#------------------------------------------------------------------------------ #$Date: 2026-05-29 00:30:35 +0100 (Fri, 29 May 2026) $ #$Revision: 306114 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577301.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_1577301 loop_ _publ_author_name 'Soldner, Simon' '\"O\,cal, \"Omer E' 'Shoyama, Kazutaka' 'Horneber, Dominik' 'D\"ureth, Johannes' 'H\"ofling, Sven' 'Klembt, Sebastian' 'Stolte, Matthias' 'W\"urthner, Frank' _publ_section_title ; Colour by Design: Tuning the Solid-State Emission of Coronene Bisimide by Tailored Matrices ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC02467J _journal_year 2026 _chemical_formula_moiety 'C100 H106 N2 O4, 3.191(C O)' _chemical_formula_sum 'C103.19 H106 N2 O7.19' _chemical_formula_weight 1489.25 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2026-03-23 deposited with the CCDC. 2026-05-28 downloaded from the CCDC. ; _cell_angle_alpha 78.600(12) _cell_angle_beta 89.465(19) _cell_angle_gamma 88.533(18) _cell_formula_units_Z 2 _cell_length_a 6.824(4) _cell_length_b 17.592(6) _cell_length_c 35.792(3) _cell_measurement_reflns_used 3783 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 8.313 _cell_measurement_theta_min 0.506 _cell_volume 4211(3) _computing_cell_refinement 'XDS (Kabsch, 2010)' _computing_data_collection 'costum designed PXII GUI' _computing_data_reduction 'XDS (Kabsch, 2010)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.972 _diffrn_measured_fraction_theta_max 0.727 _diffrn_measurement_device_type ; Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing robot ; _diffrn_measurement_method '180\deg \p scan' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.61991 _diffrn_reflns_av_R_equivalents 0.2002 _diffrn_reflns_av_unetI/netI 0.1342 _diffrn_reflns_Laue_measured_fraction_full 0.972 _diffrn_reflns_Laue_measured_fraction_max 0.727 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_number 23001 _diffrn_reflns_point_group_measured_fraction_full 0.972 _diffrn_reflns_point_group_measured_fraction_max 0.727 _diffrn_reflns_theta_full 21.836 _diffrn_reflns_theta_max 28.313 _diffrn_reflns_theta_min 0.506 _diffrn_source 'P11@PETRA III, DESY, Hamburg, Germany' _exptl_absorpt_coefficient_mu 0.055 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.175 _exptl_crystal_description needle _exptl_crystal_F_000 1593.3 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.344 _refine_diff_density_min -0.421 _refine_diff_density_rms 0.080 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1238 _refine_ls_number_reflns 23001 _refine_ls_number_restraints 2093 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.3342 _refine_ls_R_factor_gt 0.1454 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3820 _refine_ls_wR_factor_ref 0.4914 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5450 _reflns_number_total 23001 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02467j2.cif _cod_data_source_block SiSo-CDI-PhIm_a _cod_database_code 1577301 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.997 _shelx_estimated_absorpt_t_max 0.999 _shelx_res_file ; TITL .\SiSo-CDI-PhIm_a.res in P-1 SiSo-CDI-PhIm_a.res created by SHELXL-2019/3 at 08:54:11 on 26-Mar-2024 REM Old TITL SiSo-CDI-PhIm in P-1 REM SHELXT solution in P-1: R1 0.352, Rweak 0.007, Alpha 0.138 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C84 N9 O5 CELL 0.61991 6.8240 17.5920 35.7920 78.600 89.465 88.533 ZERR 2 0.0044 0.0055 0.0032 0.012 0.019 0.018 LATT 1 SFAC C H N O DISP $C 0.00221 0.00124 8.74736!source kissel DISP $H -0.00002 0.00000 0.66397!source kissel DISP $N 0.00456 0.00252 14.27663!source kissel DISP $O 0.00811 0.00460 22.85672!source kissel UNIT 206.381 212 4 14.3813 REM cgls 10 REM LIST 6 L.S. 10 list 4 acta BOND $H CONF temp -173.15 size 0.05 0.02 0.01 rem yellow needle FMAP 2 PLAN 50 rem constraints and restraints rigu_CBI o1 o2 n1 c1 > c50 isor_CBI o1 o2 n1 c1 > c50 flat_IB I1 C1 > C6 dfix_IB 2.095 I1 C1 dfix_MET 1.423 o1 c1 rem disorder dfix_1 1.53 c19 c20 c20 c21 c21 c22 c22 c23 c23 c24 dang_1 2.499 c18 c20 c19 c21 c20 c22 c21 c23 c22 c24 dfix_1 1.53 c18 c19a c19a c20a c20a c21a c21a c22a c22a c23a c23a c24a dang_1 2.499 c17 c19a c18 c20a c19a c21a c20a c22a c21a c23a c22a c24a rigu_1 c17 c18 c19a > c24a isor_1 c19a > c24a rem disorder sadi_1 c26 c31 c26 c31a rigu_1 c26 c31a > c40a isor_1 c31a > c40a chiv_1 c26 c31 c31a c34 c34a simu_1 0.01 0.02 1.0 c31 c31a c34 c34a rem disorder sadi_1 c44 c47 c44 c47a rigu_1 c44 c47a > c50a isor_1 c47a > c50a chiv_1 c44 simu_1 0.01 0.02 1.0 c47 c47a rem disorder sadi_2 c30 c41 c30 c41a rigu_2 c30 c41a > c50a delu_2 c30 c41a > c50a simu_2 0.01 0.02 c47a > c50a isor_2 c26 c41a > c50a chiv_2 c30 c41 c41a c44 c44a dfix_2 1.53 c47 c48 c47 c49 c47 c50 dfix_2 1.527 c44 c47 dfix_2 1.53 c47a c48a c47a c49a c47a c50a dfix_2 1.527 c44a c47a sadi_2 0.040 c48a c49a c49a c50a c50a c48a rem end constraints and restraints WGHT 0.200000 FVAR 0.34004 0.58591 0.50356 0.39236 0.82665 0.64110 0.67427 FVAR 0.43877 0.80072 0.78124 RESI 1 CBI O1 4 0.275942 0.859430 0.160533 11.00000 0.09602 0.15837 = 0.06395 0.02106 -0.01926 -0.02876 O2 4 -0.297702 0.759916 0.132522 11.00000 0.10378 0.15068 = 0.06448 0.01187 -0.00784 -0.03391 N1 3 -0.011726 0.809315 0.146169 11.00000 0.09055 0.13357 = 0.05528 0.00910 -0.00172 -0.02618 C1 1 0.149670 0.908417 0.098937 11.00000 0.07805 0.12113 = 0.05660 0.00358 -0.00561 -0.00741 C2 1 0.298372 0.959636 0.088513 11.00000 0.08546 0.12671 = 0.06352 0.00146 -0.01365 -0.01449 AFIX 43 H2 2 0.399673 0.961987 0.106247 11.00000 -1.20000 AFIX 0 C3 1 0.305159 1.008137 0.052807 11.00000 0.08868 0.13371 = 0.05626 0.00903 -0.00417 -0.02771 C4 1 0.461467 1.061587 0.041212 11.00000 0.08395 0.12620 = 0.06007 0.00427 -0.00964 -0.01529 C5 1 0.460024 1.106638 0.005454 11.00000 0.08937 0.14397 = 0.06100 0.00861 -0.01051 -0.02859 AFIX 43 H5 2 0.561628 1.142637 -0.001710 11.00000 -1.20000 AFIX 0 C6 1 0.152255 1.003739 0.025946 11.00000 0.09384 0.12217 = 0.05461 0.00809 -0.00934 -0.01567 C7 1 -0.002149 0.952330 0.036579 11.00000 0.08744 0.12102 = 0.06220 -0.00126 -0.01044 -0.01680 C8 1 -0.154091 0.948561 0.010409 11.00000 0.08500 0.11843 = 0.06046 0.00680 -0.00929 -0.01430 C9 1 -0.308899 0.898744 0.021794 11.00000 0.08021 0.13628 = 0.06206 0.00699 -0.01026 -0.02127 C10 1 -0.308368 0.851101 0.058763 11.00000 0.08604 0.13141 = 0.06548 0.01374 -0.00863 -0.02129 AFIX 43 H10 2 -0.412222 0.816234 0.066094 11.00000 -1.20000 AFIX 0 C11 1 -0.163871 0.854365 0.083578 11.00000 0.09232 0.12984 = 0.06327 0.00739 -0.01029 -0.01965 C12 1 -0.002735 0.903907 0.073141 11.00000 0.07912 0.11658 = 0.06273 0.00170 -0.00565 -0.01623 C13 1 0.150808 0.858891 0.137397 11.00000 0.09242 0.12282 = 0.06408 0.00346 -0.00956 -0.01406 C14 1 -0.165427 0.805055 0.122177 11.00000 0.08324 0.13372 = 0.06458 0.01112 -0.00942 -0.01710 C15 1 0.617806 1.067096 0.069112 11.00000 0.10635 0.13360 = 0.06822 0.00568 -0.00620 -0.02263 AFIX 23 H15A 2 0.685298 1.015822 0.076115 11.00000 -1.20000 H15B 2 0.555172 1.078602 0.092498 11.00000 -1.20000 AFIX 0 C16 1 0.770936 1.127762 0.055589 11.00000 0.11824 0.15439 = 0.09133 0.00220 -0.02166 -0.03629 AFIX 23 H16A 2 0.704350 1.179146 0.048220 11.00000 -1.20000 H16B 2 0.836819 1.115803 0.032600 11.00000 -1.20000 AFIX 0 C17 1 0.926342 1.132183 0.085649 11.00000 0.11739 0.16610 = 0.08756 -0.00868 -0.01913 -0.03401 AFIX 23 H17A 2 0.861714 1.142574 0.109069 11.00000 -1.20000 H17B 2 0.998684 1.081867 0.092239 11.00000 -1.20000 AFIX 0 C18 1 1.069524 1.196402 0.070618 11.00000 0.11061 0.17384 = 0.12849 -0.02721 -0.01936 -0.03764 part 1 AFIX 23 H18A 2 1.132438 1.185669 0.047105 21.00000 -1.20000 H18B 2 0.995464 1.246285 0.063778 21.00000 -1.20000 AFIX 23 part 0 part 2 H18C 2 1.136298 1.183346 0.047949 -21.00000 -1.20000 H18D 2 0.992232 1.244954 0.061867 -21.00000 -1.20000 AFIX 0 part 0 part 1 C19 1 1.226939 1.204370 0.098813 21.00000 0.11689 0.16592 = 0.09309 -0.05160 -0.01002 -0.01253 AFIX 23 H19A 2 1.304452 1.155222 0.105151 21.00000 -1.20000 H19B 2 1.165047 1.214213 0.122585 21.00000 -1.20000 AFIX 0 C20 1 1.361985 1.270029 0.082933 21.00000 0.09237 0.17513 = 0.17085 -0.06893 0.00226 -0.03084 AFIX 23 H20A 2 1.425138 1.259013 0.059497 21.00000 -1.20000 H20B 2 1.282182 1.318403 0.075630 21.00000 -1.20000 AFIX 0 C21 1 1.520165 1.283343 0.110074 21.00000 0.12576 0.27170 = 0.24863 -0.08430 -0.04973 -0.04547 AFIX 23 H21A 2 1.454110 1.299191 0.132164 21.00000 -1.20000 H21B 2 1.586570 1.232656 0.119713 21.00000 -1.20000 AFIX 0 C22 1 1.676816 1.340955 0.096605 21.00000 0.13520 0.34485 = 0.14651 -0.02757 -0.00530 -0.04608 AFIX 23 H22A 2 1.616141 1.392470 0.086313 21.00000 -1.20000 H22B 2 1.754891 1.324394 0.076038 21.00000 -1.20000 AFIX 0 C23 1 1.809049 1.346072 0.129975 21.00000 0.39709 0.34193 = 0.41940 -0.09909 -0.20988 -0.15674 AFIX 23 H23A 2 1.933115 1.370809 0.120288 21.00000 -1.20000 H23B 2 1.841079 1.293214 0.144365 21.00000 -1.20000 AFIX 0 C24 1 1.707515 1.393536 0.156538 21.00000 1.02880 0.32342 = 0.34201 -0.12924 -0.08199 -0.24062 AFIX 33 H24A 2 1.794476 1.396272 0.177843 21.00000 -1.50000 H24B 2 1.677547 1.446066 0.142350 21.00000 -1.50000 H24C 2 1.585657 1.368594 0.166389 21.00000 -1.50000 AFIX 0 part 0 C25 1 -0.003416 0.757298 0.183467 11.00000 0.09372 0.15038 = 0.06315 0.01777 -0.00842 -0.02861 C26 1 0.052967 0.680494 0.182664 11.00000 0.07981 0.15294 = 0.08246 0.01454 -0.01482 -0.02602 C27 1 0.061598 0.629319 0.218532 11.00000 0.07919 0.17328 = 0.09175 0.03298 -0.01311 -0.02878 AFIX 43 H27 2 0.096206 0.576231 0.219768 11.00000 -1.20000 AFIX 0 C28 1 0.021102 0.655027 0.251214 11.00000 0.09139 0.19914 = 0.07658 0.03707 -0.01308 -0.03565 AFIX 43 H28 2 0.034910 0.619981 0.274956 11.00000 -1.20000 AFIX 0 C29 1 -0.039648 0.730758 0.250910 11.00000 0.08799 0.20677 = 0.05939 0.02295 -0.01545 -0.02971 AFIX 43 H29 2 -0.072005 0.747165 0.273997 11.00000 -1.20000 AFIX 0 C30 1 -0.052603 0.783209 0.215576 11.00000 0.07745 