . . C41 C54 C51 120.0(3) yes . . . C42 C55 C51 107.5(3) yes . . . C42 C55 C60 118.6(3) yes . . . C51 C55 C60 133.9(3) yes . . . N91A C56A C74A 107.2(6) yes . . . N91A C56A C78A 131.2(5) yes . . . C74A C56A C78A 121.6(5) yes . . . N91B C56B C74B 107.6(8) yes . . . N91B C56B C78B 131.6(7) yes . . . C74B C56B C78B 120.8(7) yes . . . C53 C57 C72 122.1(4) yes . . . C38 C58 C66 120.5(3) yes . . . C37 C59 C44 107.5(3) yes . . . C37 C59 C76 120.7(3) yes . . . C44 C59 C76 131.9(4) yes . . . C55 C60 C73 119.7(4) yes . . . C74A C61A C79A 116.1(7) yes . . . C74B C61B C79B 115.8(8) yes . . . C27 C62 C38 118.7(3) yes . . . N91A C63A C68A 107.0(6) yes . . . N91A C63A C77A 129.0(6) yes . . . C68A C63A C77A 124.0(7) yes . . . N91B C63B C68B 107.5(8) yes . . . N91B C63B C77B 129.8(8) yes . . . C68B C63B C77B 122.7(9) yes . . . C71A C64A C77A 121.9(7) yes . . . C71B C64B C77B 122.2(8) yes . . . C28 C65 C49 120.8(3) yes . . . C29 C66 C58 119.7(3) yes . . . C34 C67 C45 120.0(3) yes . . . C63A C68A C74A 108.2(6) yes . . . C63A C68A C81A 117.4(7) yes . . . C74A C68A C81A 134.5(5) yes . . . C63B C68B C74B 108.0(7) yes . . . C63B C68B C81B 119.1(9) yes . . . C74B C68B C81B 132.9(7) yes . . . Cl8A C69 Cl8C 112.9(4) yes . . . Cl8A C69 Cl9A 109.1(5) yes . . . Cl8B C69 Cl8D 109.7(4) yes . . . Cl8B C69 Cl9B 112.3(6) yes . . . Cl8C C69 Cl9A 107.4(4) yes . . . Cl8D C69 Cl9B 114.2(4) yes . . . C19 C70 C21 118.9(2) yes . . . C64A C71A C81A 120.7(7) yes . . . C64B C71B C81B 120.4(9) yes . . . C57 C72 C76 120.7(4) yes . . . C36 C73 C60 120.8(3) yes . . . C56A C74A C61A 121.5(7) yes . . . C56A C74A C68A 108.7(5) yes . . . C61A C74A C68A 129.8(6) yes . . . C56B C74B C61B 121.1(9) yes . . . C56B C74B C68B 108.5(6) yes . . . C61B C74B C68B 130.4(8) yes . . . C59 C76 C72 118.0(4) yes . . . C63A C77A C64A 116.1(6) yes . . . C63B C77B C64B 116.5(8) yes . . . C56A C78A C80A 118.3(5) yes . . . C56B C78B C80B 119.6(7) yes . . . C61A C79A C80A 121.7(6) yes . . . C61B C79B C80B 122.5(9) yes . . . C78A C80A C79A 120.8(6) yes . . . C78B C80B C79B 120.3(9) yes . . . C68A C81A C71A 119.9(6) yes . . . C68B C81B C71B 119.0(9) yes . . . C19 C6 H6 118.874 no . . . C39 C6 H6 118.867 no . . . C36 C11 H11 121.186 no . . . C42 C11 H11 121.187 no . . . C40 C12 H12 119.805 no . . . C47 C12 H12 119.809 no . . . C15 C13 H13 119.506 no . . . C22 C13 H13 119.504 no . . . C2 C14 H14 120.962 no . . . C20 C14 H14 120.967 no . . . C9 C15 H15 120.797 no . . . C13 C15 H15 120.788 no . . . C23 C17 H17 121.472 no . . . C33 C17 H17 121.487 no . . . C8 C18 H18 121.051 no . . . C22 C18 H18 121.048 no . . . C6 C19 H19 119.871 no . . . C70 C19 H19 119.865 no . . . C14 C20 H20 119.274 no . . . C41 C20 H20 119.276 no . . . C13 C22 H22 119.399 no . . . C18 C22 H22 119.405 no . . . C7 C24 H24 121.155 no . . . C40 C24 H24 121.160 no . . . C30 C28 H28 120.696 no . . . C65 C28 H28 120.708 no . . . C45 C32 H32 119.545 no . . . C50 C32 H32 119.522 no . . . C17 C33 H33 119.054 no . . . C43 C33 H33 119.042 no . . . C11 C36 H36 119.349 no . . . C73 C36 H36 119.336 no . . . C58 C38 H38 119.570 no . . . C62 C38 H38 119.542 no . . . C5 C39 H39 121.286 no . . . C6 C39 H39 121.288 no . . . C12 C40 H40 119.190 no . . . C24 C40 H40 119.182 no . . . C20 C41 H41 120.025 no . . . C54 C41 H41 120.017 no . . . C33 C43 H43 119.785 no . . . C52 C43 H43 119.770 no . . . C32 C45 H45 119.770 no . . . C67 C45 H45 119.772 no . . . C12 C47 H47 120.391 no . . . C26 C47 H47 120.369 no . . . C25 C48 H48 121.255 no . . . C49 C48 H48 121.248 no . . . C48 C49 H49 119.292 no . . . C65 C49 H49 119.289 no . . . C32 C50 H50 120.895 no . . . C35 C50 H50 120.908 no . . . C43 C52 H52 120.450 no . . . C44 C52 H52 120.475 no . . . C37 C53 H53 121.545 no . . . C57 C53 H53 121.548 no . . . C41 C54 H54 120.017 no . . . C51 C54 H54 120.010 no . . . C53 C57 H57 118.936 no . . . C72 C57 H57 118.933 no . . . C38 C58 H58 119.764 no . . . C66 C58 H58 119.759 no . . . C55 C60 H60 120.151 no . . . C73 C60 H60 120.150 no . . . C74A C61A H61 121.953 no . . . C79A C61A H61 121.935 no . . . C74B C61B H61B 122.119 no . . . C79B C61B H61B 122.115 no . . . C27 C62 H62 120.643 no . . . C38 C62 H62 120.661 no . . . C71A C64A H64 119.037 no . . . C77A C64A H64 119.040 no . . . C71B C64B H64B 118.894 no . . . C77B C64B H64B 118.879 no . . . C28 C65 H65 119.619 no . . . C49 C65 H65 119.626 no . . . C29 C66 H66 120.135 no . . . C58 C66 H66 120.153 no . . . C34 C67 H67 120.019 no . . . C45 C67 H67 120.025 no . . . Cl8A C69 H69 109.117 no . . . Cl8B C69 H69 95.552 no . . . Cl8C C69 H69 109.118 no . . . Cl8D C69 H69 109.159 no . . . Cl9A C69 H69 109.115 no . . . Cl9B C69 H69 114.340 no . . . C19 C70 H70 120.553 no . . . C21 C70 H70 120.539 no . . . C64A C71A H71 119.665 no . . . C81A C71A H71 119.657 no . . . C64B C71B H71B 119.797 no . . . C81B C71B H71B 119.787 no . . . C57 C72 H72 119.664 no . . . C76 C72 H72 119.672 no . . . C36 C73 H73 119.621 no . . . C60 C73 H73 119.628 no . . . C59 C76 H76 120.986 no . . . C72 C76 H76 120.986 no . . . C63A C77A H77 121.948 no . . . C64A C77A H77 121.964 no . . . C63B C77B H77B 121.742 no . . . C64B C77B H77B 121.748 no . . . C56A C78A H78 120.864 no . . . C80A C78A H78 120.875 no . . . C56B C78B H78B 120.220 no . . . C80B C78B H78B 120.226 no . . . C61A C79A H79 119.174 no . . . C80A C79A H79 119.150 no . . . C61B C79B H79B 118.764 no . . . C80B C79B H79B 118.768 no . . . C78A C80A H80 119.580 no . . . C79A C80A H80 119.572 no . . . C78B C80B H80B 