0.17183 = 0.06137 0.01301 -0.01350 -0.03339 part 1 AFIX 66 C31 1 0.110328 0.656444 0.145938 71.00000 0.12215 0.14766 = 0.07958 0.01520 -0.01908 -0.02645 C32 1 0.289717 0.675594 0.128328 71.00000 0.15765 0.12414 = 0.14169 -0.05123 0.03424 -0.06583 AFIX 43 H32 2 0.382489 0.702595 0.140075 71.00000 -1.20000 AFIX 65 C33 1 0.333369 0.655239 0.093531 71.00000 0.15934 0.12050 = 0.11261 -0.01730 0.00151 -0.03640 AFIX 43 H33 2 0.455974 0.668327 0.081495 71.00000 -1.20000 AFIX 65 C34 1 0.197631 0.615732 0.076343 71.00000 0.15262 0.15795 = 0.10790 -0.03049 -0.01284 -0.02130 C35 1 0.018240 0.596582 0.093952 71.00000 0.11588 0.19603 = 0.16731 -0.06103 -0.02549 0.00492 AFIX 43 H35 2 -0.074530 0.569581 0.082204 71.00000 -1.20000 AFIX 65 C36 1 -0.025413 0.616937 0.128750 71.00000 0.12275 0.17313 = 0.15196 -0.04111 -0.00677 -0.02275 AFIX 43 H36 2 -0.148019 0.603848 0.140785 71.00000 -1.20000 AFIX 0 C37 1 0.229638 0.597421 0.036540 71.00000 0.21844 0.20057 = 0.13385 -0.06278 -0.00457 0.02355 C38 1 0.442471 0.633141 0.021401 71.00000 0.27820 0.28425 = 0.14494 -0.04958 0.04296 -0.02776 AFIX 33 H38A 2 0.544517 0.610966 0.039717 71.00000 -1.50000 H38B 2 0.473005 0.620134 -0.003434 71.00000 -1.50000 H38C 2 0.436936 0.689647 0.018883 71.00000 -1.50000 AFIX 0 C39 1 0.077474 0.627335 0.011279 71.00000 0.32572 0.42066 = 0.13616 -0.06621 -0.09695 0.01488 AFIX 33 H39A 2 0.104398 0.614206 -0.013664 71.00000 -1.50000 H39B 2 -0.046829 0.604817 0.021298 71.00000 -1.50000 H39C 2 0.068716 0.683848 0.008584 71.00000 -1.50000 AFIX 0 C40 1 0.254826 0.504521 0.042461 71.00000 0.32200 0.19865 = 0.50622 -0.17042 0.07035 -0.03145 AFIX 33 H40A 2 0.362363 0.486659 0.060248 71.00000 -1.50000 H40B 2 0.133001 0.480301 0.052837 71.00000 -1.50000 H40C 2 0.284438 0.490085 0.017901 71.00000 -1.50000 AFIX 0 part 0 C41 1 -0.122971 0.862181 0.215597 11.00000 0.10862 0.17023 = 0.05953 -0.00036 -0.00815 -0.03920 C42 1 -0.041208 0.910592 0.237607 11.00000 0.14777 0.17696 = 0.06840 0.00233 -0.01193 -0.05341 AFIX 43 H42 2 0.071426 0.892076 0.252360 11.00000 -1.20000 AFIX 0 C43 1 -0.113040 0.982020 0.239089 11.00000 0.18597 0.18559 = 0.07467 -0.01722 -0.02029 -0.04272 AFIX 43 H43 2 -0.053127 1.012023 0.254964 11.00000 -1.20000 AFIX 0 C44 1 -0.273417 1.011203 0.217512 11.00000 0.17826 0.15803 = 0.08965 -0.00045 -0.00991 -0.04510 C45 1 -0.361142 0.965502 0.195109 11.00000 0.15186 0.13667 = 0.06927 0.00972 -0.00281 -0.03640 AFIX 43 H45 2 -0.473957 0.984582 0.180534 11.00000 -1.20000 AFIX 0 C46 1 -0.287127 0.894701 0.194013 11.00000 0.11969 0.14450 = 0.06806 0.01286 -0.00877 -0.03926 AFIX 43 H46 2 -0.347820 0.865160 0.178016 11.00000 -1.20000 AFIX 0 part 1 C47 1 -0.355008 1.089599 0.219100 101.00000 0.23186 0.16668 = 0.09483 -0.01817 -0.02420 -0.02609 C48 1 -0.527183 1.115605 0.194525 101.00000 0.25510 0.17890 = 0.16259 -0.05528 -0.04831 0.01156 AFIX 33 H48A 2 -0.569699 1.167658 0.197597 101.00000 -1.50000 H48B 2 -0.491437 1.116828 0.167834 101.00000 -1.50000 H48C 2 -0.634271 1.079526 0.201894 101.00000 -1.50000 AFIX 0 C49 1 -0.187540 1.149586 0.206661 101.00000 0.27099 0.15755 = 0.12005 -0.03780 -0.02788 -0.03470 AFIX 33 H49A 2 -0.071633 1.133683 0.222522 101.00000 -1.50000 H49B 2 -0.153608 1.151193 0.179855 101.00000 -1.50000 H49C 2 -0.233255 1.201180 0.209873 101.00000 -1.50000 AFIX 0 C50 1 -0.424252 1.094928 0.260354 101.00000 0.28061 0.17579 = 0.10638 -0.00057 0.01025 -0.00254 AFIX 33 H50A 2 -0.316497 1.078398 0.278265 101.00000 -1.50000 H50B 2 -0.463649 1.148602 0.261031 101.00000 -1.50000 H50C 2 -0.535947 1.061118 0.267585 101.00000 -1.50000 AFIX 0 part 0 PART 2 same_1 c19 > c24 C19A 1 1.225694 1.212886 0.097540 -21.00000 0.30276 0.34297 = 0.37730 -0.07966 -0.19216 -0.10481 AFIX 23 H19C 2 1.216024 1.174696 0.121797 -21.00000 -1.20000 H19D 2 1.356187 1.205483 0.086292 -21.00000 -1.20000 AFIX 0 C20A 1 1.211129 1.293721 0.106070 -21.00000 0.72672 0.40486 = 0.47216 -0.18969 -0.26983 -0.09426 AFIX 23 H20C 2 1.072403 1.305511 0.111543 -21.00000 -1.20000 H20D 2 1.250832 1.331281 0.083021 -21.00000 -1.20000 AFIX 0 C21A 1 1.335610 1.305556 0.139326 -21.00000 0.49943 0.60070 = 0.40501 -0.25406 -0.10357 -0.13507 AFIX 23 H21C 2 1.249120 1.323404 0.158388 -21.00000 -1.20000 H21D 2 1.395107 1.254949 0.151572 -21.00000 -1.20000 AFIX 0 C22A 1 1.496384 1.362841 0.128695 -21.00000 0.36659 0.41183 = 0.36964 -0.30690 0.06617 0.03931 AFIX 23 H22C 2 1.553092 1.357464 0.103763 -21.00000 -1.20000 H22D 2 1.601752 1.351486 0.147966 -21.00000 -1.20000 AFIX 0 C23A 1 1.419196 1.445587 0.126316 -21.00000 0.62255 0.44509 = 0.29556 -0.24155 -0.13905 0.18066 AFIX 23 H23C 2 1.283690 1.450049 0.116339 -21.00000 -1.20000 H23D 2 1.501200 1.481369 0.108190 -21.00000 -1.20000 AFIX 0 C24A 1 1.419950 1.470097 0.165488 -21.00000 0.30551 0.15955 = 0.18311 -0.08944 -0.11176 0.14002 AFIX 33 H24D 2 1.369312 1.523555 0.162651 -21.00000 -1.50000 H24E 2 1.336773 1.435479 0.183394 -21.00000 -1.50000 H24F 2 1.554242 1.466793 0.175247 -21.00000 -1.50000 AFIX 66 PART 0 part 2 same_1 c31 > c40 C31A 1 0.112582 0.653418 0.148335 -71.00000 0.11655 0.14793 = 0.07356 0.01166 -0.02452 -0.03263 C32A 1 0.275090 0.689809 0.129863 -71.00000 0.09494 0.13996 = 0.05132 0.03795 -0.03220 -0.00504 AFIX 43 H32A 2 0.339646 0.728073 0.140248 -71.00000 -1.20000 AFIX 65 C33A 1 0.343142 0.670215 0.096196 -71.00000 0.14842 0.20850 = 0.06557 -0.01172 -0.02860 -0.05692 AFIX 43 H33A 2 0.454209 0.695087 0.083571 -71.00000 -1.20000 AFIX 65 C34A 1 0.248688 0.614229 0.081001 -71.00000 0.14827 0.16424 = 0.10969 -0.02519 -0.01563 -0.02691 C35A 1 0.086180 0.577837 0.099472 -71.00000 0.11576 0.16296 = 0.13006 -0.03911 -0.04866 -0.03199 AFIX 43 H35A 2 0.021625 0.539573 0.089087 -71.00000 -1.20000 AFIX 65 C36A 1 0.018125 0.597431 0.133139 -71.00000 0.09006 0.18379 = 0.14390 -0.03388 -0.01782 -0.03208 AFIX 43 H36A 2 -0.092942 0.572559 0.145764 -71.00000 -1.20000 AFIX 0 C37A 1 0.318604 0.590128 0.044078 -71.00000 0.16854 0.27063 = 0.11793 -0.07184 -0.04220 -0.02734 C38A 1 0.307673 0.672127 0.012876 -71.00000 0.29044 0.33526 = 0.13452 -0.00859 0.04350 0.03604 AFIX 33 H38D 2 0.172538 0.692707 0.011195 -71.00000 -1.50000 H38E 2 0.393694 0.709603 0.020929 -71.00000 -1.50000 H38F 2 0.350257 0.663043 -0.012131 -71.00000 -1.50000 AFIX 0 C39A 1 0.504666 0.552726 0.049899 -71.00000 0.18164 0.22598 = 0.25082 -0.11543 0.01301 -0.01285 AFIX 33 H39D 2 0.549048 0.537382 0.026281 -71.00000 -1.50000 H39E 2 0.598523 0.588317 0.057254 -71.00000 -1.50000 H39F 2 0.495476 0.506538 0.070198 -71.00000 -1.50000 AFIX 0 C40A 1 0.155655 0.536585 0.030717 -71.00000 0.25279 0.42012 = 0.21784 -0.18627 -0.04720 -0.09028 AFIX 33 H40D 2 0.030078 0.565307 0.027121 -71.00000 -1.50000 H40E 2 0.196868 0.522414 0.006644 -71.00000 -1.50000 H40F 2 0.140872 0.489455 0.050255 -71.00000 -1.50000 AFIX 0 part 0 part 2 same_1 c47 > c50 C47A 1 -0.339555 1.090834 0.219923 -101.00000 0.23465 0.16982 = 0.10239 -0.01783 -0.02322 -0.02191 C48A 1 -0.328122 1.138152 0.180975 -101.00000 0.25452 0.15402 = 0.14225 0.00471 -0.00227 -0.00234 AFIX 33 H48D 2 -0.370963 1.191588 0.181367 -101.00000 -1.50000 H48E 2 -0.192563 1.137741 0.171719 -101.00000 -1.50000 H48F 2 -0.413259 1.116500 0.164015 -101.00000 -1.50000 AFIX 0 C49A 1 -0.555354 1.093060 0.235016 -101.00000 0.29941 0.32646 = 0.12844 -0.03622 0.04316 0.06286 AFIX 33 H49D 2 -0.563102 1.061703 0.260840 -101.00000 -1.50000 H49E 2 -0.595353 1.146764 0.235488 -101.00000 -1.50000 H49F 2 -0.642651 1.072104 0.218165 -101.00000 -1.50000 AFIX 0 C50A 1 -0.195926 1.127782 0.244695 -101.00000 0.44620 0.13381 = 0.30723 -0.04863 -0.23165 0.04316 AFIX 33 H50D 2 -0.197879 1.098406 0.270983 -101.00000 -1.50000 H50E 2 -0.062813 1.126388 0.234297 -101.00000 -1.50000 H50F 2 -0.237086 1.181704 0.244329 -101.00000 -1.50000 AFIX 0 part 0 RESI 0 RESI 2 CBI O1 4 0.779303 0.674458 0.346071 11.00000 0.09447 0.13428 = 0.06512 0.01612 -0.01573 -0.03377 O2 4 0.211280 0.553110 0.336639 11.00000 0.10487 0.17284 = 0.07198 0.02647 -0.02060 -0.06274 N1 3 0.493620 0.614526 0.341583 11.00000 0.09749 0.13694 = 0.05975 0.02375 -0.01825 -0.04427 C1 1 0.650473 0.603055 0.403471 11.00000 0.08432 0.10024 = 0.05838 -0.00076 0.00247 -0.01716 C2 1 0.798682 0.621192 0.425625 11.00000 0.09016 0.11116 = 0.06626 0.01392 -0.00771 -0.03266 AFIX 43 H2 2 0.899841 0.653387 0.413517 11.00000 -1.20000 AFIX 0 C3 1 0.808592 0.594573 0.465349 11.00000 0.08681 0.08872 = 0.06474 -0.00425 -0.00446 -0.01555 C4 1 0.962649 0.613319 0.488483 11.00000 0.08426 0.08814 = 0.06937 -0.00459 -0.00717 -0.01484 C5 1 0.959317 0.583228 0.526710 11.00000 0.09139 0.10665 = 0.06152 0.00607 -0.00640 -0.02502 AFIX 43 H5 2 1.064797 0.593829 0.541894 11.00000 -1.20000 AFIX 0 C6 1 0.654094 0.547468 0.482757 11.00000 0.07733 0.08808 = 0.05725 0.00087 -0.00264 -0.00214 C7 1 0.499365 0.528580 0.460253 11.00000 0.08182 0.08748 = 0.06328 0.00261 -0.00196 -0.00624 C8 1 0.345975 0.481022 0.477607 11.00000 0.08482 0.08227 = 0.06074 -0.00559 -0.00086 -0.01135 C9 1 0.195781 0.463423 0.455211 11.00000 0.08049 0.10305 = 0.06489 0.00384 -0.00732 -0.01387 C10 1 0.197026 0.493491 0.415340 11.00000 0.08880 0.11054 = 0.06388 0.00120 -0.00924 -0.02542 AFIX 43 H10 2 0.092741 0.481646 0.400210 11.00000 -1.20000 AFIX 0 C11 1 0.344197 0.538917 0.398268 11.00000 0.08672 0.10285 = 0.06169 0.00093 -0.00487 -0.01753 C12 1 0.495719 0.556792 0.419999 11.00000 0.08522 0.08665 = 0.06238 0.00006 -0.00852 -0.01166 C13 1 0.650013 0.634351 0.362463 11.00000 0.09156 0.10671 = 0.06540 0.00055 -0.00585 -0.02841 C14 1 0.340593 0.567555 0.357170 11.00000 0.08272 0.12777 = 0.07004 0.02007 -0.01188 -0.03127 C15 1 1.121697 0.664262 0.470187 11.00000 0.08552 0.10813 = 0.07668 -0.00382 -0.00130 -0.01109 AFIX 23 H15A 2 1.061693 0.712795 0.455561 11.00000 -1.20000 H15B 2 1.192496 0.637978 0.451859 11.00000 -1.20000 AFIX 0 C16 1 1.272470 0.685419 0.498635 11.00000 0.08426 0.11452 = 0.09588 -0.00714 -0.00394 -0.01627 AFIX 23 H16A 2 1.202368 0.711938 0.516955 11.00000 -1.20000 H16B 2 1.333297 0.637045 0.513250 11.00000 -1.20000 AFIX 0 C17 1 1.433471 0.737603 0.479070 11.00000 0.10332 0.11393 = 0.09516 0.00148 -0.00843 -0.02507 AFIX 23 H17A 2 1.374742 0.786508 0.464561 11.00000 -1.20000 H17B 2 1.506413 0.711379 0.460981 11.00000 -1.20000 AFIX 0 C18 1 1.573534 0.755366 0.509254 11.00000 0.09143 0.10551 = 0.11498 -0.01790 -0.00728 -0.02103 AFIX 23 H18A 2 1.496362 0.777850 0.528158 11.00000 -1.20000 H18B 2 1.634270 0.705996 0.522803 11.00000 -1.20000 AFIX 0 C19 1 1.732508 0.809660 0.493974 11.00000 0.11624 0.10699 = 0.12148 -0.00744 -0.01193 -0.01982 AFIX 23 H19A 2 1.672280 0.858912 0.480170 11.00000 -1.20000 H19B 2 1.811400 0.786925 0.475383 11.00000 -1.20000 AFIX 0 C20 1 1.867849 0.827267 0.524443 11.00000 0.09649 0.12841 = 0.13111 -0.02144 -0.01117 -0.02417 AFIX 23 H20A 2 1.788125 0.852067 0.542178 11.00000 -1.20000 H20B 2 1.919792 0.777329 0.539183 11.00000 -1.20000 AFIX 0 C21 1 2.034773 0.876958 0.511686 11.00000 0.11334 0.11501 = 0.16158 -0.02798 -0.00969 -0.01571 AFIX 23 H21A 2 1.983981 0.926069 0.495938 11.00000 -1.20000 H21B 2 2.118850 0.851002 0.495047 11.00000 -1.20000 AFIX 0 C22 1 2.160593 0.896429 0.542587 11.00000 0.11640 0.13760 = 0.18338 -0.06096 -0.01465 -0.03012 AFIX 23 H22A 2 2.075770 0.922641 0.559005 11.00000 -1.20000 H22B 2 2.208698 0.847062 0.558512 11.00000 -1.20000 AFIX 0 C23 1 2.327313 0.944263 0.531377 11.00000 0.10805 0.14399 = 0.28852 -0.08759 -0.02039 -0.01696 AFIX 23 H23A 2 2.279048 0.994457 0.516276 11.00000 -1.20000 H23B 2 2.410096 0.919055 0.514243 11.00000 -1.20000 AFIX 0 C24 1 2.455679 0.960998 0.562599 11.00000 0.12119 0.23302 = 0.27393 -0.12274 -0.01585 -0.04252 AFIX 137 H24A 2 2.481898 0.912938 0.581154 11.00000 -1.50000 H24B 2 2.388991 0.998899 0.575340 11.00000 -1.50000 H24C 2 2.579750 0.982055 0.551637 11.00000 -1.50000 AFIX 0 C25 1 0.497110 0.640980 0.299866 11.00000 0.09076 0.14057 = 0.06343 0.01503 -0.00514 -0.03573 C26 1 0.445500 0.717327 0.284692 11.00000 0.07782 0.13551 = 0.06869 0.02379 -0.00874 -0.02345 C27 1 0.457362 0.741305 0.244922 11.00000 0.08397 0.16426 = 0.06409 0.02667 -0.01785 -0.02773 AFIX 43 H27 2 0.425026 0.793523 0.233502 11.00000 -1.20000 AFIX 0 C28 1 0.516143 0.689186 0.222059 11.00000 0.10078 0.17263 = 0.06939 0.01723 -0.00702 -0.04573 AFIX 43 H28 2 0.524883 0.705998 0.195202 11.00000 -1.20000 AFIX 0 C29 1 0.560620 0.614790 0.238147 11.00000 0.10103 0.17811 = 0.06464 0.01300 -0.01262 -0.04678 AFIX 43 H29 2 0.596502 0.578963 0.222448 11.00000 -1.20000 AFIX 0 C30 1 0.554296 0.589956 0.277838 11.00000 0.09996 0.14875 = 0.06886 0.00427 -0.01065 -0.03389 C31 1 0.372590 0.771176 0.308051 11.00000 0.10134 0.13380 = 0.07156 0.01093 -0.01424 -0.02856 C32 1 0.208664 0.754072 0.331786 11.00000 0.10093 0.13809 = 0.06351 0.01145 -0.01032 -0.02987 AFIX 43 H32 2 0.153804 0.704012 0.335681 11.00000 -1.20000 AFIX 0 C33 1 0.127337 0.810439 0.349484 11.00000 0.10068 0.14631 = 0.07219 0.00564 -0.01497 -0.03230 AFIX 43 H33 2 0.014327 0.798397 0.365018 11.00000 -1.20000 AFIX 0 C34 1 0.201925 0.882138 0.345624 11.00000 0.13136 0.14111 = 0.08164 0.00767 -0.01675 -0.04025 C35 1 0.366438 0.898797 0.322775 11.00000 0.12733 0.12207 = 0.11016 0.01262 -0.01723 -0.03075 AFIX 43 H35 2 0.422714 0.948507 0.319658 11.00000 -1.20000 AFIX 0 C36 1 0.450145 0.842761 0.304263 11.00000 0.11056 0.13921 = 0.08292 0.01455 -0.00899 -0.03296 AFIX 43 H36 2 0.563219 0.854960 0.288767 11.00000 -1.20000 AFIX 0 C37 1 0.103255 0.943786 0.364941 11.00000 0.16464 0.15950 = 0.09434 -0.00186 -0.02242 -0.02747 C38 1 0.103121 0.915183 0.408154 11.00000 0.25693 0.15725 = 0.09320 -0.00827 -0.02224 0.01338 AFIX 137 H38A 2 0.064075 0.860886 0.414158 11.00000 -1.50000 H38B 2 0.010277 0.946902 0.419932 11.00000 -1.50000 H38C 2 0.234926 0.919427 0.418070 11.00000 -1.50000 AFIX 0 C39 1 -0.117638 0.954566 0.352311 11.00000 0.16716 0.27839 = 0.11662 -0.02910 -0.03787 0.00922 AFIX 137 H39A 2 -0.125701 0.959936 0.324586 11.00000 -1.50000 H39B 2 -0.173801 1.001246 0.359745 11.00000 -1.50000 H39C 2 -0.190965 0.909228 0.364738 11.00000 -1.50000 AFIX 0 C40 1 0.184188 1.024074 0.353682 11.00000 0.24670 0.15126 = 0.16796 -0.01946 0.00535 -0.05006 AFIX 137 H40A 2 0.164973 1.043188 0.326303 11.00000 -1.50000 H40B 2 0.324505 1.022271 0.359474 11.00000 -1.50000 H40C 2 0.115692 1.058951 0.367949 11.00000 -1.50000 AFIX 66 part 1 C41 1 0.623038 0.505391 0.292924 51.00000 0.16564 0.13340 = 0.09785 -0.00493 -0.03494 -0.03399 C42 1 0.791084 0.493847 0.315182 51.00000 0.14929 0.14038 = 0.07510 0.01891 -0.01600 -0.01878 AFIX 43 H42 2 0.856786 0.537080 0.320917 51.00000 -1.20000 AFIX 65 C43 1 0.862999 0.419045 0.329049 51.00000 0.19782 0.12350 = 0.13026 -0.00156 -0.03286 -0.02100 AFIX 43 H43 2 0.977851 0.411155 0.344261 51.00000 -1.20000 AFIX 65 C44 1 0.766868 0.355787 0.320658 51.00000 0.39482 0.15387 = 0.16660 -0.00106 -0.15596 -0.05213 C45 1 0.598822 0.367331 0.298400 51.00000 0.40774 0.14470 = 0.34088 0.02189 -0.23116 -0.08113 AFIX 43 H45 2 0.533122 0.324097 0.292665 51.00000 -1.20000 AFIX 65 C46 1 0.526906 0.442132 0.284533 51.00000 0.30112 0.15256 = 0.21268 0.00605 -0.11862 -0.07605 AFIX 43 H46 2 0.412054 0.450022 0.269321 51.00000 -1.20000 AFIX 0 C47 1 0.862999 0.274445 0.334192 51.00000 0.47951 0.15256 = 0.25970 -0.01187 -0.22065 -0.02443 C48 1 0.949883 0.247942 0.297762 51.00000 0.60666 0.22891 = 0.31614 -0.08433 -0.22206 0.05088 AFIX 33 H48A 2 0.847372 0.251934 0.278430 51.00000 -1.50000 H48B 2 1.058411 0.281352 0.287518 51.00000 -1.50000 H48C 2 0.997925 0.194050 0.304673 51.00000 -1.50000 AFIX 0 C49 1 1.025350 0.267311 0.362957 51.00000 0.50607 0.15587 = 0.27914 -0.01516 -0.23408 0.03132 AFIX 33 H49A 2 1.125974 0.305194 0.353482 51.00000 -1.50000 H49B 2 0.972164 0.277252 0.387112 51.00000 -1.50000 H49C 2 1.083600 0.214843 0.367003 51.00000 -1.50000 AFIX 0 C50 1 0.697079 0.216600 0.346834 51.00000 0.57514 0.14477 = 0.33249 0.00195 -0.23993 -0.07143 AFIX 33 H50A 2 0.595906 0.223835 0.327108 51.00000 -1.50000 H50B 2 0.750790 0.163442 0.350649 51.00000 -1.50000 H50C 2 0.639354 0.225852 0.370758 51.00000 -1.50000 AFIX 66 part 0 part 2 same_2 c41 > c50 C41A 1 0.594390 0.508633 0.298705 -51.00000 0.14548 0.14629 = 0.03285 -0.00300 0.00500 -0.01327 C42A 1 0.739675 0.473611 0.323733 -51.00000 0.14431 0.13660 = 0.02050 -0.02442 0.01538 0.00678 AFIX 43 H42A 2 0.842133 0.503724 0.330560 -51.00000 -1.20000 AFIX 65 C43A 1 0.735050 0.394529 0.338772 -51.00000 0.13030 0.14071 = 0.05542 -0.01334 0.03051 0.02366 AFIX 43 H43A 2 0.834347 0.370593 0.355877 -51.00000 -1.20000 AFIX 65 C44A 1 0.585140 0.350469 0.328783 -51.00000 0.16243 0.11792 = 0.12824 0.00538 -0.00046 0.01176 C45A 1 0.439854 0.385490 0.303756 -51.00000 0.13684 0.13450 = 0.10166 0.01294 0.01759 -0.00880 AFIX 43 H45A 2 0.337397 0.355376 0.296929 -51.00000 -1.20000 AFIX 65 C46A 1 0.444476 0.464571 0.288717 -51.00000 0.07725 0.12254 = 0.09386 -0.00543 0.03828 0.01051 AFIX 43 H46A 2 0.345179 0.488507 0.271611 -51.00000 -1.20000 AFIX 0 C47A 1 0.583345 0.264248 0.348332 -51.00000 0.31342 0.08919 = 0.11535 -0.02251 0.03607 0.04177 C48A 1 0.794490 0.229851 0.346978 -51.00000 0.32187 0.08434 = 0.10713 -0.01452 0.04737 0.05087 AFIX 33 H48D 2 0.838290 0.236323 0.320407 -51.00000 -1.50000 H48E 2 0.882996 0.256978 0.361021 -51.00000 -1.50000 H48F 2 0.795470 0.174541 0.358651 -51.00000 -1.50000 AFIX 0 C49A 1 0.516738 0.254081 0.389369 -51.00000 0.30894 0.08105 = 0.11790 -0.02383 0.04141 0.04441 AFIX 33 H49D 2 0.517247 0.198726 0.400950 -51.00000 -1.50000 H49E 2 0.606009 0.280914 0.403402 -51.00000 -1.50000 H49F 2 0.383764 0.276009 0.390366 -51.00000 -1.50000 AFIX 0 C50A 1 0.449581 0.213926 0.329228 -51.00000 0.32754 0.08171 = 0.11840 -0.03243 0.05016 0.03509 AFIX 33 H50D 2 0.487337 0.218638 0.302399 -51.00000 -1.50000 H50E 2 0.463432 0.159593 0.342277 -51.00000 -1.50000 H50F 2 0.312943 0.231558 0.330865 -51.00000 -1.50000 AFIX 0 part 0 RESI 0 RESI 101 MET part 1 O1 4 1.342730 0.315741 0.375934 91.00000 0.09794 C1 1 1.535194 0.333186 0.389012 91.00000 0.51133 part 0 RESI 0 RESI 102 MET part 6 O1 4 1.186882 0.312383 0.215183 31.00000 0.18653 C1 1 1.181132 0.262139 0.252027 31.00000 0.19712 part 0 RESI 0 RESI 103 MET part 7 O1 4 1.055212 0.363189 0.174368 41.00000 0.15928 C1 1 1.209691 0.387827 0.195655 41.00000 0.37228 RESI 0 part 0 RESI 104 MET PART 3 O1 4 1.762164 1.365588 0.096178 -21.00000 0.12474 C1 1 1.960861 1.374350 0.106184 -21.00000 0.53528 PART 0 RESI 0 RESI 105 MET PART 3 O1 4 0.990615 0.391719 0.226841 61.00000 0.33790 C1 1 0.806477 0.424218 0.208930 61.00000 0.39292 PART 0 RESI 0 RESI 106 MET PART 4 O1 4 1.547647 0.451616 0.172228 81.00000 0.39904 C1 1 1.547604 0.386391 0.204156 81.00000 0.40931 PART 0 RESI 0 HKLF 4 REM .