119.879 no . . . C79B C80B H80B 119.869 no . . . C68A C81A H81 120.025 no . . . C71A C81A H81 120.032 no . . . C68B C81B H81B 120.504 no . . . C71B C81B H81B 120.504 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N4 P85 N7 P86 120.30(17) no . . . . N7 P85 N4 C7 -100.12(19) no . . . . N7 P85 N4 C25 56.62(18) no . . . . N4 P85 N8 P87 -124.96(15) no . . . . N8 P85 N4 C7 30.0(2) no . . . . N8 P85 N4 C25 -173.27(15) no . . . . N4 P85 N91A C56A 136.7(5) no . . . . N4 P85 N91A C63A -59.5(5) no . . . . N91A P85 N4 C7 151.5(3) no . . . . N91A P85 N4 C25 -51.8(3) no . . . . N4 P85 N91B C56B 134.0(6) no . . . . N4 P85 N91B C63B -57.3(7) no . . . . N91B P85 N4 C7 136.3(3) no . . . . N91B P85 N4 C25 -66.9(3) no . . . . N7 P85 N8 P87 0.1(2) no . . . . N8 P85 N7 P86 -4.7(2) no . . . . N7 P85 N91A C56A 23.2(6) no . . . . N7 P85 N91A C63A -173.0(4) no . . . . N91A P85 N7 P86 -130.3(3) no . . . . N7 P85 N91B C56B 18.1(8) no . . . . N7 P85 N91B C63B -173.2(5) no . . . . N91B P85 N7 P86 -131.0(4) no . . . . N8 P85 N91A C56A -105.2(6) no . . . . N8 P85 N91A C63A 58.7(5) no . . . . N91A P85 N8 P87 119.9(3) no . . . . N8 P85 N91B C56B -114.9(6) no . . . . N8 P85 N91B C63B 53.7(7) no . . . . N91B P85 N8 P87 133.7(3) no . . . . N3 P86 N5 C23 -118.84(19) no . . . . N3 P86 N5 C37 52.9(2) no . . . . N5 P86 N3 P87 124.48(16) no . . . . N3 P86 N7 P85 5.1(2) no . . . . N7 P86 N3 P87 -1.2(2) no . . . . N3 P86 N93 C27 16.0(3) no . . . . N3 P86 N93 C35 -168.68(17) no . . . . N93 P86 N3 P87 -125.86(16) no . . . . N5 P86 N7 P85 -120.69(18) no . . . . N7 P86 N5 C23 11.2(2) no . . . . N7 P86 N5 C37 -177.04(15) no . . . . N5 P86 N93 C27 131.4(2) no . . . . N5 P86 N93 C35 -53.3(2) no . . . . N93 P86 N5 C23 126.83(19) no . . . . N93 P86 N5 C37 -61.42(19) no . . . . N7 P86 N93 C27 -113.1(2) no . . . . N7 P86 N93 C35 62.2(2) no . . . . N93 P86 N7 P85 129.18(18) no . . . . N3 P87 N8 P85 3.6(2) no . . . . N8 P87 N3 P86 -3.0(2) no . . . . N3 P87 N31 C5 -110.45(19) no . . . . N3 P87 N31 C8 55.65(19) no . . . . N31 P87 N3 P86 122.24(15) no . . . . N3 P87 N92 C2 14.8(2) no . . . . N3 P87 N92 C42 -176.66(14) no . . . . N92 P87 N3 P86 -127.90(15) no . . . . N8 P87 N31 C5 19.7(2) no . . . . N8 P87 N31 C8 -174.21(15) no . . . . N31 P87 N8 P85 -122.51(15) no . . . . N8 P87 N92 C2 -114.79(18) no . . . . N8 P87 N92 C42 53.74(18) no . . . . N92 P87 N8 P85 128.39(15) no . . . . N31 P87 N92 C2 130.91(17) no . . . . N31 P87 N92 C42 -60.56(17) no . . . . N92 P87 N31 C5 134.37(18) no . . . . N92 P87 N31 C8 -59.54(18) no . . . . P85 N4 C7 C24 -19.9(4) no . . . . P85 N4 C7 C26 161.26(16) no . . . . P85 N4 C25 C30 -162.09(15) no . . . . P85 N4 C25 C48 16.5(4) no . . . . C7 N4 C25 C30 -1.3(3) no . . . . C7 N4 C25 C48 177.4(2) no . . . . C25 N4 C7 C24 -179.5(2) no . . . . C25 N4 C7 C26 1.6(3) no . . . . P86 N5 C23 C17 -10.2(4) no . . . . P86 N5 C23 C44 172.10(16) no . . . . P86 N5 C37 C53 7.6(4) no . . . . P86 N5 C37 C59 -172.11(15) no . . . . C23 N5 C37 C53 -178.9(2) no . . . . C23 N5 C37 C59 1.4(3) no . . . . C37 N5 C23 C17 177.0(2) no . . . . C37 N5 C23 C44 -0.7(3) no . . . . P87 N31 C5 C21 167.56(16) no . . . . P87 N31 C5 C39 -15.2(4) no . . . . P87 N31 C8 C9 -169.06(15) no . . . . P87 N31 C8 C18 9.9(4) no . . . . C5 N31 C8 C9 -0.2(3) no . . . . C5 N31 C8 C18 178.7(2) no . . . . C8 N31 C5 C21 -0.2(2) no . . . . C8 N31 C5 C39 177.0(2) no . . . . P85 N91A C56A C74A 167.2(5) no . . . . P85 N91A C56A C78A -14.3(10) no . . . . P85 N91A C63A C68A -169.2(4) no . . . . P85 N91A C63A C77A 9.1(9) no . . . . C56A N91A C63A C68A -2.0(7) no . . . . C56A N91A C63A C77A 176.3(5) no . . . . C63A N91A C56A C74A 2.2(6) no . . . . C63A N91A C56A C78A -179.3(5) no . . . . P85 N91B C56B C74B 170.3(5) no . . . . P85 N91B C56B C78B -10.9(12) no . . . . P85 N91B C63B C68B -170.0(6) no . . . . P85 N91B C63B C77B 9.6(13) no . . . . C56B N91B C63B C68B 0.1(9) no . . . . C56B N91B C63B C77B 179.7(7) no . . . . C63B N91B C56B C74B -0.1(8) no . . . . C63B N91B C56B C78B 178.7(7) no . . . . P87 N92 C2 C14 -13.7(4) no . . . . P87 N92 C2 C51 170.23(15) no . . . . P87 N92 C42 C11 8.8(3) no . . . . P87 N92 C42 C55 -170.56(13) no . . . . C2 N92 C42 C11 179.6(2) no . . . . C2 N92 C42 C55 0.2(2) no . . . . C42 N92 C2 C14 176.6(2) no . . . . C42 N92 C2 C51 0.5(2) no . . . . P86 N93 C27 C29 177.20(18) no . . . . P86 N93 C27 C62 -4.1(4) no . . . . P86 N93 C35 C34 -178.19(16) no . . . . P86 N93 C35 C50 0.9(4) no . . . . C27 N93 C35 C34 -2.0(3) no . . . . C27 N93 C35 C50 177.0(2) no . . . . C35 N93 C27 C29 1.3(3) no . . . . C35 N93 C27 C62 -180.0(2) no . . . . N92 C2 C14 C20 -176.5(2) no . . . . N92 C2 C51 C54 178.2(2) no . . . . N92 C2 C51 C55 -1.0(3) no . . . . C14 C2 C51 C54 1.7(4) no . . . . C14 C2 C51 C55 -177.5(2) no . . . . C51 C2 C14 C20 -0.9(4) no . . . . N31 C5 C21 C9 0.5(2) no . . . . N31 C5 C21 C70 179.15(18) no . . . . N31 C5 C39 C6 -178.4(2) no . . . . C21 C5 C39 C6 -1.5(3) no . . . . C39 C5 C21 C9 -177.00(19) no . . . . C39 C5 C21 C70 1.7(3) no . . . . C19 C6 C39 C5 0.2(4) no . . . . C39 C6 C19 C70 0.8(4) no . . . . N4 C7 C24 C40 -179.8(2) no . . . . N4 C7 C26 C30 -1.4(3) no . . . . N4 C7 C26 C47 179.11(19) no . . . . C24 C7 C26 C30 179.6(2) no . . . . C24 C7 C26 C47 0.1(4) no . . . . C26 C7 C24 C40 -1.1(3) no . . . . N31 C8 C9 C15 179.91(19) no . . . . N31 C8 C9 C21 0.5(3) no . . . . N31 C8 C18 C22 -180.0(2) no . . . . C9 C8 C18 C22 -1.1(4) no . . . . C18 C8 C9 C15 0.9(4) no . . . . C18 C8 C9 C21 -178.5(2) no . . . . C8 C9 C15 