\SiSo-CDI-PhIm_a.res in P-1 REM wR2 = 0.4914, GooF = S = 1.066, Restrained GooF = 1.032 for all data REM R1 = 0.1454 for 5450 Fo > 4sig(Fo) and 0.3342 for all 23001 data REM 1238 parameters refined using 2093 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.344, deepest hole -0.421, 1-sigma level 0.080 Q1 1 1.1050 0.6103 0.5508 11.00000 0.05 0.34 Q2 1 0.9329 0.6692 0.3668 11.00000 0.05 0.34 Q3 1 1.7238 1.3880 0.0967 11.00000 0.05 0.33 Q4 1 0.5703 0.4973 0.4582 11.00000 0.05 0.33 Q5 1 1.6955 1.4012 0.1037 11.00000 0.05 0.33 Q6 1 0.3185 0.9677 0.3986 11.00000 0.05 0.33 Q7 1 1.1791 0.2299 0.2791 11.00000 0.05 0.32 Q8 1 0.1416 0.3770 0.2937 11.00000 0.05 0.32 Q9 1 0.4375 0.5048 0.3947 11.00000 0.05 0.32 Q10 1 0.2537 0.2584 0.3069 11.00000 0.05 0.32 Q11 1 0.5000 0.5000 0.5000 10.50000 0.05 0.31 Q12 1 0.6163 0.6095 0.3518 11.00000 0.05 0.30 Q13 1 1.0599 0.3130 0.2518 11.00000 0.05 0.30 Q14 1 0.4960 0.6018 0.3360 11.00000 0.05 0.28 Q15 1 -0.0795 0.8655 0.0780 11.00000 0.05 0.28 Q16 1 0.0317 0.6016 0.3478 11.00000 0.05 0.28 Q17 1 1.4820 1.3074 0.0837 11.00000 0.05 0.27 Q18 1 0.1837 0.9992 0.0325 11.00000 0.05 0.27 Q19 1 0.2158 1.0086 0.0373 11.00000 0.05 0.26 Q20 1 0.7765 0.2676 0.4087 11.00000 0.05 0.26 Q21 1 1.4091 0.3609 0.2028 11.00000 0.05 0.26 Q22 1 1.2837 0.6718 0.5314 11.00000 0.05 0.25 Q23 1 0.3530 0.6288 0.1195 11.00000 0.05 0.25 Q24 1 0.7535 0.5685 0.4015 11.00000 0.05 0.25 Q25 1 1.6485 0.3549 0.4062 11.00000 0.05 0.25 Q26 1 0.5812 0.3194 0.4415 11.00000 0.05 0.25 Q27 1 0.7739 0.6918 0.3129 11.00000 0.05 0.25 Q28 1 0.7829 0.6365 0.3781 11.00000 0.05 0.24 Q29 1 0.1373 0.6661 0.0060 11.00000 0.05 0.24 Q30 1 -0.0111 0.8990 0.3872 11.00000 0.05 0.24 Q31 1 0.1617 0.8909 0.4548 11.00000 0.05 0.24 Q32 1 1.6632 0.7566 0.5474 11.00000 0.05 0.24 Q33 1 0.9614 0.6399 0.3293 11.00000 0.05 0.24 Q34 1 2.2379 0.9990 0.4770 11.00000 0.05 0.24 Q35 1 1.3308 1.4879 0.1681 11.00000 0.05 0.24 Q36 1 0.7511 0.5682 0.4726 11.00000 0.05 0.24 Q37 1 1.8379 1.3121 0.0845 11.00000 0.05 0.24 Q38 1 1.8980 1.3674 0.1499 11.00000 0.05 0.24 Q39 1 2.2559 0.9762 0.4805 11.00000 0.05 0.24 Q40 1 1.2142 0.6994 0.4392 11.00000 0.05 0.24 Q41 1 1.0362 0.3943 0.1513 11.00000 0.05 0.23 Q42 1 0.4077 0.8911 0.1612 11.00000 0.05 0.23 Q43 1 0.4173 0.8980 0.4054 11.00000 0.05 0.23 Q44 1 0.2814 0.8575 0.3868 11.00000 0.05 0.23 Q45 1 -0.6398 1.0867 0.1846 11.00000 0.05 0.23 Q46 1 -0.0804 0.8535 0.3648 11.00000 0.05 0.23 Q47 1 -0.0258 0.8624 0.1086 11.00000 0.05 0.23 Q48 1 0.1526 0.4397 0.3974 11.00000 0.05 0.22 Q49 1 -0.3588 1.1288 0.2260 11.00000 0.05 0.22 Q50 1 1.6079 0.3655 0.2250 11.00000 0.05 0.22 ; _shelx_res_checksum 633 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1_1 O 0.2759(5) 0.8594(3) 0.16053(10) 0.1114(14) Uani 1 1 d . U . . . O2_1 O -0.2977(6) 0.7599(3) 0.13252(10) 0.1103(14) Uani 1 1 d . U . . . N1_1 N -0.0117(6) 0.8093(3) 0.14617(11) 0.0965(14) Uani 1 1 d . U . . . C1_1 C 0.1497(7) 0.9084(4) 0.09894(14) 0.0880(16) Uani 1 1 d . U . . . C2_1 C 0.2984(8) 0.9596(4) 0.08851(15) 0.0944(17) Uani 1 1 d . U . . . H2_1 H 0.399673 0.961987 0.106247 0.113 Uiso 1 1 calc R U . . . C3_1 C 0.3052(8) 1.0081(4) 0.05281(14) 0.0962(18) Uani 1 1 d . U . . . C4_1 C 0.4615(8) 1.0616(4) 0.04121(14) 0.0929(17) Uani 1 1 d . U . . . C5_1 C 0.4600(8) 1.1066(4) 0.00545(14) 0.1016(19) Uani 1 1 d . U . . . H5_1 H 0.561628 1.142637 -0.001710 0.122 Uiso 1 1 calc R U . . . C6_1 C 0.1523(8) 1.0037(4) 0.02595(14) 0.0934(17) Uani 1 1 d . U . . . C7_1 C -0.0021(8) 0.9523(4) 0.03658(14) 0.0922(17) Uani 1 1 d . U . . . C8_1 C -0.1541(8) 0.9486(4) 0.01041(14) 0.0911(17) Uani 1 1 d . U . . . C9_1 C -0.3089(8) 0.8987(4) 0.02179(15) 0.0961(18) Uani 1 1 d . U . . . C10_1 C -0.3084(8) 0.8511(4) 0.05876(15) 0.0985(18) Uani 1 1 d . U . . . H10_1 H -0.412222 0.816234 0.066094 0.118 Uiso 1 1 calc R U . . . C11_1 C -0.1639(8) 0.8544(4) 0.08358(15) 0.0984(18) Uani 1 1 d . U . . . C12_1 C -0.0027(7) 0.9039(4) 0.07314(14) 0.0885(16) Uani 1 1 d . U . . . C13_1 C 0.1508(8) 0.8589(4) 0.13740(15) 0.0959(17) Uani 1 1 d . U . . . C14_1 C -0.1654(8) 0.8051(4) 0.12218(15) 0.0977(18) Uani 1 1 d . U . . . C15_1 C 0.6178(8) 1.0671(4) 0.06911(16) 0.1059(19) Uani 1 1 d . U . . . H15A_1 H 0.685298 1.015822 0.076115 0.127 Uiso 1 1 calc R U . . . H15B_1 H 0.555172 1.078602 0.092498 0.127 Uiso 1 1 calc R U . . . C16_1 C 0.7709(10) 1.1278(5) 0.05559(18) 0.124(2) Uani 1 1 d . U . . . H16A_1 H 0.704350 1.179146 0.048220 0.149 Uiso 1 1 calc R U . . . H16B_1 H 0.836819 1.115803 0.032600 0.149 Uiso 1 1 calc R U . . . C17_1 C 0.9263(10) 1.1322(5) 0.08565(18) 0.125(2) Uani 1 1 d D U . . . H17A_1 H 0.861714 1.142574 0.109069 0.150 Uiso 1 1 calc R U . . . H17B_1 H 0.998684 1.081867 0.092239 0.150 Uiso 1 1 calc R U . . . C18_1 C 1.0695(10) 1.1964(5) 0.0706(2) 0.137(3) Uani 1 1 d D U . . . H18A_1 H 1.132438 1.185669 0.047105 0.165 Uiso 0.586(12) 1 calc R U P A 1 H18B_1 H 0.995464 1.246285 0.063778 0.165 Uiso 0.586(12) 1 calc R U P A 1 H18C_1 H 1.136298 1.183346 0.047949 0.165 Uiso 0.414(12) 1 calc R U P A 2 H18D_1 H 0.992232 1.244954 0.061867 0.165 Uiso 0.414(12) 1 calc R U P A 2 C19_1 C 1.227(2) 1.2044(9) 0.0988(4) 0.122(5) Uani 0.586(12) 1 d D U P A 1 H19A_1 H 1.304452 1.155222 0.105151 0.146 Uiso 0.586(12) 1 calc R U P A 1 H19B_1 H 1.165047 1.214213 0.122585 0.146 Uiso 0.586(12) 1 calc R U P A 1 C20_1 C 1.3620(16) 1.2700(9) 0.0829(4) 0.141(5) Uani 0.586(12) 1 d D U P A 1 H20A_1 H 1.425138 1.259013 0.059497 0.169 Uiso 0.586(12) 1 calc R U P A 1 H20B_1 H 1.282182 1.318403 0.075630 0.169 Uiso 0.586(12) 1 calc R U P A 1 C21_1 C 1.520(2) 1.2833(12) 0.1101(5) 0.210(9) Uani 0.586(12) 1 d D U P A 1 H21A_1 H 1.454110 1.299191 0.132164 0.252 Uiso 0.586(12) 1 calc R U P A 1 H21B_1 H 1.586570 1.232656 0.119713 0.252 Uiso 0.586(12) 1 calc R U P A 1 C22_1 C 1.677(3) 1.3410(14) 0.0966(5) 0.211(10) Uani 0.586(12) 1 d D U P A 1 H22A_1 H 1.616141 1.392470 0.086313 0.253 Uiso 0.586(12) 1 calc R U P A 1 H22B_1 H 1.754891 1.324394 0.076038 0.253 Uiso 0.586(12) 1 calc R U P A 1 C23_1 C 1.809(5) 1.346(2) 0.1300(10) 0.38(2) Uani 0.586(12) 1 d D U P A 1 H23A_1 H 1.933115 1.370809 0.120288 0.455 Uiso 0.586(12) 1 calc R U P A 1 H23B_1 H 1.841079 1.293214 0.144365 0.455 Uiso 0.586(12) 1 calc R U P A 1 C24_1 C 1.708(9) 1.394(3) 0.1565(11) 0.55(5) Uani 0.586(12) 1 d D U P A 1 H24A_1 H 1.794476 1.396272 0.177843 0.827 Uiso 0.586(12) 1 calc R U P A 1 H24B_1 H 1.677547 1.446066 0.142350 0.827 Uiso 0.586(12) 1 calc R U P A 1 H24C_1 H 1.585657 1.368594 0.166389 0.827 Uiso 0.586(12) 1 calc R U P A 1 C25_1 C -0.0034(9) 0.7573(5) 0.18347(17) 0.1072(19) Uani 1 1 d . U . . . C26_1 C 0.0530(8) 0.6805(5) 0.18266(18) 0.1098(19) Uani 1 1 d D U . . . C27_1 C 0.0616(8) 0.6293(5) 0.21853(19) 0.122(2) Uani 1 1 d . U . . . H27_1 H 0.096206 0.576231 0.219768 0.147 Uiso 1 1 calc R U . . . C28_1 C 0.0211(10) 0.6550(6) 0.2512(2) 0.131(3) Uani 1 1 d . U . . . H28_1 H 0.034910 0.619981 0.274956 0.157 Uiso 1 1 calc R U . . . C29_1 C -0.0396(9) 0.7308(6) 0.25091(17) 0.124(2) Uani 1 1 d . U . . . H29_1 H -0.072005 0.747165 0.273997 0.149 Uiso 1 1 calc R U . . . C30_1 C -0.0526(8) 0.7832(5) 0.21558(17) 0.1079(19) Uani 1 1 d . U . . . C31_1 C 0.110(2) 0.6564(8) 0.1459(3) 0.121(3) Uani 0.674(19) 1 d DG U P B 1 C32_1 C 0.2897(19) 0.6756(8) 0.1283(3) 0.137(6) Uani 0.674(19) 1 d DG U P B 1 H32_1 H 0.382489 0.702595 0.140075 0.164 Uiso 0.674(19) 1 calc R U P B 1 C33_1 C 0.3334(17) 0.6552(8) 0.0935(3) 0.131(6) Uani 0.674(19) 1 d DG U P B 1 H33_1 H 0.455974 0.668327 0.081495 0.157 Uiso 0.674(19) 1 calc R U P B 1 C34_1 C 0.198(2) 0.6157(9) 0.0763(3) 0.139(4) Uani 0.674(19) 1 d DG U P B 1 C35_1 C 0.0182(19) 0.5966(10) 0.0940(4) 0.156(6) Uani 0.674(19) 1 d DG U P B 1 H35_1 H -0.074530 0.569581 0.082204 0.188 Uiso 0.674(19) 1 calc R U P B 1 C36_1 C -0.0254(17) 0.6169(10) 0.1287(4) 0.148(6) Uani 0.674(19) 1 d DG U P B 1 H36_1 H -0.148019 0.603848 0.140785 0.177 Uiso 0.674(19) 1 calc R U P B 1 C37_1 C 0.230(3) 0.5974(10) 0.0365(5) 0.181(6) Uani 0.674(19) 1 d D U P B 1 C38_1 C 0.442(3) 0.6331(16) 0.0214(6) 0.235(11) Uani 0.674(19) 1 d D U P B 1 H38A_1 H 0.544517 0.610966 0.039717 0.352 Uiso 0.674(19) 1 calc R U P B 1 H38B_1 H 0.473005 0.620134 -0.003434 0.352 Uiso 0.674(19) 1 calc R U P B 1 H38C_1 H 0.436936 0.689647 0.018883 0.352 Uiso 0.674(19) 1 calc R U P B 1 C39_1 C 0.077(4) 0.627(2) 0.0113(6) 0.292(14) Uani 0.674(19) 1 d D U P B 1 H39A_1 H 0.104398 0.614206 -0.013664 0.439 Uiso 0.674(19) 1 calc R U P B 1 H39B_1 H -0.046829 0.604817 0.021298 0.439 Uiso 0.674(19) 1 calc R U P B 1 H39C_1 H 0.068716 0.683848 0.008584 0.439 Uiso 0.674(19) 1 calc R U P B 1 C40_1 C 0.255(5) 0.5045(12) 0.0425(10) 0.328(19) Uani 0.674(19) 1 d D U P B 1 H40A_1 H 0.362363 0.486659 0.060248 0.493 Uiso 0.674(19) 1 calc R U P B 1 H40B_1 H 0.133001 0.480301 0.052837 0.493 Uiso 0.674(19) 1 calc R U P B 1 H40C_1 H 0.284438 0.490085 0.017901 0.493 Uiso 0.674(19) 1 calc R U P B 1 C41_1 C -0.1230(10) 0.8622(5) 0.21560(17) 0.115(2) Uani 1 1 d . U . . . C42_1 C -0.0412(12) 0.9106(6) 0.2376(2) 0.134(3) Uani 1 1 d . U . . . H42_1 H 0.071426 0.892076 0.252360 0.160 Uiso 1 1 calc R U . . . C43_1 C -0.1130(14) 0.9820(6) 0.2391(2) 0.149(3) Uani 1 1 d . U . . . H43_1 H -0.053127 1.012023 0.254964 0.179 Uiso 1 1 calc R U . . . C44_1 C -0.2734(13) 1.0112(6) 0.2175(2) 0.145(3) Uani 1 1 d D U . . . C45_1 C -0.3611(12) 0.9655(5) 0.19511(18) 0.123(2) Uani 1 1 d . U . . . H45_1 H -0.473957 0.984582 0.180534 0.147 Uiso 1 1 calc R U . . . C46_1 C -0.2871(10) 0.8947(5) 0.19401(17) 0.115(2) Uani 1 1 d . U . . . H46_1 H -0.347820 0.865160 0.178016 0.138 Uiso 1 1 calc R U . . . C47_1 C -0.355(3) 1.0896(8) 0.2191(4) 0.165(3) Uani 0.781(19) 1 d D U P C 1 C48_1 C -0.527(2) 1.1156(8) 0.1945(4) 0.196(7) Uani 0.781(19) 1 d D U P C 1 H48A_1 H -0.569699 1.167658 0.197597 0.294 Uiso 0.781(19) 1 calc R U P C 1 H48B_1 H -0.491437 1.116828 0.167834 0.294 Uiso 0.781(19) 1 calc R U P C 1 H48C_1 H -0.634271 1.079526 0.201894 0.294 Uiso 0.781(19) 1 calc R U P C 1 C49_1 C -0.188(2) 1.1496(8) 0.2067(4) 0.181(6) Uani 0.781(19) 1 d D U P C 1 H49A_1 H -0.071633 1.133683 0.222522 0.271 Uiso 0.781(19) 1 calc R U P C 1 H49B_1 H -0.153608 1.151193 0.179855 0.271 Uiso 0.781(19) 1 calc R U P C 1 H49C_1 H -0.233255 1.201180 0.209873 0.271 Uiso 0.781(19) 1 calc R U P C 1 C50_1 C -0.424(3) 1.0949(8) 0.2604(4) 0.191(7) Uani 0.781(19) 1 d D U P C 1 H50A_1 H -0.316497 1.078398 0.278265 0.287 Uiso 0.781(19) 1 calc R U P C 1 H50B_1 H -0.463649 1.148602 0.261031 0.287 Uiso 0.781(19) 1 calc R U P C 1 H50C_1 H -0.535947 1.061118 0.267585 0.287 Uiso 0.781(19) 1 calc R U P C 1 C19A_1 C 1.226(6) 1.213(2) 0.0975(13) 0.34(3) Uani 0.414(12) 1 d D U P A 2 H19C_1 H 1.216024 1.174696 0.121797 0.404 Uiso 0.414(12) 1 calc R U P A 2 H19D_1 H 1.356187 1.205483 0.086292 0.404 Uiso 0.414(12) 1 calc R U P A 2 C20A_1 C 1.211(10) 1.294(2) 0.1061(19) 0.52(5) Uani 0.414(12) 1 d D U P A 2 H20C_1 H 1.072403 1.305511 0.111543 0.621 Uiso 0.414(12) 1 calc R U P A 2 H20D_1 H 1.250832 1.331281 0.083021 0.621 Uiso 0.414(12) 1 calc R U P A 2 C21A_1 C 1.336(9) 1.306(3) 0.1393(12) 0.48(4) Uani 0.414(12) 1 d D U P A 2 H21C_1 H 1.249120 1.323404 0.158388 0.573 Uiso 0.414(12) 1 calc R U P A 2 H21D_1 H 1.395107 1.254949 0.151572 0.573 Uiso 0.414(12) 1 calc R U P A 2 C22A_1 C 1.496(6) 1.363(2) 0.1287(12) 0.35(3) Uani 0.414(12) 1 d D U P A 2 H22C_1 H 1.553092 1.357464 0.103763 0.423 Uiso 0.414(12) 1 calc R U P A 2 H22D_1 H 1.601752 1.351486 0.147966 0.423 Uiso 0.414(12) 1 calc R U P A 2 C23A_1 C 1.419(9) 1.446(2) 0.1263(8) 0.43(3) Uani 0.414(12) 1 d D U P A 2 H23C_1 H 1.283690 1.450049 0.116339 0.521 Uiso 0.414(12) 1 calc R U P A 2 H23D_1 H 1.501200 1.481369 0.108190 0.521 Uiso 0.414(12) 1 calc R U P A 2 C24A_1 C 1.420(6) 1.4701(16) 0.1655(7) 0.210(16) Uani 0.414(12) 1 d D U P A 2 H24D_1 H 1.369312 1.523555 0.162651 0.315 Uiso 0.414(12) 1 calc R U P A 2 H24E_1 H 1.336773 1.435479 0.183394 0.315 Uiso 0.414(12) 1 calc R U P A 2 H24F_1 H 1.554242 1.466793 0.175247 0.315 Uiso 0.414(12) 1 calc R U P A 2 C31A_1 C 0.113(3) 0.6534(16) 0.1483(5) 0.117(4) Uani 0.326(19) 1 d DG U P B 2 C32A_1 C 0.275(3) 0.6898(13) 0.1299(5) 0.103(6) Uani 0.326(19) 1 d DG U P B 2 H32A_1 H 0.339646 0.728073 0.140248 0.124 Uiso 0.326(19) 1 calc R U P B 2 C33A_1 C 0.343(3) 0.6702(16) 0.0962(5) 0.142(13) Uani 0.326(19) 1 d DG U P B 2 H33A_1 H 0.454209 0.695087 0.083571 0.170 Uiso 0.326(19) 1 calc R U P B 2 C34A_1 C 0.249(4) 0.6142(17) 0.0810(5) 0.140(5) Uani 0.326(19) 1 d DG U P B 2 C35A_1 C 0.086(4) 0.5778(18) 0.0995(7) 0.134(10) Uani 0.326(19) 1 d DG U P B 2 H35A_1 H 0.021625 0.539573 0.089087 0.161 Uiso 0.326(19) 1 calc R U P B 2 C36A_1 C 0.018(4) 0.5974(19) 0.1331(7) 0.138(10) Uani 0.326(19) 1 d DG U P B 2 H36A_1 H -0.092942 0.572559 0.145764 0.166 Uiso 0.326(19) 1 calc R U P B 2 C37A_1 C 0.319(4) 0.590(2) 0.0441(7) 0.180(12) Uani 0.326(19) 1 d D U P B 2 C38A_1 C 0.308(8) 0.672(2) 0.0129(11) 0.26(2) Uani 0.326(19) 1 d D U P B 2 H38D_1 H 0.172538 0.692707 0.011195 0.389 Uiso 0.326(19) 1 calc R U P B 2 H38E_1 H 0.393694 0.709603 0.020929 0.389 Uiso 0.326(19) 1 calc R U P B 2 H38F_1 H 0.350257 0.663043 -0.012131 0.389 Uiso 0.326(19) 1 calc R U P B 2 C39A_1 C 0.505(4) 0.553(2) 0.0499(12) 0.210(17) Uani 0.326(19) 1 d D U P B 2 H39D_1 H 0.549048 0.537382 0.026281 0.315 Uiso 0.326(19) 1 calc R U P B 2 H39E_1 H 0.598523 0.588317 0.057254 0.315 Uiso 0.326(19) 1 calc R U P B 2 H39F_1 H 0.495476 0.506538 0.070198 0.315 Uiso 0.326(19) 1 calc R U P B 2 C40A_1 C 0.156(7) 0.537(4) 0.0307(14) 0.28(3) Uani 0.326(19) 1 d D U P B 2 H40D_1 H 0.030078 0.565307 0.027121 0.417 Uiso 0.326(19) 1 calc R U P B 2 H40E_1 H 0.196868 0.522414 0.006644 0.417 Uiso 0.326(19) 1 calc R U P B 2 H40F_1 H 0.140872 0.489455 0.050255 0.417 Uiso 0.326(19) 1 calc R U P B 2 C47A_1 C -0.340(7) 1.0908(15) 0.2199(10) 0.170(5) Uani 0.219(19) 1 d D U P C 2 C48A_1 C -0.328(9) 1.138(3) 0.1810(11) 0.19(2) Uani 0.219(19) 1 d D U P C 2 H48D_1 H -0.370963 1.191588 0.181367 0.282 Uiso 0.219(19) 1 calc R U P C 2 H48E_1 H -0.192563 1.137741 0.171719 0.282 Uiso 0.219(19) 1 calc R U P C 2 H48F_1 H -0.413259 1.116500 0.164015 0.282 Uiso 0.219(19) 1 calc R U P C 2 C49A_1 C -0.555(7) 1.093(4) 0.2350(18) 0.25(3) Uani 0.219(19) 1 d D U P C 2 H49D_1 H -0.563102 1.061703 0.260840 0.381 Uiso 0.219(19) 1 calc R U P C 2 H49E_1 H -0.595353 1.146764 0.235488 0.381 Uiso 0.219(19) 1 calc R U P C 2 H49F_1 H -0.642651 1.072104 0.218165 0.381 Uiso 0.219(19) 1 calc R U P C 2 C50A_1 C -0.196(10) 1.128(3) 0.2447(19) 0.29(4) Uani 0.219(19) 1 d D U P C 2 H50D_1 H -0.197879 1.098406 0.270983 0.442 Uiso 0.219(19) 1 calc R U P C 2 H50E_1 H -0.062813 1.126388 0.234297 0.442 Uiso 0.219(19) 1 calc R U P C 2 H50F_1 H -0.237086 1.181704 0.244329 0.442 Uiso 0.219(19) 1 calc R U P C 2 O1_2 O 0.7793(5) 0.6745(2) 0.34607(10) 0.1022(13) Uani 1 1 d . U . . . O2_2 O 0.2113(6) 0.5531(3) 0.33664(11) 0.1223(16) Uani 1 1 d . U . . . N1_2 N 0.4936(6) 0.6145(3) 0.34158(11) 0.1031(16) Uani 1 1 d . U . . . C1_2 C 0.6505(7) 0.6031(3) 0.40347(14) 0.0828(15) Uani 1 1 d . U . . . C2_2 C 0.7987(8) 0.6212(3) 0.42562(14) 0.0929(17) Uani 1 1 d . U . . . H2_2 H 0.899841 0.653387 0.413517 0.112 Uiso 1 1 calc R U . . . C3_2 C 0.8086(7) 0.5946(3) 0.46535(14) 0.0813(14) Uani 1 1 d . U . . . C4_2 C 0.9626(7) 0.6133(3) 0.48848(14) 0.0818(14) Uani 1 1 d . U . . . C5_2 C 0.9593(7) 0.5832(3) 0.52671(14) 0.0892(16) Uani 1 1 d . U . . . H5_2 H 1.064797 0.593829 0.541894 0.107 Uiso 1 1 calc R U . . . C6_2 C 0.6541(7) 0.5475(3) 0.48276(13) 0.0763(14) Uani 1 1 d . U . . . C7_2 C 0.4994(7) 0.5286(3) 0.46025(14) 0.0798(14) Uani 1 1 d . U . . . C8_2 C 0.3460(7) 0.4810(3) 0.47761(14) 0.0769(13) Uani 1 1 d . U . . . C9_2 C 0.1958(7) 0.4634(3) 0.45521(14) 0.0854(15) Uani 1 1 d . U . . . C10_2 C 0.1970(8) 0.4935(3) 0.41534(14) 0.0898(16) Uani 1 1 d . U . . . H10_2 H 0.092741 0.481646 0.400210 0.108 Uiso 1 1 calc R U . . . C11_2 C 0.3442(7) 0.5389(3) 0.39827(14) 0.0858(15) Uani 1 1 d . U . . . C12_2 C 0.4957(7) 0.5568(3) 0.42000(14) 0.0799(14) Uani 1 1 d . U . . . C13_2 C 0.6500(8) 0.6344(3) 0.36246(15) 0.0898(16) Uani 1 1 d . U . . . C14_2 C 0.3406(8) 0.5676(4) 0.35717(15) 0.0984(18) Uani 1 1 d . U . . . C15_2 C 1.1217(7) 0.6643(4) 0.47019(15) 0.0919(16) Uani 1 1 d . U . . . H15A_2 H 1.061693 0.712795 0.455561 0.110 Uiso 1 1 calc R U . . . H15B_2 H 1.192496 0.637978 0.451859 0.110 Uiso 1 1 calc R U . . . C16_2 C 1.2725(8) 0.6854(4) 0.49863(17) 0.0998(18) Uani 1 1 d . U . . . H16A_2 H 1.202368 0.711938 0.516955 0.120 Uiso 1 1 calc R U . . . H16B_2 H 1.333297 0.637045 0.513250 0.120 Uiso 1 1 calc R U . . . C17_2 C 1.4335(8) 0.7376(4) 0.47907(17) 0.1067(19) Uani 1 1 d . U . . . H17A_2 H 1.374742 0.786508 0.464561 0.128 Uiso 1 1 calc R U . . . H17B_2 H 1.506413 0.711379 0.460981 0.128 Uiso 1 1 calc R U . . . C18_2 C 1.5735(8) 0.7554(4) 0.50925(19) 0.1041(18) Uani 1 1 d . U . . . H18A_2 H 1.496362 0.777850 0.528158 0.125 Uiso 1 1 calc R U . . . H18B_2 H 1.634270 0.705996 0.522803 0.125 Uiso 1 1 calc R U . . . C19_2 C 1.7325(9) 0.8097(4) 0.4940(2) 0.117(2) Uani 1 1 d . U . . . H19A_2 H 1.672280 0.858912 0.480170 0.140 Uiso 1 1 calc R U . . . H19B_2 H 1.811400 0.786925 0.475383 0.140 Uiso 1 1 calc R U . . . C20_2 C 1.8678(9) 0.8273(4) 0.5244(2) 0.119(2) Uani 1 1 d . U . . . H20A_2 H 1.788125 0.852067 0.542178 0.143 Uiso 1 1 calc R U . . . H20B_2 H 1.919792 0.777329 0.539183 0.143 Uiso 1 1 calc R U . . . C21_2 C 2.0348(10) 0.8770(4) 0.5117(2) 0.130(2) Uani 1 1 d . U . . . H21A_2 H 1.983981 0.926069 0.495938 0.156 Uiso 1 1 calc R U . . . H21B_2 H 2.118850 0.851002 0.495047 0.156 Uiso 1 1 calc R U . . . C22_2 C 2.1606(10) 0.8964(5) 0.5426(3) 0.141(3) Uani 1 1 d . U . . . H22A_2 H 2.075770 0.922641 0.559005 0.169 Uiso 1 1 calc R U . . . H22B_2 H 2.208698 0.847062 0.558512 0.169 Uiso 1 1 calc R U . . . C23_2 C 2.3273(11) 0.9443(5) 0.5314(3) 0.174(4) Uani 1 1 d . U . . . H23A_2 H 2.279048 0.994457 0.516276 0.208 Uiso 1 1 calc R U . . . H23B_2 H 2.410096 0.919055 0.514243 0.208 Uiso 1 1 calc R U . . . C24_2 C 2.4557(12) 0.9610(7) 0.5626(3) 0.199(5) Uani 1 1 d . U . . . H24A_2 H 2.481898 0.912938 0.581154 0.298 Uiso 1 1 calc R U . . . H24B_2 H 2.388991 0.998899 0.575340 0.298 Uiso 1 1 calc R U . . . H24C_2 H 2.579750 0.982055 0.551637 0.298 Uiso 1 1 calc R U . . . C25_2 C 0.4971(8) 0.6410(4) 0.29987(17) 0.1025(18) Uani 1 1 d . U . . . C26_2 C 0.4455(8) 0.7173(4) 0.28469(16) 0.0996(17) Uani 1 1 d . U . . . C27_2 C 0.4574(8) 0.7413(5) 0.24492(16) 0.110(2) Uani 1 1 d . U . . . H27_2 H 0.425026 0.793523 0.233502 0.132 Uiso 1 1 calc R U . . . C28_2 C 0.5161(9) 0.6892(5) 0.2221(2) 0.119(2) Uani 1 1 d . U . . . H28_2 H 0.524883 0.705998 0.195202 0.143 Uiso 1 1 calc R U . . . C29_2 C 0.5606(8) 0.6148(5) 0.23815(17) 0.119(2) Uani 1 1 d . U . . . H29_2 H 0.596502 0.578963 0.222448 0.143 Uiso 1 1 calc R U . . . C30_2 C 0.5543(8) 0.5900(5) 0.27784(17) 0.1088(18) Uani 1 1 d D U . . . C31_2 C 0.3726(9) 0.7712(4) 0.30805(17) 0.1060(18) Uani 1 1 d . U . . . C32_2 C 0.2087(9) 0.7541(4) 0.33179(16) 0.1046(19) Uani 1 1 d . U . . . H32_2 H 0.153804 0.704012 0.335681 0.126 Uiso 1 1 calc R U . . . C33_2 C 0.1273(10) 0.8104(5) 0.34948(18) 0.1095(19) Uani 1 1 d . U . . . H33_2 H 0.014327 0.798397 0.365018 0.131 Uiso 1 1 calc R U . . . C34_2 C 0.2019(11) 0.8821(5) 0.34562(19) 0.121(2) Uani 1 1 d . U . . . C35_2 C 0.3664(11) 0.8988(5) 0.3228(2) 0.124(2) Uani 1 1 d . U . . . H35_2 H 0.422714 0.948507 0.319658 0.149 Uiso 1 1 calc R U . . . C36_2 C 0.4501(10) 0.8428(5) 0.30426(18) 0.115(2) Uani 1 1 d . U . . . H36_2 H 0.563219 0.854960 0.288767 0.138 Uiso 1 1 calc R U . . . C37_2 C 0.1033(13) 0.9438(6) 0.3649(2) 0.142(2) Uani 1 1 d . U . . . C38_2 C 0.1031(15) 0.9152(5) 0.4082(2) 0.172(3) Uani 1 1 d . U . . . H38A_2 H 0.064075 0.860886 0.414158 0.257 Uiso 1 1 calc R U . . . H38B_2 H 0.010277 0.946902 0.419932 0.257 Uiso 1 1 calc R U . . . H38C_2 H 0.234926 0.919427 0.418070 0.257 Uiso 1 1 calc R U . . . C39_2 C -0.1176(13) 0.9546(7) 0.3523(2) 0.189(4) Uani 1 1 d . U . . . H39A_2 H -0.125701 0.959936 0.324586 0.283 Uiso 1 1 calc R U . . . H39B_2 H -0.173801 1.001246 0.359745 0.283 Uiso 1 1 calc R U . . . H39C_2 H -0.190965 0.909228 0.364738 0.283 Uiso 1 1 calc R U . . . C40_2 C 0.1842(16) 1.0241(6) 0.3537(3) 0.190(4) Uani 1 1 d . U . . . H40A_2 H 0.164973 1.043188 0.326303 0.284 Uiso 1 1 calc R U . . . H40B_2 H 0.324505 1.022271 0.359474 0.284 Uiso 1 1 calc R U . . . H40C_2 H 0.115692 1.058951 0.367949 0.284 Uiso 1 1 calc R U . . . C41_2 C 0.6230(13) 0.5054(4) 0.2929(3) 0.134(4) Uani 0.827(10) 1 d DG U P D 1 C42_2 C 0.7911(12) 0.4938(4) 0.3152(2) 0.127(4) Uani 0.827(10) 1 d DG U P D 1 H42_2 H 0.856786 0.537080 0.320917 0.152 Uiso 0.827(10) 1 calc R U P D 1 C43_2 C 0.8630(13) 0.4190(4) 0.3290(2) 0.153(4) Uani 0.827(10) 1 d DG U P D 1 H43_2 H 0.977851 0.411155 0.344261 0.184 Uiso 0.827(10) 1 calc R U P D 1 C44_2 C 0.7669(19) 0.3558(3) 0.3207(3) 0.241(8) Uani 0.827(10) 1 d DG U P D 1 C45_2 C 0.599(2) 0.3673(4) 0.2984(3) 0.305(13) Uani 0.827(10) 1 d DG U P D 1 H45_2 H 0.533122 0.324097 0.292665 0.366 Uiso 0.827(10) 1 calc R U P D 1 C46_2 C 0.5269(15) 0.4421(5) 0.2845(3) 0.226(8) Uani 0.827(10) 1 d DG U P D 1 H46_2 H 0.412054 0.450022 0.269321 0.271 Uiso 0.827(10) 1 calc R U P D 