C13 0.0(4) no . . . . C8 C9 C21 C5 -0.6(3) no . . . . C8 C9 C21 C70 -179.0(2) no . . . . C15 C9 C21 C5 -179.9(3) no . . . . C15 C9 C21 C70 1.7(5) no . . . . C21 C9 C15 C13 179.2(2) no . . . . C36 C11 C42 N92 179.4(2) no . . . . C36 C11 C42 C55 -1.3(4) no . . . . C42 C11 C36 C73 1.0(4) no . . . . C40 C12 C47 C26 -0.8(4) no . . . . C47 C12 C40 C24 -0.1(4) no . . . . C15 C13 C22 C18 0.3(4) no . . . . C22 C13 C15 C9 -0.6(4) no . . . . C2 C14 C20 C41 -0.3(4) no . . . . C23 C17 C33 C43 -0.0(4) no . . . . C33 C17 C23 N5 -177.6(2) no . . . . C33 C17 C23 C44 -0.2(4) no . . . . C8 C18 C22 C13 0.6(4) no . . . . C6 C19 C70 C21 -0.7(4) no . . . . C14 C20 C41 C54 0.7(4) no . . . . C5 C21 C70 C19 -0.5(3) no . . . . C9 C21 C70 C19 177.7(2) no . . . . N5 C23 C44 C52 178.4(2) no . . . . N5 C23 C44 C59 -0.2(3) no . . . . C17 C23 C44 C52 0.5(4) no . . . . C17 C23 C44 C59 -178.1(2) no . . . . C7 C24 C40 C12 1.0(4) no . . . . N4 C25 C30 C26 0.4(3) no . . . . N4 C25 C30 C28 177.8(2) no . . . . N4 C25 C48 C49 -178.0(2) no . . . . C30 C25 C48 C49 0.5(4) no . . . . C48 C25 C30 C26 -178.3(2) no . . . . C48 C25 C30 C28 -0.9(4) no . . . . C7 C26 C30 C25 0.6(3) no . . . . C7 C26 C30 C28 -176.4(3) no . . . . C7 C26 C47 C12 0.8(4) no . . . . C30 C26 C47 C12 -178.5(3) no . . . . C47 C26 C30 C25 180.0(3) no . . . . C47 C26 C30 C28 3.0(5) no . . . . N93 C27 C29 C34 -0.2(3) no . . . . N93 C27 C29 C66 178.6(2) no . . . . N93 C27 C62 C38 -179.8(2) no . . . . C29 C27 C62 C38 -1.3(4) no . . . . C62 C27 C29 C34 -179.0(2) no . . . . C62 C27 C29 C66 -0.3(4) no . . . . C30 C28 C65 C49 -0.1(5) no . . . . C65 C28 C30 C25 0.7(5) no . . . . C65 C28 C30 C26 177.3(3) no . . . . C27 C29 C34 C35 -1.1(3) no . . . . C27 C29 C34 C67 178.5(3) no . . . . C27 C29 C66 C58 1.6(5) no . . . . C34 C29 C66 C58 180.0(3) no . . . . C66 C29 C34 C35 -179.6(3) no . . . . C66 C29 C34 C67 0.0(6) no . . . . C45 C32 C50 C35 0.2(4) no . . . . C50 C32 C45 C67 1.2(5) no . . . . C17 C33 C43 C52 0.0(4) no . . . . C29 C34 C35 N93 1.9(3) no . . . . C29 C34 C35 C50 -177.2(2) no . . . . C29 C34 C67 C45 178.8(3) no . . . . C35 C34 C67 C45 -1.6(5) no . . . . C67 C34 C35 N93 -177.8(3) no . . . . C67 C34 C35 C50 3.1(4) no . . . . N93 C35 C50 C32 178.7(2) no . . . . C34 C35 C50 C32 -2.4(4) no . . . . C11 C36 C73 C60 0.1(6) no . . . . N5 C37 C53 C57 -179.3(2) no . . . . N5 C37 C59 C44 -1.5(3) no . . . . N5 C37 C59 C76 178.2(2) no . . . . C53 C37 C59 C44 178.7(2) no . . . . C53 C37 C59 C76 -1.6(4) no . . . . C59 C37 C53 C57 0.4(4) no . . . . C58 C38 C62 C27 1.6(5) no . . . . C62 C38 C58 C66 -0.3(5) no . . . . C20 C41 C54 C51 0.1(5) no . . . . N92 C42 C55 C51 -0.8(3) no . . . . N92 C42 C55 C60 179.9(2) no . . . . C11 C42 C55 C51 179.8(2) no . . . . C11 C42 C55 C60 0.5(4) no . . . . C33 C43 C52 C44 0.3(4) no . . . . C23 C44 C52 C43 -0.5(4) no . . . . C23 C44 C59 C37 1.1(3) no . . . . C23 C44 C59 C76 -178.6(3) no . . . . C52 C44 C59 C37 -177.3(3) no . . . . C52 C44 C59 C76 3.1(6) no . . . . C59 C44 C52 C43 177.7(3) no . . . . C32 C45 C67 C34 -0.5(5) no . . . . C25 C48 C49 C65 0.1(5) no . . . . C48 C49 C65 C28 -0.3(5) no . . . . C2 C51 C54 C41 -1.3(5) no . . . . C2 C51 C55 C42 1.1(3) no . . . . C2 C51 C55 C60 -179.7(3) no . . . . C54 C51 C55 C42 -177.9(3) no . . . . C54 C51 C55 C60 1.3(7) no . . . . C55 C51 C54 C41 177.7(3) no . . . . C37 C53 C57 C72 0.6(4) no . . . . C42 C55 C60 C73 0.7(5) no . . . . C51 C55 C60 C73 -178.3(3) no . . . . N91A C56A C74A C61A 178.7(4) no . . . . N91A C56A C74A C68A -1.4(6) no . . . . N91A C56A C78A C80A -179.3(5) no . . . . C74A C56A C78A C80A -1.0(8) no . . . . C78A C56A C74A C61A 0.1(8) no . . . . C78A C56A C74A C68A 179.9(4) no . . . . N91B C56B C74B C61B 178.1(6) no . . . . N91B C56B C74B C68B 0.0(8) no . . . . N91B C56B C78B C80B -177.6(7) no . . . . C74B C56B C78B C80B 1.0(10) no . . . . C78B C56B C74B C61B -0.8(10) no . . . . C78B C56B C74B C68B -178.9(6) no . . . . C53 C57 C72 C76 -0.5(6) no . . . . C38 C58 C66 C29 -1.3(5) no . . . . C37 C59 C76 C72 1.7(5) no . . . . C44 C59 C76 C72 -178.7(3) no . . . . C55 C60 C73 C36 -1.0(6) no . . . . C74A C61A C79A C80A -0.2(9) no . . . . C79A C61A C74A C56A 0.5(9) no . . . . C79A C61A C74A C68A -179.2(5) no . . . . C74B C61B C79B C80B 1.2(13) no . . . . C79B C61B C74B C56B -0.3(10) no . . . . C79B C61B C74B C68B 177.4(7) no . . . . N91A C63A C68A C74A 1.1(6) no . . . . N91A C63A C68A C81A -179.6(5) no . . . . N91A C63A C77A C64A 179.7(6) no . . . . C68A C63A C77A C64A -2.2(9) no . . . . C77A C63A C68A C74A -177.3(5) no . . . . C77A C63A C68A C81A 1.9(8) no . . . . N91B C63B C68B C74B -0.1(8) no . . . . N91B C63B C68B C81B -178.3(6) no . . . . N91B C63B C77B C64B 178.7(8) no . . . . C68B C63B C77B C64B -1.7(12) no . . . . C77B C63B C68B C74B -179.7(7) no . . . . C77B C63B C68B C81B 2.0(11) no . . . . C71A C64A C77A C63A 2.0(10) no . . . . C77A C64A C71A C81A -1.6(12) no . . . . C71B C64B C77B C63B 1.4(12) no . . . . C77B C64B C71B C81B -1.4(12) no . . . . C63A C68A C74A C56A 0.2(6) no . . . . C63A C68A C74A C61A -180.0(4) no . . . . C63A C68A C81A C71A -1.4(8) no . . . . C74A C68A C81A C71A 177.7(5) no . . . . C81A C68A C74A C56A -178.9(6) no . . . . C81A C68A C74A C61A 0.9(10) no . . . . C63B C68B C74B C56B 0.0(7) no . . . . C63B C68B C74B C61B -177.8(7) no . . . . C63B C68B C81B C71B -1.9(13) no . . . . C74B C68B C81B C71B -179.6(7) no . . . . C81B C68B C74B C56B 177.9(9) no . . . . C81B C68B C74B C61B 0.1(14) no . . . . C64A C71A C81A C68A 1.2(11) no . . . . C64B C71B C81B C68B 1.6(14) no . . . . C57 C72 C76 C59 -0.7(6) no . . . . C56A C78A C80A C79A 1.4(8) no . . . . C56B C78B C80B C79B -0.1(10) no . . . . C61A C79A C80A C78A -0.8(8) no . . . . C61B C79B C80B C78B -1.1(14) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P85 N3 3.160(2) no . . P85 C24 3.365(2) no . . P85 C48 3.240(3) no . . P85 C77A 3.098(7) no . . P85 C77B 3.402(9) no . . P85 C78A 3.414(6) no . . P85 C78B 3.374(8) no . . P86 N8 3.169(2) no . . P86 C17 3.423(3) no . . P86 C50 3.245(3) no . . P86 C53 3.222(3) no . . P86 C62 3.394(4) no . . P87 N7 3.169(2) no . . P87 C11 3.210(3) no . . P87 C14 3.413(2) no . . P87 C18 3.229(3) no . . P87 C39 3.410(3) no . . N3 C2 3.148(3) no . . N3 C8 3.248(3) no . . N3 C14 3.060(3) no . . N3 C18 3.374(3) no . . N3 C27 3.123(3) no . . N3 C37 3.218(4) no . . N3 C53 3.292(4) no . . N3 C62 3.031(4) no . . N4 C17 3.576(4) no . . N4 C63A 3.075(6) no . . N4 C63B 3.147(9) no . . N4 C77A 3.030(7) no . . N4 C77B 3.199(9) no . . N5 C35 3.075(4) no . . N5 C50 3.112(4) no . . N7 C17 3.071(4) no . . N7 C23 3.167(4) no . . N7 C25 3.237(4) no . . N7 C35 3.301(3) no . . N7 C48 3.433(4) no . . N7 C50 3.432(4) no . . N7 C56A 2.984(6) no . . N7 C56B 3.375(7) no . . N7 C78A 2.938(6) no . . N7 C78B 3.259(8) no . . N8 C5 3.149(3) no . . N8 C7 3.148(3) no . . N8 C11 3.287(3) no . . N8 C24 3.044(3) no . . N8 C39 3.055(3) no . . N8 C42 3.195(3) no . . N8 C63A 3.231(6) no . . N8 C63B 3.247(8) no . . N8 C77A 3.317(7) no . . N8 C77B 3.417(9) no . . N31 C11 3.131(4) no . . N31 C42 3.113(3) no . . N31 C62 3.551(4) no . . N91A C25 3.095(7) no . . N91A C39 3.595(7) no . . N91A C48 3.013(7) no . . N91B C25 3.132(9) no . . N91B C39 3.449(10) no . . N91B C48 3.157(10) no . . N92 C8 3.119(3) no . . N92 C18 3.128(4) no . . N92 C24 3.472(3) no . . N92 C54 3.595(4) no . . N92 C60 3.598(4) no . . N93 C37 3.144(4) no . . N93 C53 3.176(4) no . . N93 C67 3.588(4) no . . N93 C78A 3.465(6) no . . C2 C18 3.576(4) no . . C2 C41 2.759(4) no . . C5 C19 2.766(4) no . . C6 C21 2.758(4) no . . C7 C12 2.762(4) no . . C8 C13 2.759(4) no . . C8 C62 3.467(4) no . . C9 C22 2.772(4) no . . C11 C60 2.802(5) no . . C14 C37 3.569(4) no . . C14 C54 2.799(4) no . . C15 C18 2.827(4) no . . C15 C70 3.320(4) no . . C17 C25 3.458(4) no . . C17 C52 2.823(5) no . . C20 C51 2.769(4) no . . C23 C43 2.761(4) no . . C23 C50 3.515(4) no . . C24 C42 3.567(4) no . . C24 C47 2.821(4) no . . C25 C63A 3.526(6) no . . C25 C65 2.762(4) no . . C26 C40 2.768(4) no . . C27 C58 2.754(4) no . . C28 C47 3.330(5) no . . C28 C48 2.829(5) no . . C29 C38 2.761(4) no . . C30 C49 2.765(4) no . . C32 C34 2.764(4) no . . C33 C44 2.761(4) no . . C34 C62 3.597(4) no . . C35 C37 3.581(4) no . . C35 C45 2.745(4) no . . C35 C78A 3.563(6) no . . C36 C55 2.774(4) no . . C37 C72 2.755(5) no . . C39 C63A 3.560(6) no . . C39 C63B 3.559(9) no . . C39 C70 2.826(4) no . . C42 C73 2.746(4) no . . C48 C63A 3.521(7) no . . C50 C67 2.786(5) no . . C52 C76 3.321(6) no . . C53 C76 2.830(6) no . . C54 C60 3.358(5) no . . C56A C79A 2.743(8) no . . C56B C79B 2.724(13) no . . C57 C59 2.754(5) no . . C61A C78A 2.837(10) no . . C61A C81A 3.305(11) no . . C61B C78B 2.816(11) no . . C61B C81B 3.286(15) no . . C62 C66 2.782(5) no . . C63A C71A 2.738(11) no . . C63B C71B 2.747(13) no . . C64A C68A 2.787(10) no . . C64B C68B 2.767(12) no . . C66 C67 3.340(6) no . . C74A C80A 2.749(9) no . . C74B C80B 2.750(13) no . . C77A C81A 2.839(8) no . . C77B C81B 2.845(14) no . . Cl8A C29 3.533(11) no . . Cl8A C66 3.373(10) no . . Cl8B C29 3.416(11) no . . Cl8B C66 3.285(11) no . . Cl8C Cl8C 3.489(10) no . 3_656 Cl8C C64A 3.421(10) no . 2_545 Cl8C C71A 3.392(12) no . 2_545 Cl8D Cl8D 3.446(8) no . 3_656 Cl8D C81B 3.583(13) no . 2_545 Cl9A C58 3.560(10) no . 3_556 Cl9A C65 3.438(10) no . 2_545 Cl9B C28 3.509(13) no . 4_455 Cl9B C65 3.537(14) no . 2_545 C6 C43 3.431(4) no . 1_455 C6 C47 3.560(4) no . 1_455 C12 C19 3.374(4) no . 1_655 C13 C49 3.478(5) no . 4_455 C19 C12 3.374(4) no . 1_455 C19 C33 3.544(4) no . 1_455 C19 C43 3.340(4) no . 1_455 C19 C47 3.593(4) no . 1_455 C19 C52 3.506(4) no . 1_455 C20 C79A 3.421(7) no . 4_555 C20 C80A 3.365(6) no . 4_555 C20 C80B 3.500(8) no . 4_555 C28 Cl9B 3.509(13) no . 4_554 C29 Cl8A 3.533(11) no . . C29 Cl8B 3.416(11) no . . C33 C19 3.544(4) no . 1_655 C36 C36 3.580(5) no . 3_566 C40 C67 3.457(4) no . 2_555 C41 C80A 3.429(7) no . 4_555 C43 C6 3.431(4) no . 1_655 C43 C19 3.340(4) no . 1_655 C43 C79A 3.522(6) no . 1_655 C47 C6 3.560(4) no . 1_655 C47 C19 3.593(4) no . 1_655 C49 C13 3.478(5) no . 4_554 C49 C69 3.537(5) no . 2_555 C52 C19 3.506(4) no . 1_655 C52 C70 3.556(4) no . 1_655 C54 C60 3.587(5) no . 3_666 C57 C61B 3.501(8) no . 4_555 C58 Cl9A 3.560(10) no . 3_556 C60 C54 3.587(5) no . 3_666 C61B C57 3.501(8) no . 4_454 C64A Cl8C 3.421(10) no . 2_555 C65 Cl9A 3.438(10) no . 2_555 C65 Cl9B 3.537(14) no . 2_555 C65 C69 3.533(5) no . 2_555 C66 Cl8A 3.373(10) no . . C66 Cl8B 3.285(11) no . . C67 C40 3.457(4) no . 2_545 C69 C49 3.537(5) no . 2_545 C69 C65 3.533(5) no . 2_545 C70 C52 3.556(4) no . 1_455 C71A Cl8C 3.392(12) no . 2_555 C79A C20 3.421(7) no . 4_454 C79A C43 3.522(6) no . 1_455 C80A C20 3.365(6) no . 4_454 C80A C41 3.429(7) no . 4_454 C80B C20 3.500(8) no . 4_454 C81B Cl8D 3.583(13) no . 