1 C47_2 C 0.863(3) 0.2744(8) 0.3342(5) 0.300(10) Uani 0.827(10) 1 d D U P D 1 C48_2 C 0.950(4) 0.2479(12) 0.2978(6) 0.379(13) Uani 0.827(10) 1 d D U P D 1 H48A_2 H 0.847372 0.251934 0.278430 0.569 Uiso 0.827(10) 1 calc R U P D 1 H48B_2 H 1.058411 0.281352 0.287518 0.569 Uiso 0.827(10) 1 calc R U P D 1 H48C_2 H 0.997925 0.194050 0.304673 0.569 Uiso 0.827(10) 1 calc R U P D 1 C49_2 C 1.025(3) 0.2673(8) 0.3630(5) 0.317(12) Uani 0.827(10) 1 d D U P D 1 H49A_2 H 1.125974 0.305194 0.353482 0.475 Uiso 0.827(10) 1 calc R U P D 1 H49B_2 H 0.972164 0.277252 0.387112 0.475 Uiso 0.827(10) 1 calc R U P D 1 H49C_2 H 1.083600 0.214843 0.367003 0.475 Uiso 0.827(10) 1 calc R U P D 1 C50_2 C 0.697(3) 0.2166(10) 0.3468(7) 0.355(14) Uani 0.827(10) 1 d D U P D 1 H50A_2 H 0.595906 0.223835 0.327108 0.532 Uiso 0.827(10) 1 calc R U P D 1 H50B_2 H 0.750790 0.163442 0.350649 0.532 Uiso 0.827(10) 1 calc R U P D 1 H50C_2 H 0.639354 0.225852 0.370758 0.532 Uiso 0.827(10) 1 calc R U P D 1 C41A_2 C 0.594(4) 0.5086(9) 0.2987(7) 0.110(10) Uani 0.173(10) 1 d DG U P D 2 C42A_2 C 0.740(4) 0.4736(13) 0.3237(8) 0.100(9) Uani 0.173(10) 1 d DG U P D 2 H42A_2 H 0.842133 0.503724 0.330560 0.119 Uiso 0.173(10) 1 calc R U P D 2 C43A_2 C 0.735(4) 0.3945(13) 0.3388(6) 0.110(9) Uani 0.173(10) 1 d DG U P D 2 H43A_2 H 0.834347 0.370593 0.355877 0.132 Uiso 0.173(10) 1 calc R U P D 2 C44A_2 C 0.585(4) 0.3505(9) 0.3288(7) 0.141(13) Uani 0.173(10) 1 d DG U P D 2 C45A_2 C 0.440(4) 0.3855(14) 0.3038(8) 0.129(11) Uani 0.173(10) 1 d DG U P D 2 H45A_2 H 0.337397 0.355376 0.296929 0.155 Uiso 0.173(10) 1 calc R U P D 2 C46A_2 C 0.444(3) 0.4646(15) 0.2887(7) 0.101(8) Uani 0.173(10) 1 d DG U P D 2 H46A_2 H 0.345179 0.488507 0.271611 0.121 Uiso 0.173(10) 1 calc R U P D 2 C47A_2 C 0.583(5) 0.2642(12) 0.3483(8) 0.173(12) Uani 0.173(10) 1 d D U P D 2 C48A_2 C 0.794(6) 0.230(3) 0.3470(13) 0.173(14) Uani 0.173(10) 1 d D U P D 2 H48D_2 H 0.838290 0.236323 0.320407 0.259 Uiso 0.173(10) 1 calc R U P D 2 H48E_2 H 0.882996 0.256978 0.361021 0.259 Uiso 0.173(10) 1 calc R U P D 2 H48F_2 H 0.795470 0.174541 0.358651 0.259 Uiso 0.173(10) 1 calc R U P D 2 C49A_2 C 0.517(7) 0.254(2) 0.3894(8) 0.170(14) Uani 0.173(10) 1 d D U P D 2 H49D_2 H 0.517247 0.198726 0.400950 0.255 Uiso 0.173(10) 1 calc R U P D 2 H49E_2 H 0.606009 0.280914 0.403402 0.255 Uiso 0.173(10) 1 calc R U P D 2 H49F_2 H 0.383764 0.276009 0.390366 0.255 Uiso 0.173(10) 1 calc R U P D 2 C50A_2 C 0.450(7) 0.214(2) 0.3292(11) 0.175(14) Uani 0.173(10) 1 d D U P D 2 H50D_2 H 0.487337 0.218638 0.302399 0.263 Uiso 0.173(10) 1 calc R U P D 2 H50E_2 H 0.463432 0.159593 0.342277 0.263 Uiso 0.173(10) 1 calc R U P D 2 H50F_2 H 0.312943 0.231558 0.330865 0.263 Uiso 0.173(10) 1 calc R U P D 2 O1_101 O 1.3427(7) 0.3157(3) 0.37593(14) 0.098(2) Uiso 0.801(12) 1 d D . P E 1 C1_101 C 1.535(4) 0.333(3) 0.3890(13) 0.51(2) Uiso 0.801(12) 1 d D . P E 1 O1_102 O 1.1869(19) 0.3124(10) 0.2152(4) 0.187(7) Uiso 0.504(17) 1 d D . P F 6 C1_102 C 1.181(3) 0.2621(13) 0.2520(6) 0.197(10) Uiso 0.504(17) 1 d D . P F 6 O1_103 O 1.055(2) 0.3632(9) 0.1744(5) 0.159(8) Uiso 0.392(16) 1 d D . P G 7 C1_103 C 1.210(7) 0.388(5) 0.196(2) 0.37(3) Uiso 0.392(16) 1 d D . P G 7 O1_104 O 1.762(2) 1.3656(8) 0.0962(4) 0.125(5) Uiso 0.414(12) 1 d D . P A 3 C1_104 C 1.961(6) 1.374(6) 0.106(3) 0.54(6) Uiso 0.414(12) 1 d D . P A 3 O1_105 O 0.991(4) 0.3917(13) 0.2268(7) 0.338(14) Uiso 0.64(2) 1 d D . P H 3 C1_105 C 0.806(5) 0.424(2) 0.2089(11) 0.39(2) Uiso 0.64(2) 1 d D . P H 3 O1_106 O 1.548(7) 0.452(4) 0.1722(17) 0.40(3) Uiso 0.44(3) 1 d D . P I 4 C1_106 C 1.548(10) 0.386(4) 0.2042(19) 0.41(4) Uiso 0.44(3) 1 d D . P I 4 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 O1_1 0.096(2) 0.158(4) 0.064(2) 0.021(2) -0.0193(19) -0.029(2) O2_1 0.104(3) 0.151(4) 0.064(2) 0.012(2) -0.0078(19) -0.034(3) N1_1 0.091(3) 0.134(4) 0.055(2) 0.009(2) -0.002(2) -0.026(3) C1_1 0.078(3) 0.121(5) 0.057(3) 0.004(3) -0.006(2) -0.007(3) C2_1 0.085(3) 0.127(5) 0.064(3) 0.001(3) -0.014(2) -0.014(3) C3_1 0.089(3) 0.134(5) 0.056(3) 0.009(3) -0.004(2) -0.028(3) C4_1 0.084(3) 0.126(5) 0.060(3) 0.004(3) -0.010(2) -0.015(3) C5_1 0.089(3) 0.144(5) 0.061(3) 0.009(3) -0.011(3) -0.029(3) C6_1 0.094(3) 0.122(5) 0.055(3) 0.008(3) -0.009(2) -0.016(3) C7_1 0.087(3) 0.121(5) 0.062(3) -0.001(3) -0.010(2) -0.017(3) C8_1 0.085(3) 0.118(5) 0.060(3) 0.007(3) -0.009(2) -0.014(3) C9_1 0.080(3) 0.136(5) 0.062(3) 0.007(3) -0.010(2) -0.021(3) C10_1 0.086(3) 0.131(5) 0.065(3) 0.014(3) -0.009(3) -0.021(3) C11_1 0.092(4) 0.130(5) 0.063(3) 0.007(3) -0.010(3) -0.020(3) C12_1 0.079(3) 0.117(4) 0.063(3) 0.002(3) -0.006(2) -0.016(3) C13_1 0.092(4) 0.123(5) 0.064(3) 0.003(3) -0.010(3) -0.014(3) C14_1 0.083(3) 0.134(5) 0.065(3) 0.011(3) -0.009(3) -0.017(3) C15_1 0.106(4) 0.134(5) 0.068(3) 0.006(3) -0.006(3) -0.023(4) C16_1 0.118(5) 0.154(6) 0.091(4) 0.002(4) -0.022(3) -0.036(4) C17_1 0.117(5) 0.166(7) 0.088(4) -0.009(4) -0.019(3) -0.034(4) C18_1 0.111(5) 0.174(7) 0.128(6) -0.027(5) -0.019(4) -0.038(4) C19_1 0.117(9) 0.166(13) 0.093(8) -0.052(9) -0.010(6) -0.013(8) C20_1 0.092(7) 0.175(12) 0.171(13) -0.069(10) 0.002(7) -0.031(7) C21_1 0.126(11) 0.27(2) 0.25(2) -0.084(16) -0.050(11) -0.045(11) C22_1 0.135(14) 0.34(3) 0.147(14) -0.028(15) -0.005(10) -0.046(14) C23_1 0.40(4) 0.34(4) 0.42(4) -0.10(3) -0.21(3) -0.16(3) C24_1 1.03(13) 0.32(5) 0.34(5) -0.13(4) -0.08(6) -0.24(6) C25_1 0.094(4) 0.150(5) 0.063(3) 0.018(3) -0.008(3) -0.029(4) C26_1 0.080(4) 0.153(5) 0.082(3) 0.015(3) -0.015(3) -0.026(4) C27_1 0.079(4) 0.173(6) 0.092(4) 0.033(4) -0.013(3) -0.029(4) C28_1 0.091(4) 0.199(7) 0.077(4) 0.037(5) -0.013(3) -0.036(5) C29_1 0.088(4) 0.207(7) 0.059(3) 0.023(4) -0.015(3) -0.030(5) C30_1 0.077(4) 0.172(5) 0.061(3) 0.013(3) -0.014(3) -0.033(4) C31_1 0.122(5) 0.148(7) 0.080(5) 0.015(4) -0.019(4) -0.026(5) C32_1 0.158(10) 0.124(11) 0.142(11) -0.051(9) 0.034(9) -0.066(9) C33_1 0.159(12) 0.120(11) 0.113(11) -0.017(9) 0.002(9) -0.036(9) C34_1 0.153(9) 0.158(8) 0.108(6) -0.030(6) -0.013(6) -0.021(7) C35_1 0.116(10) 0.196(15) 0.167(12) -0.061(11) -0.025(8) 0.005(10) C36_1 0.123(10) 0.173(14) 0.152(11) -0.041(10) -0.007(8) -0.023(9) C37_1 0.218(16) 0.201(13) 0.134(11) -0.063(12) -0.005(9) 0.024(12) C38_1 0.28(2) 0.28(3) 0.145(16) -0.050(17) 0.043(15) -0.028(19) C39_1 0.33(2) 0.42(4) 0.136(14) -0.066(19) -0.097(15) 0.01(2) C40_1 0.32(4) 0.199(14) 0.51(5) -0.17(2) 0.07(3) -0.031(17) C41_1 0.109(4) 0.170(6) 0.060(3) 0.000(4) -0.008(3) -0.039(4) C42_1 0.148(6) 0.177(7) 0.068(4) 0.002(5) -0.012(4) -0.053(5) C43_1 0.186(8) 0.186(7) 0.075(4) -0.017(6) -0.020(4) -0.043(6) C44_1 0.178(7) 0.158(6) 0.090(5) 0.000(5) -0.010(4) -0.045(5) C45_1 0.152(6) 0.137(6) 0.069(4) 0.010(4) -0.003(4) -0.036(5) C46_1 0.120(5) 0.145(5) 0.068(4) 0.013(4) -0.009(3) -0.039(4) C47_1 0.232(10) 0.167(7) 0.095(5) -0.018(6) -0.024(6) -0.026(6) C48_1 0.255(14) 0.179(13) 0.163(13) -0.055(11) -0.048(12) 0.012(11) C49_1 0.271(14) 0.158(10) 0.120(10) -0.038(8) -0.028(9) -0.035(9) C50_1 0.281(18) 0.176(12) 0.106(7) -0.001(8) 0.010(9) -0.003(12) C19A_1 0.30(4) 0.34(5) 0.38(5) -0.08(4) -0.19(4) -0.10(3) C20A_1 0.73(8) 0.40(6) 0.47(7) -0.19(5) -0.27(6) -0.09(5) C21A_1 0.50(7) 0.60(6) 0.41(6) -0.25(5) -0.10(5) -0.14(5) C22A_1 0.37(4) 0.41(4) 0.37(5) -0.31(4) 0.07(4) 0.04(3) C23A_1 0.62(7) 0.45(4) 0.30(4) -0.24(4) -0.14(5) 0.18(4) C24A_1 0.31(4) 0.16(2) 0.18(2) -0.089(18) -0.11(2) 0.14(2) C31A_1 0.117(8) 0.148(9) 0.074(7) 0.012(6) -0.025(6) -0.033(7) C32A_1 0.095(11) 0.140(17) 0.051(8) 0.038(8) -0.032(7) -0.005(10) C33A_1 0.15(2) 0.21(3) 0.066(13) -0.012(18) -0.029(11) -0.057(19) C34A_1 0.148(11) 0.164(10) 0.110(8) -0.025(8) -0.016(8) -0.027(9) C35A_1 0.116(17) 0.16(2) 0.130(15) -0.039(14) -0.049(11) -0.032(17) C36A_1 0.090(14) 0.18(2) 0.144(17) -0.034(17) -0.018(12) -0.032(14) C37A_1 0.17(2) 0.27(3) 0.118(15) -0.072(16) -0.042(14) -0.027(18) C38A_1 0.29(6) 0.34(4) 0.13(2) -0.01(3) 0.04(4) 0.04(3) C39A_1 0.18(2) 0.23(4) 0.25(4) -0.12(3) 0.01(2) -0.01(2) C40A_1 0.25(4) 0.42(7) 0.22(5) -0.19(5) -0.05(3) -0.09(4) C47A_1 0.235(12) 0.170(9) 0.102(9) -0.018(9) -0.023(9) -0.022(10) C48A_1 0.25(6) 0.15(3) 0.14(2) 0.00(2) 0.00(2) 0.00(4) C49A_1 0.30(3) 0.33(7) 0.13(5) -0.04(4) 0.04(3) 0.06(3) C50A_1 0.45(7) 0.13(3) 0.31(6) -0.05(4) -0.23(6) 0.04(4) O1_2 0.094(2) 0.134(3) 0.065(2) 0.016(2) -0.0157(18) -0.034(2) O2_2 0.105(3) 0.173(4) 0.072(2) 0.026(2) -0.021(2) -0.063(3) N1_2 0.097(3) 0.137(4) 0.060(2) 0.024(2) -0.018(2) -0.044(3) C1_2 0.084(3) 0.100(4) 0.058(3) -0.001(3) 0.002(2) -0.017(3) C2_2 0.090(3) 0.111(4) 0.066(3) 0.014(3) -0.008(2) -0.033(3) C3_2 0.087(3) 0.089(4) 0.065(3) -0.004(3) -0.004(2) -0.016(3) C4_2 0.084(3) 0.088(4) 0.069(3) -0.005(3) -0.007(2) -0.015(3) C5_2 0.091(3) 0.107(4) 0.062(3) 0.006(3) -0.006(3) -0.025(3) C6_2 0.077(3) 0.088(4) 0.057(3) 0.001(2) -0.003(2) -0.002(3) C7_2 0.082(3) 0.087(4) 0.063(3) 0.003(3) -0.002(2) -0.006(3) C8_2 0.085(3) 0.082(4) 0.061(3) -0.006(3) -0.001(2) -0.011(3) C9_2 0.080(3) 0.103(4) 0.065(3) 0.004(3) -0.007(2) -0.014(3) C10_2 0.089(3) 0.111(4) 0.064(3) 0.001(3) -0.009(2) -0.025(3) C11_2 0.087(3) 0.103(4) 0.062(3) 0.001(3) -0.005(2) -0.018(3) C12_2 0.085(3) 0.087(4) 0.062(3) 0.000(3) -0.009(2) -0.012(3) C13_2 0.092(3) 0.107(4) 0.065(3) 0.001(3) -0.006(3) -0.028(3) C14_2 0.083(3) 0.128(5) 0.070(3) 0.020(3) -0.012(3) -0.031(3) C15_2 0.086(3) 0.108(4) 0.077(3) -0.004(3) -0.001(3) -0.011(3) C16_2 0.084(3) 0.115(5) 0.096(4) -0.007(3) -0.004(3) -0.016(3) C17_2 0.103(4) 0.114(5) 0.095(4) 0.001(4) -0.008(3) -0.025(3) C18_2 0.091(4) 0.106(5) 0.115(5) -0.018(4) -0.007(3) -0.021(3) C19_2 0.116(4) 0.107(5) 0.121(5) -0.007(4) -0.012(4) -0.020(4) C20_2 0.096(4) 0.128(6) 0.131(5) -0.021(4) -0.011(4) -0.024(4) C21_2 0.113(5) 0.115(6) 0.162(7) -0.028(5) -0.010(4) -0.016(4) C22_2 0.116(5) 0.138(6) 0.183(8) -0.061(6) -0.015(5) -0.030(4) C23_2 0.108(5) 0.144(7) 0.289(12) -0.088(7) -0.020(6) -0.017(5) C24_2 0.121(6) 0.233(11) 0.274(12) -0.123(10) -0.016(6) -0.043(6) C25_2 0.091(4) 