2_555 P85 H17 3.1983 no . . P85 H24 3.1345 no . . P85 H39 3.1193 no . . P85 H48 2.9837 no . . P85 H77 2.8295 no . . P85 H77B 3.1378 no . . P85 H78 3.2045 no . . P85 H78B 3.0891 no . . P86 H14 3.2649 no . . P86 H17 3.1962 no . . P86 H50 2.9736 no . . P86 H53 2.9503 no . . P86 H62 3.1506 no . . P86 H78 3.0090 no . . P86 H78B 3.5084 no . . P87 H11 2.9354 no . . P87 H14 3.1816 no . . P87 H18 2.9553 no . . P87 H24 3.0318 no . . P87 H39 3.1846 no . . P87 H62 3.0752 no . . N3 H14 2.4268 no . . N3 H18 2.9571 no . . N3 H53 2.8520 no . . N3 H62 2.3951 no . . N4 H17 2.8140 no . . N4 H24 2.7963 no . . N4 H48 2.7876 no . . N4 H77 2.4979 no . . N4 H77B 2.7049 no . . N5 H14 2.9639 no . . N5 H17 2.8135 no . . N5 H50 2.6421 no . . N5 H53 2.7975 no . . N7 H17 2.4401 no . . N7 H48 3.1103 no . . N7 H50 2.9650 no . . N7 H78 2.3329 no . . N7 H78B 2.5790 no . . N8 H11 2.8531 no . . N8 H24 2.4068 no . . N8 H39 2.4250 no . . N8 H77 2.8922 no . . N8 H77B 3.0186 no . . N31 H11 2.6221 no . . N31 H18 2.7888 no . . N31 H39 2.8094 no . . N31 H62 2.6921 no . . N91A H39 2.8218 no . . N91A H48 2.4018 no . . N91A H77 2.7901 no . . N91A H78 2.7909 no . . N91B H39 2.6132 no . . N91B H48 2.6252 no . . N91B H77B 2.8090 no . . N91B H78B 2.7924 no . . N92 H11 2.7966 no . . N92 H14 2.8001 no . . N92 H18 2.6021 no . . N92 H24 2.6362 no . . N93 H50 2.7906 no . . N93 H53 2.6745 no . . N93 H62 2.7953 no . . N93 H78 2.6236 no . . N93 H78B 3.3101 no . . C2 H18 2.7748 no . . C2 H20 3.2152 no . . C2 H24 3.1504 no . . C2 H54 3.2465 no . . C5 H6 3.2141 no . . C5 H11 2.8413 no . . C5 H62 3.2775 no . . C5 H70 3.2679 no . . C6 H70 3.2495 no . . C7 H17 3.2883 no . . C7 H40 3.2155 no . . C7 H47 3.2629 no . . C7 H77 2.9916 no . . C7 H77B 2.9578 no . . C8 H11 3.5143 no . . C8 H15 3.2692 no . . C8 H22 3.2199 no . . C8 H62 2.6087 no . . C9 H13 3.2353 no . . C9 H18 3.2770 no . . C9 H38 3.2754 no . . C9 H62 3.1694 no . . C9 H70 2.8487 no . . C11 H24 3.2033 no . . C11 H73 3.2398 no . . C12 H24 3.2681 no . . C13 H18 3.2641 no . . C14 H18 2.9831 no . . C14 H41 3.2505 no . . C15 H22 3.2531 no . . C15 H38 3.3566 no . . C15 H70 3.1745 no . . C17 H43 3.2620 no . . C17 H50 2.9407 no . . C18 H13 3.2546 no . . C18 H62 3.0000 no . . C19 H39 3.2674 no . . C20 H54 3.2384 no . . C21 H15 2.8549 no . . C21 H19 3.2322 no . . C21 H39 3.2853 no . . C21 H62 3.5335 no . . C22 H15 3.2617 no . . C23 H33 3.2201 no . . C23 H50 2.7623 no . . C23 H52 3.2573 no . . C24 H12 3.2584 no . . C24 H77 3.4077 no . . C24 H77B 3.2170 no . . C25 H17 2.6329 no . . C25 H28 3.2676 no . . C25 H49 3.2194 no . . C25 H77 3.3102 no . . C25 H77B 3.5706 no . . C26 H12 3.2325 no . . C26 H17 3.4453 no . . C26 H24 3.2835 no . . C26 H28 2.8560 no . . C27 H38 3.2174 no . . C27 H53 2.8505 no . . C27 H66 3.2447 no . . C27 H78 3.2526 no . . C28 H33 3.1477 no . . C28 H47 3.1854 no . . C28 H49 3.2462 no . . C29 H58 3.2345 no . . C29 H62 3.2497 no . . C29 H67 2.8470 no . . C30 H17 3.0617 no . . C30 H33 3.2164 no . . C30 H47 2.8538 no . . C30 H48 3.2760 no . . C30 H65 3.2325 no . . C32 H67 3.2268 no . . C33 H52 3.2432 no . . C34 H45 3.2293 no . . C34 H50 3.2601 no . . C34 H66 2.8557 no . . C34 H78 3.3635 no . . C34 H80 3.5633 no . . C35 H32 3.2148 no . . C35 H53 3.4790 no . . C35 H67 3.2354 no . . C35 H78 2.6963 no . . C35 H78B 3.4465 no . . C36 H60 3.2338 no . . C37 H14 2.7280 no . . C37 H50 3.5223 no . . C37 H57 3.2177 no . . C37 H76 3.2561 no . . C38 H66 3.2226 no . . C39 H11 3.0462 no . . C39 H19 3.2565 no . . C40 H47 3.2515 no . . C41 H14 3.2580 no . . C42 H18 3.4741 no . . C42 H24 2.6935 no . . C42 H36 3.2183 no . . C42 H60 3.2435 no . . C43 H17 3.2703 no . . C44 H17 3.2815 no . . C44 H43 3.2310 no . . C44 H76 2.8578 no . . C45 H50 3.2446 no . . C47 H28 3.1890 no . . C47 H40 3.2424 no . . C48 H17 3.0411 no . . C48 H65 3.2650 no . . C49 H28 3.2568 no . . C50 H45 3.2376 no . . C50 H78 3.0825 no . . C51 H14 3.2720 no . . C51 H24 3.4745 no . . C51 H40 3.4290 no . . C51 H41 3.2390 no . . C51 H60 2.8716 no . . C52 H33 3.2353 no . . C52 H76 3.1783 no . . C53 H14 2.8646 no . . C53 H72 3.2518 no . . C54 H20 3.2317 no . . C54 H60 3.2250 no . . C55 H11 3.2793 no . . C55 H24 3.2139 no . . C55 H40 3.3528 no . . C55 H54 2.8524 no . . C55 H73 3.2365 no . . C56A H39 3.3921 no . . C56A H48 2.7494 no . . C56A H61 3.2822 no . . C56A H80 3.1966 no . . C56B H39 3.1060 no . . C56B H48 2.8066 no . . C56B H61B 3.2794 no . . C56B H80B 3.1896 no . . C57 H14 3.5877 no . . C57 H76 3.2553 no . . C58 H62 3.2414 no . . C59 H14 3.3902 no . . C59 H52 2.8525 no . . C59 H53 3.2750 no . . C59 H72 3.2322 no . . C60 H36 3.2293 no . . C60 H54 3.2154 no . . C61A H80 3.2723 no . . C61A H81 3.1669 no . . C61B H80B 3.2721 no . . C61B H81B 3.1386 no . . C62 H53 3.1454 no . . C62 H58 3.2369 no . . C63A H39 2.7141 no . . C63A H48 3.0472 no . . C63A H64 3.1915 no . . C63A H81 3.2596 no . . C63B H39 2.6903 no . . C63B H48 3.4903 no . . C63B H64B 3.1906 no . . C63B H81B 3.2678 no . . C64A H81 3.2527 no . . C64B H81B 3.2650 no . . C65 H33 3.5895 no . . C65 H48 3.2750 no . . C66 H38 3.2178 no . . C66 H67 3.1941 no . . C67 H32 3.2220 no . . C67 H66 3.1987 no . . C68A H6 3.4323 no . . C68A H39 3.2672 no . . C68A H48 3.5919 no . . C68A H61 2.8158 no . . C68A H71 3.2360 no . . C68A H77 3.3168 no . . C68B H6 3.2998 no . . C68B H39 3.1927 no . . C68B H61B 2.8323 no . . C68B H71B 3.2235 no . . C68B H77B 3.3065 no . . C70 H6 3.2377 no . . C70 H15 3.1796 no . . C71A H77 3.2869 no . . C71B H77B 3.2846 no . . C72 H53 3.2635 no . . C73 H11 3.2481 no . . C74A H48 3.4329 no . . C74A H78 3.2495 no . . C74A H79 3.2188 no . . C74A H81 2.8800 no . . C74B H6 3.4110 no . . C74B H39 3.4161 no . . C74B H78B 3.2441 no . . C74B H79B 3.2082 no . . C74B H81B 2.8549 no . . C76 H52 3.1703 no . . C76 H57 3.2441 no . . C77A H39 3.0518 no . . C77A H71 3.2710 no . . C77B H39 3.2389 no . . C77B H71B 3.2689 no . . C78A H48 3.2843 no . . C78A H79 3.2456 no . . C78B H48 3.0611 no . . C78B H79B 3.2029 no . . C79A H78 3.2524 no . . C79B H78B 3.2109 no . . C80A H61 3.2805 no . . C80B H61B 3.2783 no . . C81A H6 3.5679 no . . C81A H61 3.1594 no . . C81A H64 3.2422 no . . C81B H61B 3.1459 no . . C81B H64B 3.2519 no . . H6 H19 2.3056 no . . H6 H39 2.3098 no . . H11 H24 3.4070 no . . H11 H36 2.3218 no . . H11 H39 2.9393 no . . H12 H40 2.3108 no . . H12 H47 2.3160 no . . H13 H15 2.3247 no . . H13 H22 2.3060 no . . H14 H18 2.9228 no . . H14 H20 2.3126 no . . H14 H53 3.0056 no . . H15 H70 2.7794 no . . H17 H33 2.3343 no . . H17 H48 3.3421 no . . H17 H50 2.8840 no . . H18 H22 2.3257 no . . H18 H62 3.2048 no . . H19 H70 2.3187 no . . H20 H41 2.3115 no . . H24 H40 2.3194 no . . H24 H77 3.3145 no . . H24 H77B 3.1273 no . . H28 H33 3.3254 no . . H28 H47 2.7913 no . . H28 H65 2.3170 no . . H32 H45 2.3026 no . . H32 H50 2.3156 no . . H33 H43 2.2955 no . . H36 H73 2.2919 no . . H38 H58 2.2985 no . . H38 H62 2.3161 no . . H39 H77 3.2440 no . . H39 H77B 3.4586 no . . H41 H54 2.3088 no . . H43 H52 2.3198 no . . H45 H67 2.2962 no . . H48 H49 2.3313 no . . H48 H78 3.3713 no . . H48 H78B 3.0138 no . . H49 H65 2.3105 no . . H50 H78 3.1771 no . . H52 H76 2.7744 no . . H53 H57 2.3196 no . . H53 H62 3.1217 no . . H54 H60 2.8302 no . . H57 H72 2.2944 no . . H58 H66 2.2965 no . . H60 H73 2.3072 no . . H61 H79 2.3631 no . . H61 H81 2.7656 no . . H61B H79B 2.3596 no . . H61B H81B 2.7414 no . . H64 H71 2.3151 no . . H64 H77 2.3333 no . . H64B H71B 2.3190 no . . H64B H77B 2.3185 no . . H66 H67 2.8003 no . . H71 H81 2.2999 no . . H71B H81B 2.3188 no . . H72 H76 2.3323 no . . H78 H80 2.3362 no . . H78B H80B 2.3028 no . . H79 H80 2.2866 no . . H79B H80B 2.2744 no . . Cl8A H53 3.5059 no . . Cl8A H57 3.3656 no . . Cl8A H65 3.2170 no . 4_455 Cl8A H66 3.5626 no . . Cl8B H57 3.5955 no . . Cl8B H66 3.3825 no . . Cl8C H57 3.3978 no . . Cl8C H72 3.0216 no . 3_656 Cl8C H81 3.4880 no . 4_555 Cl8D H57 3.3567 no . . Cl8D H72 3.0723 no . 3_656 Cl8D H81B 3.4673 no . 4_555 Cl9A H28 2.9807 no . 4_455 Cl9A H58 2.8779 no . 3_556 Cl9A H65 3.3531 no . 2_545 Cl9A H71 3.2894 no . 4_555 Cl9A H81 3.1962 no . 4_555 Cl9B H28 2.8328 no . 4_455 Cl9B H58 3.2188 no . 3_556 Cl9B H65 3.4880 no . 2_545 Cl9B H81B 2.9421 no . 4_555 C5 H73 3.5444 no . 3_566 C6 H12 3.5412 no . 1_455 C6 H43 3.3220 no . 1_455 C6 H47 3.4869 no . 1_455 C7 H19 3.4186 no . 1_655 C7 H67 3.1663 no . 2_555 C9 H73 3.2643 no . 3_566 C11 H36 3.5217 no . 3_566 C11 H45 3.2714 no . 2_555 C12 H6 3.2838 no . 1_655 C12 H19 2.8772 no . 1_655 C12 H60 3.3016 no . 3_666 C12 H66 3.3609 no . 2_555 C12 H67 2.7944 no . 2_555 C13 H32 3.1459 no . 4_455 C13 H49 3.2669 no . 4_455 C13 H50 3.3452 no . 4_455 C14 H70 3.3336 no . 1_655 C14 H79 3.2361 no . 4_555 C14 H80B 3.5275 no . 4_555 C15 H32 3.3179 no . 4_455 C15 H41 3.3758 no . 1_455 C15 H49 3.3817 no . 4_455 C17 H13 3.2021 no . 4_554 C17 H19 3.3530 no . 1_655 C17 H22 3.5959 no . 4_554 C18 H79 3.1434 no . 4_555 C18 H79B 3.2439 no . 4_555 C19 H12 3.5115 no . 1_455 C19 H43 3.5901 no . 1_455 C19 H73 3.5509 no . 3_566 C20 H15 3.2385 no . 1_655 C20 H70 2.7521 no . 1_655 C20 H79 3.2866 no . 4_555 C20 H80 3.2014 no . 4_555 C20 H80B 2.9769 no . 4_555 C21 H73 2.9162 no . 3_566 C22 H33 3.4797 no . 4_455 C22 H79 3.1195 no . 4_555 C22 H79B 3.1029 no . 4_555 C23 H19 3.5711 no . 1_655 C24 H19 3.3217 no . 1_655 C24 H45 3.3090 no . 2_555 C24 H67 2.8584 no . 2_555 C25 H69 2.8413 no . 2_555 C26 H19 3.2936 no . 1_655 C26 H66 3.5319 no . 2_555 C26 H67 3.2951 no . 2_555 C28 H61B 3.4015 no . 1_655 C28 H69 2.8925 no . 2_555 C30 H69 2.8843 no . 2_555 C32 H13 3.4926 no . 4_554 C32 H41 3.2200 no . 4_454 C32 H64B 3.1281 no . 2_545 C33 H6 3.5914 no . 1_655 C33 H13 3.5133 no . 4_554 C33 H19 3.2431 no . 1_655 C33 H22 2.9769 no . 4_554 C35 H64B 3.5745 no . 2_545 C36 H36 3.2737 no . 3_566 C36 H45 3.0064 no . 2_555 C38 H49 3.2336 no . 4_455 C38 H52 2.9241 no . 1_455 C38 H65 3.1760 no . 4_455 C38 H76 3.0174 no . 1_455 C40 H19 3.0239 no . 1_655 C40 H45 3.4769 no . 2_555 C40 H54 3.1224 no . 3_666 C40 H60 2.9490 no . 3_666 C40 H67 2.6497 no . 2_555 C41 H15 3.1934 no . 1_655 C41 H70 3.0539 no . 1_655 C41 H80 2.9255 no . 4_555 C41 H80B 3.1932 no . 4_555 C43 H6 3.5473 no . 1_655 C43 H19 3.3933 no . 1_655 C43 H22 3.4799 no . 4_554 C45 H41 3.1779 no . 4_454 C45 H54 3.5035 no . 4_454 C45 H64B 3.1248 no . 2_545 C45 H77B 3.1930 no . 2_545 C47 H6 2.9544 no . 1_655 C47 H19 3.0349 no . 1_655 C47 H66 2.8959 no . 2_555 C47 H67 3.1172 no . 2_555 C48 H13 3.3075 no . 4_554 C48 H69 2.8015 no . 2_555 C49 H13 3.1714 no . 4_554 C49 H38 3.2417 no . 4_554 C49 H69 2.7712 no . 2_555 C50 H13 3.2696 no . 4_554 C50 H64B 3.3734 no . 2_545 C54 H40 3.2584 no . 3_666 C54 H60 3.2213 no . 3_666 C54 H80 3.4585 no . 4_555 C56A H43 3.4230 no . 1_455 C56B H43 3.5483 no . 1_455 C57 H61 3.3617 no . 4_555 C57 H61B 3.4541 no . 4_555 C58 H52 3.1283 no . 1_455 C58 H65 3.4429 no . 4_455 C58 H76 2.9295 no . 1_455 C59 H71B 3.5759 no . 2_545 C60 H12 3.5230 no . 3_666 C60 H40 3.1359 no . 3_666 C60 H54 3.1843 no . 3_666 C61A H22 3.5620 no . 4_454 C61A H33 3.2794 no . 1_455 C61A H43 2.9442 no . 1_455 C61A H57 3.1678 no . 4_454 C61B H33 3.2638 no . 1_455 C61B H43 3.3874 no . 1_455 C61B H57 2.8043 no . 4_454 C62 H52 3.4465 no . 