0.141(5) 0.063(3) 0.015(3) -0.005(3) -0.036(4) C26_2 0.078(3) 0.136(5) 0.069(3) 0.024(3) -0.009(3) -0.023(3) C27_2 0.084(4) 0.164(6) 0.064(3) 0.027(3) -0.018(3) -0.028(4) C28_2 0.101(4) 0.173(6) 0.069(4) 0.017(4) -0.007(3) -0.046(4) C29_2 0.101(4) 0.178(6) 0.065(3) 0.013(4) -0.013(3) -0.047(4) C30_2 0.100(4) 0.149(5) 0.069(3) 0.004(3) -0.011(3) -0.034(4) C31_2 0.101(4) 0.134(5) 0.072(3) 0.011(3) -0.014(3) -0.029(4) C32_2 0.101(4) 0.138(5) 0.064(3) 0.011(3) -0.010(3) -0.030(4) C33_2 0.101(4) 0.146(6) 0.072(4) 0.006(4) -0.015(3) -0.032(4) C34_2 0.131(5) 0.141(5) 0.082(4) 0.008(4) -0.017(3) -0.040(4) C35_2 0.127(5) 0.122(6) 0.110(5) 0.013(4) -0.017(4) -0.031(4) C36_2 0.111(5) 0.139(6) 0.083(4) 0.015(4) -0.009(3) -0.033(4) C37_2 0.165(6) 0.160(6) 0.094(5) -0.002(4) -0.022(4) -0.027(5) C38_2 0.257(10) 0.157(7) 0.093(5) -0.008(5) -0.022(6) 0.013(7) C39_2 0.167(6) 0.278(12) 0.117(6) -0.029(7) -0.038(5) 0.009(7) C40_2 0.247(10) 0.151(7) 0.168(8) -0.019(6) 0.005(8) -0.050(7) C41_2 0.166(8) 0.133(6) 0.098(8) -0.005(6) -0.035(6) -0.034(6) C42_2 0.149(7) 0.140(7) 0.075(6) 0.019(5) -0.016(5) -0.019(6) C43_2 0.198(10) 0.123(7) 0.130(9) -0.002(6) -0.033(8) -0.021(6) C44_2 0.39(2) 0.154(8) 0.167(12) -0.001(8) -0.156(13) -0.052(10) C45_2 0.41(2) 0.145(9) 0.34(2) 0.022(13) -0.23(2) -0.081(12) C46_2 0.301(18) 0.153(8) 0.213(15) 0.006(10) -0.119(14) -0.076(10) C47_2 0.48(3) 0.153(10) 0.260(18) -0.012(12) -0.221(17) -0.024(11) C48_2 0.61(4) 0.229(19) 0.32(2) -0.084(17) -0.22(2) 0.05(2) C49_2 0.51(3) 0.156(12) 0.279(19) -0.015(12) -0.23(2) 0.031(15) C50_2 0.58(3) 0.145(13) 0.33(2) 0.002(14) -0.24(2) -0.071(18) C41A_2 0.15(2) 0.146(11) 0.033(16) -0.003(14) 0.005(15) -0.013(11) C42A_2 0.14(2) 0.137(16) 0.020(13) -0.024(14) 0.015(13) 0.007(14) C43A_2 0.13(2) 0.141(16) 0.055(18) -0.013(14) 0.031(15) 0.024(14) C44A_2 0.16(3) 0.118(15) 0.13(3) 0.005(16) 0.000(18) 0.012(14) C45A_2 0.14(2) 0.134(13) 0.10(2) 0.013(17) 0.018(17) -0.009(16) C46A_2 0.077(17) 0.123(11) 0.09(2) -0.005(14) 0.038(12) 0.011(12) C47A_2 0.31(3) 0.089(15) 0.115(18) -0.023(13) 0.036(19) 0.042(15) C48A_2 0.32(3) 0.08(2) 0.11(2) -0.015(18) 0.05(2) 0.051(17) C49A_2 0.31(3) 0.081(19) 0.118(18) -0.024(14) 0.04(2) 0.04(2) C50A_2 0.33(3) 0.082(18) 0.12(2) -0.032(16) 0.05(2) 0.035(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0022 0.0012 '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 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0081 0.0046 '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 C14_1 N1_1 C13_1 125.4(4) . . ? C14_1 N1_1 C25_1 119.5(5) . . ? C13_1 N1_1 C25_1 115.0(4) . . ? C2_1 C1_1 C12_1 120.1(5) . . ? C2_1 C1_1 C13_1 119.2(5) . . ? C12_1 C1_1 C13_1 120.7(5) . . ? C1_1 C2_1 C3_1 122.0(5) . . ? C1_1 C2_1 H2_1 119.0 . . ? C3_1 C2_1 H2_1 119.0 . . ? C2_1 C3_1 C6_1 118.7(5) . . ? C2_1 C3_1 C4_1 122.8(5) . . ? C6_1 C3_1 C4_1 118.5(4) . . ? C5_1 C4_1 C3_1 119.5(5) . . ? C5_1 C4_1 C15_1 121.9(5) . . ? C3_1 C4_1 C15_1 118.6(5) . . ? C4_1 C5_1 C9_1 122.0(5) . 2_575 ? C4_1 C5_1 H5_1 119.0 . . ? C9_1 C5_1 H5_1 119.0 2_575 . ? C8_1 C6_1 C7_1 119.9(5) 2_575 . ? C8_1 C6_1 C3_1 120.5(5) 2_575 . ? C7_1 C6_1 C3_1 119.7(4) . . ? C6_1 C7_1 C12_1 119.7(5) . . ? C6_1 C7_1 C8_1 119.8(5) . . ? C12_1 C7_1 C8_1 120.5(5) . . ? C9_1 C8_1 C6_1 120.6(5) . 2_575 ? C9_1 C8_1 C7_1 119.0(5) . . ? C6_1 C8_1 C7_1 120.3(5) 2_575 . ? C8_1 C9_1 C10_1 119.7(5) . . ? C8_1 C9_1 C5_1 118.7(5) . 2_575 ? C10_1 C9_1 C5_1 121.4(5) . 2_575 ? C11_1 C10_1 C9_1 121.3(5) . . ? C11_1 C10_1 H10_1 119.4 . . ? C9_1 C10_1 H10_1 119.4 . . ? C10_1 C11_1 C12_1 120.9(5) . . ? C10_1 C11_1 C14_1 120.9(5) . . ? C12_1 C11_1 C14_1 118.2(5) . . ? C1_1 C12_1 C7_1 119.8(5) . . ? C1_1 C12_1 C11_1 121.6(5) . . ? C7_1 C12_1 C11_1 118.5(5) . . ? O1_1 C13_1 N1_1 120.5(5) . . ? O1_1 C13_1 C1_1 124.1(5) . . ? N1_1 C13_1 C1_1 115.4(5) . . ? O2_1 C14_1 N1_1 120.1(5) . . ? O2_1 C14_1 C11_1 121.2(5) . . ? N1_1 C14_1 C11_1 118.6(5) . . ? C4_1 C15_1 C16_1 115.5(5) . . ? C4_1 C15_1 H15A_1 108.4 . . ? C16_1 C15_1 H15A_1 108.4 . . ? C4_1 C15_1 H15B_1 108.4 . . ? C16_1 C15_1 H15B_1 108.4 . . ? H15A_1 C15_1 H15B_1 107.5 . . ? C15_1 C16_1 C17_1 113.5(5) . . ? C15_1 C16_1 H16A_1 108.9 . . ? C17_1 C16_1 H16A_1 108.9 . . ? C15_1 C16_1 H16B_1 108.9 . . ? C17_1 C16_1 H16B_1 108.9 . . ? H16A_1 C16_1 H16B_1 107.7 . . ? C18_1 C17_1 C16_1 110.4(5) . . ? C18_1 C17_1 H17A_1 109.6 . . ? C16_1 C17_1 H17A_1 109.6 . . ? C18_1 C17_1 H17B_1 109.6 . . ? C16_1 C17_1 H17B_1 109.6 . . ? H17A_1 C17_1 H17B_1 108.1 . . ? C19_1 C18_1 C17_1 113.4(8) . . ? C19A_1 C18_1 C17_1 118(2) . . ? C19_1 C18_1 H18A_1 108.9 . . ? C17_1 C18_1 H18A_1 108.9 . . ? C19_1 C18_1 H18B_1 108.9 . . ? C17_1 C18_1 H18B_1 108.9 . . ? H18A_1 C18_1 H18B_1 107.7 . . ? C19A_1 C18_1 H18C_1 107.9 . . ? C17_1 C18_1 H18C_1 107.9 . . ? C19A_1 C18_1 H18D_1 107.9 . . ? C17_1 C18_1 H18D_1 107.9 . . ? H18C_1 C18_1 H18D_1 107.2 . . ? C18_1 C19_1 C20_1 111.3(10) . . ? C18_1 C19_1 H19A_1 109.4 . . ? C20_1 C19_1 H19A_1 109.4 . . ? C18_1 C19_1 H19B_1 109.4 . . ? C20_1 C19_1 H19B_1 109.4 . . ? H19A_1 C19_1 H19B_1 108.0 . . ? C21_1 C20_1 C19_1 114.5(11) . . ? C21_1 C20_1 H20A_1 108.6 . . ? C19_1 C20_1 H20A_1 108.6 . . ? C21_1 C20_1 H20B_1 108.6 . . ? C19_1 C20_1 H20B_1 108.6 . . ? H20A_1 C20_1 H20B_1 107.6 . . ? C22_1 C21_1 C20_1 120.0(14) . . ? C22_1 C21_1 H21A_1 107.3 . . ? C20_1 C21_1 H21A_1 107.3 . . ? C22_1 C21_1 H21B_1 107.3 . . ? C20_1 C21_1 H21B_1 107.3 . . ? H21A_1 C21_1 H21B_1 106.9 . . ? C21_1 C22_1 C23_1 109.0(15) . . ? C21_1 C22_1 H22A_1 109.9 . . ? C23_1 C22_1 H22A_1 109.9 . . ? C21_1 C22_1 H22B_1 109.9 . . ? C23_1 C22_1 H22B_1 109.9 . . ? H22A_1 C22_1 H22B_1 108.3 . . ? C22_1 C23_1 C24_1 111(2) . . ? C22_1 C23_1 H23A_1 109.5 . . ? C24_1 C23_1 H23A_1 109.5 . . ? C22_1 C23_1 H23B_1 109.5 . . ? C24_1 C23_1 H23B_1 109.5 . . ? H23A_1 C23_1 H23B_1 108.1 . . ? C23_1 C24_1 H24A_1 109.5 . . ? C23_1 C24_1 H24B_1 109.5 . . ? H24A_1 C24_1 H24B_1 109.5 . . ? C23_1 C24_1 H24C_1 109.5 . . ? H24A_1 C24_1 H24C_1 109.5 . . ? H24B_1 C24_1 H24C_1 109.5 . . ? C30_1 C25_1 C26_1 124.2(6) . . ? C30_1 C25_1 N1_1 120.9(7) . . ? C26_1 C25_1 N1_1 114.9(6) . . ? C25_1 C26_1 C27_1 115.6(7) . . ? C25_1 C26_1 C31A_1 124.1(12) . . ? C27_1 C26_1 C31A_1 120.1(13) . . ? C25_1 C26_1 C31_1 121.2(8) . . ? C27_1 C26_1 C31_1 123.1(9) . . ? C28_1 C27_1 C26_1 121.0(8) . . ? C28_1 C27_1 H27_1 119.5 . . ? C26_1 C27_1 H27_1 119.5 . . ? C27_1 C28_1 C29_1 121.9(7) . . ? C27_1 C28_1 H28_1 119.1 . . ? C29_1 C28_1 H28_1 119.1 . . ? C28_1 C29_1 C30_1 118.7(8) . . ? C28_1 C29_1 H29_1 120.7 . . ? C30_1 C29_1 H29_1 120.7 . . ? C25_1 C30_1 C29_1 118.5(8) . . ? C25_1 C30_1 C41_1 123.4(6) . . ? C29_1 C30_1 C41_1 118.0(7) . . ? C32_1 C31_1 C36_1 120.0 . . ? C32_1 C31_1 C26_1 121.8(9) . . ? C36_1 C31_1 C26_1 118.1(9) . . ? C31_1 C32_1 C33_1 120.0 . . ? C31_1 C32_1 H32_1 120.0 . . ? C33_1 C32_1 H32_1 120.0 . . ? C34_1 C33_1 C32_1 120.0 . . ? C34_1 C33_1 H33_1 120.0 . . ? C32_1 C33_1 H33_1 120.0 . . ? C33_1 C34_1 C35_1 120.0 . . ? C33_1 C34_1 C37_1 122.6(10) . . ? C35_1 C34_1 C37_1 117.2(10) . . ? C34_1 C35_1 C36_1 120.0 . . ? C34_1 C35_1 H35_1 120.0 . . ? C36_1 C35_1 H35_1 120.0 . . ? C35_1 C36_1 C31_1 120.0 . . ? C35_1 C36_1 H36_1 120.0 . . ? C31_1 C36_1 H36_1 120.0 . . ? C39_1 C37_1 C34_1 112.5(14) . . ? C39_1 C37_1 C40_1 113(2) . . ? C34_1 C37_1 C40_1 106.4(16) . . ? C39_1 C37_1 C38_1 111.9(18) . . ? C34_1 C37_1 C38_1 106.5(14) . . ? C40_1 C37_1 C38_1 106.4(16) . . ? C37_1 C38_1 H38A_1 109.5 . . ? C37_1 C38_1 H38B_1 109.5 . . ? H38A_1 C38_1 H38B_1 109.5 . . ? C37_1 C38_1 H38C_1 109.5 . . ? H38A_1 C38_1 H38C_1 109.5 . . ? H38B_1 C38_1 H38C_1 109.5 . . ? C37_1 C39_1 H39A_1 109.5 . . ? C37_1 C39_1 H39B_1 109.5 . . ? H39A_1 C39_1 H39B_1 109.5 . . ? C37_1 C39_1 H39C_1 109.5 . . ? H39A_1 C39_1 H39C_1 109.5 . . ? H39B_1 C39_1 H39C_1 109.5 . . ? C37_1 C40_1 H40A_1 109.5 . . ? C37_1 C40_1 H40B_1 109.5 . . ? H40A_1 C40_1 H40B_1 109.5 . . ? C37_1 C40_1 H40C_1 109.5 . . ? H40A_1 C40_1 H40C_1 109.5 . . ? H40B_1 C40_1 H40C_1 109.5 . . ? C42_1 C41_1 C46_1 114.4(9) . . ? C42_1 C41_1 C30_1 123.9(7) . . ? C46_1 C41_1 C30_1 121.6(7) . . ? C43_1 C42_1 C41_1 123.8(9) . . ? C43_1 C42_1 H42_1 118.1 . . ? C41_1 C42_1 H42_1 118.1 . . ? C42_1 C43_1 C44_1 119.6(9) . . ? C42_1 C43_1 H43_1 120.2 . . ? C44_1 C43_1 H43_1 120.2 . . ? C43_1 C44_1 C45_1 119.1(10) . . ? C43_1 C44_1 C47A_1 116(2) . . ? C45_1 C44_1 C47A_1 125(2) . . ? C43_1 C44_1 C47_1 120.2(11) . . ? C45_1 C44_1 C47_1 120.7(11) . . ? C46_1 C45_1 C44_1 120.3(9) . . ? C46_1 C45_1 H45_1 119.9 . . ? C44_1 C45_1 H45_1 119.9 . . ? C45_1 C46_1 C41_1 122.8(8) . . ? C45_1 C46_1 H46_1 118.6 . . ? C41_1 C46_1 H46_1 118.6 . . ? C48_1 C47_1 C44_1 115.8(12) . . ? C48_1 C47_1 C50_1 105.1(14) . . ? C44_1 C47_1 C50_1 111.5(10) . . ? C48_1 C47_1 C49_1 107.8(12) . . ? C44_1 C47_1 C49_1 107.7(13) . . ? C50_1 C47_1 C49_1 108.7(12) . . ? C47_1 C48_1 H48A_1 109.5 . . ? C47_1 C48_1 H48B_1 109.5 . . ? H48A_1 C48_1 H48B_1 109.5 . . ? C47_1 C48_1 H48C_1 109.5 . . ? H48A_1 C48_1 H48C_1 109.5 . . ? H48B_1 C48_1 H48C_1 109.5 . . ? C47_1 C49_1 H49A_1 109.5 . . ? C47_1 C49_1 H49B_1 109.5 . . ? H49A_1 C49_1 H49B_1 109.5 . . ? C47_1 C49_1 H49C_1 109.5 . . ? H49A_1 C49_1 H49C_1 109.5 . . ? H49B_1 C49_1 H49C_1 109.5 . . ? C47_1 C50_1 H50A_1 109.5 . . ? C47_1 C50_1 H50B_1 109.5 . . ? H50A_1 C50_1 H50B_1 109.5 . . ? C47_1 C50_1 H50C_1 109.5 . . ? H50A_1 C50_1 H50C_1 109.5 . . ? H50B_1 C50_1 H50C_1 109.5 . . ? C20A_1 C19A_1 C18_1 114(2) . . ? C20A_1 C19A_1 H19C_1 108.8 . . ? C18_1 C19A_1 H19C_1 108.8 . . ? C20A_1 C19A_1 H19D_1 108.8 . . ? C18_1 C19A_1 H19D_1 108.8 . . ? H19C_1 C19A_1 H19D_1 107.7 . . ? C19A_1 C20A_1 C21A_1 115(2) . . ? C19A_1 C20A_1 H20C_1 108.6 . . ? C21A_1 C20A_1 H20C_1 108.6 . . ? C19A_1 C20A_1 H20D_1 108.6 . . ? C21A_1 C20A_1 H20D_1 108.6 . . ? H20C_1 C20A_1 H20D_1 107.6 . . ? C22A_1 C21A_1 C20A_1 114(2) . . ? C22A_1 C21A_1 H21C_1 108.6 . . ? C20A_1 C21A_1 H21C_1 108.6 . . ? C22A_1 C21A_1 H21D_1 108.6 . . ? C20A_1 C21A_1 H21D_1 