1_455 C65 H38 3.4866 no . 4_554 C65 H69 2.8249 no . 2_555 C66 H47 3.5919 no . 2_545 C67 H64B 3.3829 no . 2_545 C67 H77B 3.2795 no . 2_545 C70 H73 2.9364 no . 3_566 C72 H71 3.5538 no . 2_545 C72 H71B 3.1900 no . 2_545 C73 H45 3.3314 no . 2_555 C73 H54 3.5849 no . 3_666 C74A H43 3.2288 no . 1_455 C74A H57 3.5581 no . 4_454 C74B H57 3.4719 no . 4_454 C76 H38 3.4456 no . 1_655 C76 H49 3.5466 no . 4_555 C76 H58 3.2016 no . 1_655 C76 H71B 3.1015 no . 2_545 C78A H43 3.3562 no . 1_455 C78B H43 3.1954 no . 1_455 C79A H18 3.4619 no . 4_454 C79A H20 3.3807 no . 4_454 C79A H22 3.1723 no . 4_454 C79A H43 2.8072 no . 1_455 C79B H22 3.2143 no . 4_454 C79B H33 3.2830 no . 1_455 C79B H43 2.9805 no . 1_455 C79B H57 3.2372 no . 4_454 C80A H20 3.3110 no . 4_454 C80A H41 3.4304 no . 4_454 C80A H43 3.0222 no . 1_455 C80B H20 3.3020 no . 4_454 C80B H43 2.8838 no . 1_455 C81A H57 3.5399 no . 4_454 H6 C12 3.2838 no . 1_455 H6 C33 3.5914 no . 1_455 H6 C43 3.5473 no . 1_455 H6 C47 2.9544 no . 1_455 H6 H12 3.2799 no . 1_455 H6 H33 3.4639 no . 1_455 H6 H43 3.3921 no . 1_455 H6 H47 2.7207 no . 1_455 H11 H45 3.5641 no . 2_555 H12 C6 3.5412 no . 1_655 H12 C19 3.5115 no . 1_655 H12 C60 3.5230 no . 3_666 H12 H6 3.2799 no . 1_655 H12 H19 3.2451 no . 1_655 H12 H54 3.5680 no . 3_666 H12 H60 2.9607 no . 3_666 H12 H66 3.4747 no . 2_555 H12 H67 3.2417 no . 2_555 H13 C17 3.2021 no . 4_455 H13 C32 3.4926 no . 4_455 H13 C33 3.5133 no . 4_455 H13 C48 3.3075 no . 4_455 H13 C49 3.1714 no . 4_455 H13 C50 3.2696 no . 4_455 H13 H17 2.8893 no . 4_455 H13 H32 3.0819 no . 4_455 H13 H33 3.4234 no . 4_455 H13 H48 3.3800 no . 4_455 H13 H49 3.1451 no . 4_455 H13 H50 2.6555 no . 4_455 H14 H79 3.3928 no . 4_555 H14 H79B 3.5306 no . 4_555 H15 C20 3.2385 no . 1_455 H15 C41 3.1934 no . 1_455 H15 H20 2.7164 no . 1_455 H15 H32 3.3838 no . 4_455 H15 H41 2.6313 no . 1_455 H15 H49 3.3424 no . 4_455 H17 H13 2.8893 no . 4_554 H18 C79A 3.4619 no . 4_555 H18 H79 2.5690 no . 4_555 H18 H79B 2.7957 no . 4_555 H19 C7 3.4186 no . 1_455 H19 C12 2.8772 no . 1_455 H19 C17 3.3530 no . 1_455 H19 C23 3.5711 no . 1_455 H19 C24 3.3217 no . 1_455 H19 C26 3.2936 no . 1_455 H19 C33 3.2431 no . 1_455 H19 C40 3.0239 no . 1_455 H19 C43 3.3933 no . 1_455 H19 C47 3.0349 no . 1_455 H19 H12 3.2451 no . 1_455 H19 H33 3.5858 no . 1_455 H19 H40 3.4568 no . 1_455 H19 H47 3.4874 no . 1_455 H20 C79A 3.3807 no . 4_555 H20 C80A 3.3110 no . 4_555 H20 C80B 3.3020 no . 4_555 H20 H15 2.7164 no . 1_655 H20 H70 2.7267 no . 1_655 H20 H79 3.4641 no . 4_555 H20 H80 3.3626 no . 4_555 H20 H80B 2.9971 no . 4_555 H22 C17 3.5959 no . 4_455 H22 C33 2.9769 no . 4_455 H22 C43 3.4799 no . 4_455 H22 C61A 3.5620 no . 4_555 H22 C79A 3.1723 no . 4_555 H22 C79B 3.2143 no . 4_555 H22 H33 2.7106 no . 4_455 H22 H43 3.5737 no . 4_455 H22 H61 3.2856 no . 4_555 H22 H79 2.4968 no . 4_555 H22 H79B 2.4955 no . 4_555 H24 H45 3.1147 no . 2_555 H24 H67 3.3280 no . 2_555 H28 Cl9A 2.9807 no . 4_554 H28 Cl9B 2.8328 no . 4_554 H28 H61B 2.8142 no . 1_655 H28 H69 3.4711 no . 2_555 H28 H81 2.9165 no . 1_655 H28 H81B 3.1845 no . 1_655 H32 C13 3.1459 no . 4_554 H32 C15 3.3179 no . 4_554 H32 H13 3.0819 no . 4_554 H32 H15 3.3838 no . 4_554 H32 H36 3.1610 no . 2_545 H32 H41 3.3493 no . 4_454 H32 H64B 3.4900 no . 2_545 H33 C22 3.4797 no . 4_554 H33 C61A 3.2794 no . 1_655 H33 C61B 3.2638 no . 1_655 H33 C79B 3.2830 no . 1_655 H33 H6 3.4639 no . 1_655 H33 H13 3.4234 no . 4_554 H33 H19 3.5858 no . 1_655 H33 H22 2.7106 no . 4_554 H33 H61 3.0338 no . 1_655 H33 H61B 3.2023 no . 1_655 H33 H79B 3.2298 no . 1_655 H36 C11 3.5217 no . 3_566 H36 C36 3.2737 no . 3_566 H36 H32 3.1610 no . 2_555 H36 H36 3.2168 no . 3_566 H36 H45 3.1565 no . 2_555 H38 C49 3.2417 no . 4_455 H38 C65 3.4866 no . 4_455 H38 C76 3.4456 no . 1_455 H38 H49 2.4991 no . 4_455 H38 H52 2.9840 no . 1_455 H38 H65 2.9988 no . 4_455 H38 H76 2.5621 no . 1_455 H40 C54 3.2584 no . 3_666 H40 C60 3.1359 no . 3_666 H40 H19 3.4568 no . 1_655 H40 H45 3.4075 no . 2_555 H40 H54 2.3889 no . 3_666 H40 H60 2.2521 no . 3_666 H40 H67 3.0343 no . 2_555 H41 C15 3.3758 no . 1_655 H41 C32 3.2200 no . 4_555 H41 C45 3.1779 no . 4_555 H41 C80A 3.4304 no . 4_555 H41 H15 2.6313 no . 1_655 H41 H32 3.3493 no . 4_555 H41 H45 3.2992 no . 4_555 H41 H70 3.2125 no . 1_655 H41 H73 3.3724 no . 3_666 H41 H80 2.9279 no . 4_555 H41 H80B 3.3576 no . 4_555 H43 C6 3.3220 no . 1_655 H43 C19 3.5901 no . 1_655 H43 C56A 3.4230 no . 1_655 H43 C56B 3.5483 no . 1_655 H43 C61A 2.9442 no . 1_655 H43 C61B 3.3874 no . 1_655 H43 C74A 3.2288 no . 1_655 H43 C78A 3.3562 no . 1_655 H43 C78B 3.1954 no . 1_655 H43 C79A 2.8072 no . 1_655 H43 C79B 2.9805 no . 1_655 H43 C80A 3.0222 no . 1_655 H43 C80B 2.8838 no . 1_655 H43 H6 3.3921 no . 1_655 H43 H22 3.5737 no . 4_554 H43 H61 3.3710 no . 1_655 H43 H79 3.1637 no . 1_655 H43 H79B 3.3272 no . 1_655 H43 H80 3.4697 no . 1_655 H43 H80B 3.1713 no . 1_655 H45 C11 3.2714 no . 2_545 H45 C24 3.3090 no . 2_545 H45 C36 3.0064 no . 2_545 H45 C40 3.4769 no . 2_545 H45 C73 3.3314 no . 2_545 H45 H11 3.5641 no . 2_545 H45 H24 3.1147 no . 2_545 H45 H36 3.1565 no . 2_545 H45 H40 3.4075 no . 2_545 H45 H41 3.2992 no . 4_454 H45 H54 3.2342 no . 4_454 H45 H64B 3.4703 no . 2_545 H45 H77 3.5128 no . 2_545 H45 H77B 3.0300 no . 2_545 H47 C6 3.4869 no . 1_655 H47 C66 3.5919 no . 2_555 H47 H6 2.7207 no . 1_655 H47 H19 3.4874 no . 1_655 H47 H66 2.6760 no . 2_555 H47 H81B 3.3825 no . 1_655 H48 H13 3.3800 no . 4_554 H48 H69 3.3420 no . 2_555 H48 H72 3.4662 no . 4_454 H49 C13 3.2669 no . 4_554 H49 C15 3.3817 no . 4_554 H49 C38 3.2336 no . 4_554 H49 C76 3.5466 no . 4_454 H49 H13 3.1451 no . 4_554 H49 H15 3.3424 no . 4_554 H49 H38 2.4991 no . 4_554 H49 H58 3.3794 no . 4_554 H49 H69 3.2978 no . 2_555 H49 H72 3.2002 no . 4_454 H49 H76 2.9546 no . 4_454 H50 C13 3.3452 no . 4_554 H50 H13 2.6555 no . 4_554 H52 C38 2.9241 no . 1_655 H52 C58 3.1283 no . 1_655 H52 C62 3.4465 no . 1_655 H52 H38 2.9840 no . 1_655 H52 H58 3.3156 no . 1_655 H53 Cl8A 3.5059 no . . H54 C40 3.1224 no . 3_666 H54 C45 3.5035 no . 4_555 H54 C60 3.1843 no . 3_666 H54 C73 3.5849 no . 3_666 H54 H12 3.5680 no . 3_666 H54 H40 2.3889 no . 3_666 H54 H45 3.2342 no . 4_555 H54 H60 3.0172 no . 3_666 H54 H67 3.5167 no . 4_555 H57 Cl8A 3.3656 no . . H57 Cl8B 3.5955 no . . H57 Cl8C 3.3978 no . . H57 Cl8D 3.3567 no . . H57 C61A 3.1678 no . 4_555 H57 C61B 2.8043 no . 4_555 H57 C74A 3.5581 no . 4_555 H57 C74B 3.4719 no . 4_555 H57 C79B 3.2372 no . 4_555 H57 C81A 3.5399 no . 4_555 H57 H61 2.7476 no . 4_555 H57 H61B 2.6265 no . 4_555 H57 H79B 3.3227 no . 4_555 H57 H81 3.1030 no . 4_555 H58 Cl9A 2.8779 no . 3_556 H58 Cl9B 3.2188 no . 3_556 H58 C76 3.2016 no . 1_455 H58 H49 3.3794 no . 4_455 H58 H52 3.3156 no . 1_455 H58 H65 3.4532 no . 4_455 H58 H71 3.5808 no . 2_445 H58 H71B 3.4415 no . 2_445 H58 H76 2.3904 no . 1_455 H60 C12 3.3016 no . 3_666 H60 C40 2.9490 no . 3_666 H60 C54 3.2213 no . 3_666 H60 H12 2.9607 no . 3_666 H60 H40 2.2521 no . 3_666 H60 H54 3.0172 no . 3_666 H61 C57 3.3617 no . 4_454 H61 H22 3.2856 no . 4_454 H61 H33 3.0338 no . 1_455 H61 H43 3.3710 no . 1_455 H61 H57 2.7476 no . 4_454 H61B C28 3.4015 no . 1_455 H61B C57 3.4541 no . 4_454 H61B H28 2.8142 no . 1_455 H61B H33 3.2023 no . 1_455 H61B H57 2.6265 no . 4_454 H61B H65 3.5325 no . 1_455 H64B C32 3.1281 no . 2_555 H64B C35 3.5745 no . 2_555 H64B C45 3.1248 no . 2_555 H64B C50 3.3734 no . 2_555 H64B C67 3.3829 no . 2_555 H64B H32 3.4900 no . 2_555 H64B H45 3.4703 no . 2_555 H65 Cl8A 3.2170 no . 4_554 H65 Cl9A 3.3531 no . 2_555 H65 Cl9B 3.4880 no . 2_555 H65 C38 3.1760 no . 4_554 H65 C58 3.4429 no . 4_554 H65 H38 2.9988 no . 4_554 H65 H58 3.4532 no . 4_554 H65 H61B 3.5325 no . 1_655 H65 H69 3.3761 no . 2_555 H66 Cl8A 3.5626 no . . H66 Cl8B 3.3825 no . . H66 C12 3.3609 no . 2_545 H66 C26 3.5319 no . 2_545 H66 C47 2.8959 no . 2_545 H66 H12 3.4747 no . 2_545 H66 H47 2.6760 no . 2_545 H67 C7 3.1663 no . 2_545 H67 C12 2.7944 no . 2_545 H67 C24 2.8584 no . 2_545 H67 C26 3.2951 no . 2_545 H67 C40 2.6497 no . 2_545 H67 C47 3.1172 no . 2_545 H67 H12 3.2417 no . 2_545 H67 H24 3.3280 no . 2_545 H67 H40 3.0343 no . 2_545 H67 H54 3.5167 no . 4_454 H67 H77B 3.1895 no . 2_545 H69 C25 2.8413 no . 2_545 H69 C28 2.8925 no . 2_545 H69 C30 2.8843 no . 2_545 H69 C48 2.8015 no . 2_545 H69 C49 2.7712 no . 2_545 H69 C65 2.8249 no . 2_545 H69 H28 3.4711 no . 2_545 H69 H48 3.3420 no . 2_545 H69 H49 3.2978 no . 2_545 H69 H65 3.3761 no . 2_545 H70 C14 3.3336 no . 1_455 H70 C20 2.7521 no . 1_455 H70 C41 3.0539 no . 1_455 H70 H20 2.7267 no . 1_455 H70 H41 3.2125 no . 1_455 H70 H73 3.0768 no . 3_566 H71 Cl9A 3.2894 no . 4_454 H71 C72 3.5538 no . 2_555 H71 H58 3.5808 no . 2_455 H71 H72 3.4702 no . 2_555 H71B C59 3.5759 no . 2_555 H71B C72 3.1900 no . 2_555 H71B C76 3.1015 no . 2_555 H71B H58 3.4415 no . 2_455 H71B H72 3.3810 no . 2_555 H71B H76 3.2541 no . 2_555 H72 Cl8C 3.0216 no . 3_656 H72 Cl8D 3.0723 no . 3_656 H72 H48 3.4662 no . 4_555 H72 H49 3.2002 no . 4_555 H72 H71 3.4702 no . 2_545 H72 H71B 3.3810 no . 2_545 H73 C5 3.5444 no . 3_566 H73 C9 3.2643 no . 3_566 H73 C19 3.5509 no . 3_566 H73 C21 2.9162 no . 3_566 H73 C70 2.9364 no . 3_566 H73 H41 3.3724 no . 3_666 H73 H70 3.0768 no . 3_566 H76 C38 3.0174 no . 1_655 H76 C58 2.9295 no . 1_655 H76 H38 2.5621 no . 1_655 H76 H49 2.9546 no . 4_555 H76 H58 2.3904 no . 1_655 H76 H71B 3.2541 no . 2_545 H77 H45 3.5128 no . 2_555 H77B C45 3.1930 no . 2_555 H77B C67 3.2795 no . 2_555 H77B H45 3.0300 no . 2_555 H77B H67 3.1895 no . 2_555 H79 C14 3.2361 no . 4_454 H79 C18 3.1434 no . 4_454 H79 C20 3.2866 no . 4_454 H79 C22 3.1195 no . 4_454 H79 H14 3.3928 no . 4_454 H79 H18 2.5690 no . 4_454 H79 H20 3.4641 no . 4_454 H79 H22 2.4968 no . 4_454 H79 H43 3.1637 no . 1_455 H79B C18 3.2439 no . 4_454 H79B C22 3.1029 no . 4_454 H79B H14 3.5306 no . 4_454 H79B H18 2.7957 no . 4_454 H79B H22 2.4955 no . 4_454 H79B H33 3.2298 no . 1_455 H79B H43 3.3272 no . 1_455 H79B H57 3.3227 no . 4_454 H80 C20 3.2014 no . 4_454 H80 C41 2.9255 no . 4_454 H80 C54 3.4585 no . 4_454 H80 H20 3.3626 no . 4_454 H80 H41 2.9279 no . 4_454 H80 H43 3.4697 no . 1_455 H80B C14 3.5275 no . 4_454 H80B C20 2.9769 no . 4_454 H80B C41 3.1932 no . 4_454 H80B H20 2.9971 no . 4_454 H80B H41 3.3576 no . 4_454 H80B H43 3.1713 no . 1_455 H81 Cl8C 3.4880 no . 4_454 H81 Cl9A 3.1962 no . 4_454 H81 H28 2.9165 no . 1_455 H81 H57 3.1030 no . 4_454 H81B Cl8D 3.4673 no . 4_454 H81B Cl9B 2.9421 no . 4_454 H81B H28 3.1845 no . 1_455 H81B H47 3.3825 no . 1_455 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.173 0.589 0.320 167 36 ' ' 2 0.173 0.411 0.680 167 36 ' ' 3 0.327 0.911 0.820 167 36 ' ' 4 0.161 0.280 0.048 10 0 ' ' 5 0.190 0.150 0.511 21 0 ' ' 6 0.309 0.650 0.989 21 0 ' ' 7 0.339 0.780 0.452 10 0 ' ' 8 0.673 0.089 0.180 167 36 ' ' 9 0.690 0.350 0.011 21 0 ' ' 10 0.661 0.220 0.548 10 0 ' ' 11 0.809 0.850 0.489 21 0 ' ' 12 0.839 0.720 0.952 10 0 ' ' _platon_squeeze_details ; ; #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 954020'