108.6 . . ? H21C_1 C21A_1 H21D_1 107.6 . . ? C21A_1 C22A_1 C23A_1 111(2) . . ? C21A_1 C22A_1 H22C_1 109.4 . . ? C23A_1 C22A_1 H22C_1 109.4 . . ? C21A_1 C22A_1 H22D_1 109.4 . . ? C23A_1 C22A_1 H22D_1 109.4 . . ? H22C_1 C22A_1 H22D_1 108.0 . . ? C22A_1 C23A_1 C24A_1 112.2(18) . . ? C22A_1 C23A_1 H23C_1 109.2 . . ? C24A_1 C23A_1 H23C_1 109.2 . . ? C22A_1 C23A_1 H23D_1 109.2 . . ? C24A_1 C23A_1 H23D_1 109.2 . . ? H23C_1 C23A_1 H23D_1 107.9 . . ? C23A_1 C24A_1 H24D_1 109.5 . . ? C23A_1 C24A_1 H24E_1 109.5 . . ? H24D_1 C24A_1 H24E_1 109.5 . . ? C23A_1 C24A_1 H24F_1 109.5 . . ? H24D_1 C24A_1 H24F_1 109.5 . . ? H24E_1 C24A_1 H24F_1 109.5 . . ? C32A_1 C31A_1 C36A_1 120.0 . . ? C32A_1 C31A_1 C26_1 114.7(16) . . ? C36A_1 C31A_1 C26_1 125.3(16) . . ? C31A_1 C32A_1 C33A_1 120.0 . . ? C31A_1 C32A_1 H32A_1 120.0 . . ? C33A_1 C32A_1 H32A_1 120.0 . . ? C34A_1 C33A_1 C32A_1 120.0 . . ? C34A_1 C33A_1 H33A_1 120.0 . . ? C32A_1 C33A_1 H33A_1 120.0 . . ? C35A_1 C34A_1 C33A_1 120.0 . . ? C35A_1 C34A_1 C37A_1 117.9(15) . . ? C33A_1 C34A_1 C37A_1 122.1(15) . . ? C34A_1 C35A_1 C36A_1 120.0 . . ? C34A_1 C35A_1 H35A_1 120.0 . . ? C36A_1 C35A_1 H35A_1 120.0 . . ? C35A_1 C36A_1 C31A_1 120.0 . . ? C35A_1 C36A_1 H36A_1 120.0 . . ? C31A_1 C36A_1 H36A_1 120.0 . . ? C39A_1 C37A_1 C34A_1 109.6(19) . . ? C39A_1 C37A_1 C40A_1 113(3) . . ? C34A_1 C37A_1 C40A_1 109(2) . . ? C39A_1 C37A_1 C38A_1 117(3) . . ? C34A_1 C37A_1 C38A_1 102.9(19) . . ? C40A_1 C37A_1 C38A_1 105(2) . . ? C37A_1 C38A_1 H38D_1 109.5 . . ? C37A_1 C38A_1 H38E_1 109.5 . . ? H38D_1 C38A_1 H38E_1 109.5 . . ? C37A_1 C38A_1 H38F_1 109.5 . . ? H38D_1 C38A_1 H38F_1 109.5 . . ? H38E_1 C38A_1 H38F_1 109.5 . . ? C37A_1 C39A_1 H39D_1 109.5 . . ? C37A_1 C39A_1 H39E_1 109.5 . . ? H39D_1 C39A_1 H39E_1 109.5 . . ? C37A_1 C39A_1 H39F_1 109.5 . . ? H39D_1 C39A_1 H39F_1 109.5 . . ? H39E_1 C39A_1 H39F_1 109.5 . . ? C37A_1 C40A_1 H40D_1 109.5 . . ? C37A_1 C40A_1 H40E_1 109.5 . . ? H40D_1 C40A_1 H40E_1 109.5 . . ? C37A_1 C40A_1 H40F_1 109.5 . . ? H40D_1 C40A_1 H40F_1 109.5 . . ? H40E_1 C40A_1 H40F_1 109.5 . . ? C48A_1 C47A_1 C44_1 107(3) . . ? C48A_1 C47A_1 C50A_1 106(3) . . ? C44_1 C47A_1 C50A_1 111(3) . . ? C48A_1 C47A_1 C49A_1 109(3) . . ? C44_1 C47A_1 C49A_1 112(4) . . ? C50A_1 C47A_1 C49A_1 111(3) . . ? C47A_1 C48A_1 H48D_1 109.5 . . ? C47A_1 C48A_1 H48E_1 109.5 . . ? H48D_1 C48A_1 H48E_1 109.5 . . ? C47A_1 C48A_1 H48F_1 109.5 . . ? H48D_1 C48A_1 H48F_1 109.5 . . ? H48E_1 C48A_1 H48F_1 109.5 . . ? C47A_1 C49A_1 H49D_1 109.5 . . ? C47A_1 C49A_1 H49E_1 109.5 . . ? H49D_1 C49A_1 H49E_1 109.5 . . ? C47A_1 C49A_1 H49F_1 109.5 . . ? H49D_1 C49A_1 H49F_1 109.5 . . ? H49E_1 C49A_1 H49F_1 109.5 . . ? C47A_1 C50A_1 H50D_1 109.5 . . ? C47A_1 C50A_1 H50E_1 109.5 . . ? H50D_1 C50A_1 H50E_1 109.5 . . ? C47A_1 C50A_1 H50F_1 109.5 . . ? H50D_1 C50A_1 H50F_1 109.5 . . ? H50E_1 C50A_1 H50F_1 109.5 . . ? C14_2 N1_2 C13_2 124.5(4) . . ? C14_2 N1_2 C25_2 117.5(4) . . ? C13_2 N1_2 C25_2 117.9(4) . . ? C2_2 C1_2 C12_2 120.6(5) . . ? C2_2 C1_2 C13_2 119.8(5) . . ? C12_2 C1_2 C13_2 119.6(5) . . ? C1_2 C2_2 C3_2 123.4(5) . . ? C1_2 C2_2 H2_2 118.3 . . ? C3_2 C2_2 H2_2 118.3 . . ? C2_2 C3_2 C6_2 117.1(4) . . ? C2_2 C3_2 C4_2 123.6(5) . . ? C6_2 C3_2 C4_2 119.3(4) . . ? C5_2 C4_2 C3_2 118.6(5) . . ? C5_2 C4_2 C15_2 122.3(5) . . ? C3_2 C4_2 C15_2 119.1(4) . . ? C4_2 C5_2 C9_2 122.8(5) . 2_666 ? C4_2 C5_2 H5_2 118.6 . . ? C9_2 C5_2 H5_2 118.6 2_666 . ? C8_2 C6_2 C7_2 119.7(4) 2_666 . ? C8_2 C6_2 C3_2 120.2(5) 2_666 . ? C7_2 C6_2 C3_2 120.1(4) . . ? C8_2 C7_2 C6_2 120.1(4) . . ? C8_2 C7_2 C12_2 119.1(4) . . ? C6_2 C7_2 C12_2 120.8(4) . . ? C9_2 C8_2 C6_2 120.5(5) . 2_666 ? C9_2 C8_2 C7_2 119.3(4) . . ? C6_2 C8_2 C7_2 120.2(4) 2_666 . ? C8_2 C9_2 C10_2 119.7(5) . . ? C8_2 C9_2 C5_2 118.5(4) . 2_666 ? C10_2 C9_2 C5_2 121.8(5) . 2_666 ? C11_2 C10_2 C9_2 121.6(5) . . ? C11_2 C10_2 H10_2 119.2 . . ? C9_2 C10_2 H10_2 119.2 . . ? C10_2 C11_2 C12_2 119.7(5) . . ? C10_2 C11_2 C14_2 119.6(5) . . ? C12_2 C11_2 C14_2 120.7(5) . . ? C11_2 C12_2 C1_2 121.4(5) . . ? C11_2 C12_2 C7_2 120.7(5) . . ? C1_2 C12_2 C7_2 117.9(4) . . ? O1_2 C13_2 N1_2 119.6(5) . . ? O1_2 C13_2 C1_2 123.4(5) . . ? N1_2 C13_2 C1_2 117.0(4) . . ? O2_2 C14_2 N1_2 119.8(5) . . ? O2_2 C14_2 C11_2 123.4(5) . . ? N1_2 C14_2 C11_2 116.8(5) . . ? C4_2 C15_2 C16_2 114.3(4) . . ? C4_2 C15_2 H15A_2 108.7 . . ? C16_2 C15_2 H15A_2 108.7 . . ? C4_2 C15_2 H15B_2 108.7 . . ? C16_2 C15_2 H15B_2 108.7 . . ? H15A_2 C15_2 H15B_2 107.6 . . ? C17_2 C16_2 C15_2 113.1(5) . . ? C17_2 C16_2 H16A_2 109.0 . . ? C15_2 C16_2 H16A_2 109.0 . . ? C17_2 C16_2 H16B_2 109.0 . . ? C15_2 C16_2 H16B_2 109.0 . . ? H16A_2 C16_2 H16B_2 107.8 . . ? C16_2 C17_2 C18_2 109.2(5) . . ? C16_2 C17_2 H17A_2 109.8 . . ? C18_2 C17_2 H17A_2 109.8 . . ? C16_2 C17_2 H17B_2 109.8 . . ? C18_2 C17_2 H17B_2 109.8 . . ? H17A_2 C17_2 H17B_2 108.3 . . ? C19_2 C18_2 C17_2 114.7(5) . . ? C19_2 C18_2 H18A_2 108.6 . . ? C17_2 C18_2 H18A_2 108.6 . . ? C19_2 C18_2 H18B_2 108.6 . . ? C17_2 C18_2 H18B_2 108.6 . . ? H18A_2 C18_2 H18B_2 107.6 . . ? C18_2 C19_2 C20_2 113.7(6) . . ? C18_2 C19_2 H19A_2 108.8 . . ? C20_2 C19_2 H19A_2 108.8 . . ? C18_2 C19_2 H19B_2 108.8 . . ? C20_2 C19_2 H19B_2 108.8 . . ? H19A_2 C19_2 H19B_2 107.7 . . ? C21_2 C20_2 C19_2 117.3(6) . . ? C21_2 C20_2 H20A_2 108.0 . . ? C19_2 C20_2 H20A_2 108.0 . . ? C21_2 C20_2 H20B_2 108.0 . . ? C19_2 C20_2 H20B_2 108.0 . . ? H20A_2 C20_2 H20B_2 107.2 . . ? C20_2 C21_2 C22_2 116.1(7) . . ? C20_2 C21_2 H21A_2 108.3 . . ? C22_2 C21_2 H21A_2 108.3 . . ? C20_2 C21_2 H21B_2 108.3 . . ? C22_2 C21_2 H21B_2 108.3 . . ? H21A_2 C21_2 H21B_2 107.4 . . ? C23_2 C22_2 C21_2 118.0(8) . . ? C23_2 C22_2 H22A_2 107.8 . . ? C21_2 C22_2 H22A_2 107.8 . . ? C23_2 C22_2 H22B_2 107.8 . . ? C21_2 C22_2 H22B_2 107.8 . . ? H22A_2 C22_2 H22B_2 107.1 . . ? C22_2 C23_2 C24_2 117.3(10) . . ? C22_2 C23_2 H23A_2 108.0 . . ? C24_2 C23_2 H23A_2 108.0 . . ? C22_2 C23_2 H23B_2 108.0 . . ? C24_2 C23_2 H23B_2 108.0 . . ? H23A_2 C23_2 H23B_2 107.2 . . ? C23_2 C24_2 H24A_2 109.5 . . ? C23_2 C24_2 H24B_2 109.5 . . ? H24A_2 C24_2 H24B_2 109.5 . . ? C23_2 C24_2 H24C_2 109.5 . . ? H24A_2 C24_2 H24C_2 109.5 . . ? H24B_2 C24_2 H24C_2 109.5 . . ? C30_2 C25_2 C26_2 122.4(6) . . ? C30_2 C25_2 N1_2 118.7(6) . . ? C26_2 C25_2 N1_2 118.8(7) . . ? C25_2 C26_2 C27_2 117.3(7) . . ? C25_2 C26_2 C31_2 122.6(6) . . ? C27_2 C26_2 C31_2 120.0(7) . . ? C28_2 C27_2 C26_2 120.6(7) . . ? C28_2 C27_2 H27_2 119.7 . . ? C26_2 C27_2 H27_2 119.7 . . ? C29_2 C28_2 C27_2 119.9(7) . . ? C29_2 C28_2 H28_2 120.1 . . ? C27_2 C28_2 H28_2 120.1 . . ? C28_2 C29_2 C30_2 120.5(8) . . ? C28_2 C29_2 H29_2 119.7 . . ? C30_2 C29_2 H29_2 119.7 . . ? C25_2 C30_2 C29_2 119.2(7) . . ? C25_2 C30_2 C41A_2 115.5(11) . . ? C29_2 C30_2 C41A_2 125.2(12) . . ? C25_2 C30_2 C41_2 125.1(6) . . ? C29_2 C30_2 C41_2 115.6(8) . . ? C36_2 C31_2 C32_2 118.2(8) . . ? C36_2 C31_2 C26_2 120.3(7) . . ? C32_2 C31_2 C26_2 121.1(7) . . ? C33_2 C32_2 C31_2 119.6(7) . . ? C33_2 C32_2 H32_2 120.2 . . ? C31_2 C32_2 H32_2 120.2 . . ? C34_2 C33_2 C32_2 122.7(7) . . ? C34_2 C33_2 H33_2 118.6 . . ? C32_2 C33_2 H33_2 118.6 . . ? C33_2 C34_2 C35_2 117.9(9) . . ? C33_2 C34_2 C37_2 121.0(8) . . ? C35_2 C34_2 C37_2 121.1(8) . . ? C34_2 C35_2 C36_2 120.3(8) . . ? C34_2 C35_2 H35_2 119.8 . . ? C36_2 C35_2 H35_2 119.8 . . ? C31_2 C36_2 C35_2 121.2(7) . . ? C31_2 C36_2 H36_2 119.4 . . ? C35_2 C36_2 H36_2 119.4 . . ? C40_2 C37_2 C38_2 112.0(8) . . ? C40_2 C37_2 C34_2 115.2(8) . . ? C38_2 C37_2 C34_2 109.6(7) . . ? C40_2 C37_2 C39_2 104.0(9) . . ? C38_2 C37_2 C39_2 106.7(7) . . ? C34_2 C37_2 C39_2 109.0(7) . . ? C37_2 C38_2 H38A_2 109.5 . . ? C37_2 C38_2 H38B_2 109.5 . . ? H38A_2 C38_2 H38B_2 109.5 . . ? C37_2 C38_2 H38C_2 109.5 . . ? H38A_2 C38_2 H38C_2 109.5 . . ? H38B_2 C38_2 H38C_2 109.5 . . ? C37_2 C39_2 H39A_2 109.5 . . ? C37_2 C39_2 H39B_2 109.5 . . ? H39A_2 C39_2 H39B_2 109.5 . . ? C37_2 C39_2 H39C_2 109.5 . . ? H39A_2 C39_2 H39C_2 109.5 . . ? H39B_2 C39_2 H39C_2 109.5 . . ? C37_2 C40_2 H40A_2 109.5 . . ? C37_2 C40_2 H40B_2 109.5 . . ? H40A_2 C40_2 H40B_2 109.5 . . ? C37_2 C40_2 H40C_2 109.5 . . ? H40A_2 C40_2 H40C_2 109.5 . . ? H40B_2 C40_2 H40C_2 109.5 . . ? C42_2 C41_2 C46_2 120.0 . . ? C42_2 C41_2 C30_2 117.1(6) . . ? C46_2 C41_2 C30_2 122.8(6) . . ? C41_2 C42_2 C43_2 120.0 . . ? C41_2 C42_2 H42_2 120.0 . . ? C43_2 C42_2 H42_2 120.0 . . ? C44_2 C43_2 C42_2 120.0 . . ? C44_2 C43_2 H43_2 120.0 . . ? C42_2 C43_2 H43_2 120.0 . . ? C45_2 C44_2 C43_2 120.0 . . ? C45_2 C44_2 C47_2 122.3(8) . . ? C43_2 C44_2 C47_2 117.6(8) . . ? C44_2 C45_2 C46_2 120.0 . . ? C44_2 C45_2 H45_2 120.0 . . ? C46_2 C45_2 H45_2 120.0 . . ? C45_2 C46_2 C41_2 120.0 . . ? C45_2 C46_2 H46_2 120.0 . . ? C41_2 C46_2 H46_2 120.0 . . ? C49_2 C47_2 C50_2 113.0(13) . . ? C49_2 C47_2 C44_2 117.3(11) . . ? C50_2 C47_2 C44_2 107.7(13) . . ? C49_2 C47_2 C48_2 107.5(13) . . ? C50_2 C47_2 C48_2 103.1(13) . . ? C44_2 C47_2 C48_2 107.0(12) . . ? C47_2 C48_2 H48A_2 109.5 . . ? C47_2 C48_2 H48B_2 109.5 . . ? H48A_2 C48_2 H48B_2 109.5 . . ? C47_2 C48_2 H48C_2 109.5 . . ? H48A_2 C48_2 H48C_2 109.5 . . ? H48B_2 C48_2 H48C_2 109.5 . . ? C47_2 C49_2 H49A_2 109.5 . . ? C47_2 C49_2 H49B_2 109.5 . . ? H49A_2 C49_2 H49B_2 109.5 . . ? C47_2 C49_2 H49C_2 109.5 . . ? H49A_2 C49_2 H49C_2 109.5 . . ? H49B_2 C49_2 H49C_2 109.5 . . ? C47_2 C50_2 H50A_2 109.5 . . ? C47_2 C50_2 H50B_2 109.5 . . ? H50A_2 C50_2 H50B_2 109.5 . . ? C47_2 C50_2 H50C_2 109.5 . . ? H50A_2 C50_2 H50C_2 109.5 . . ? H50B_2 C50_2 H50C_2 109.5 . . ? C42A_2 C41A_2 C46A_2 120.0 . . ? C42A_2 C41A_2 C30_2 134.0(19) . . ? C46A_2 C41A_2 C30_2 106.0(19) . . ? C41A_2 C42A_2 C43A_2 120.0 . . ? C41A_2 C42A_2 H42A_2 120.0 . . ? C43A_2 C42A_2 H42A_2 120.0 . . ? C44A_2 C43A_2 C42A_2 120.0 . . ? C44A_2 C43A_2 H43A_2 120.0 . . ? C42A_2 C43A_2 H43A_2 120.0 . . ? C43A_2 C44A_2 C45A_2 120.0 . . ? C43A_2 C44A_2 C47A_2 117.0(17) . . ? C45A_2 C44A_2 C47A_2 122.9(17) . . ? C46A_2 C45A_2 C44A_2 120.0 . . ? C46A_2 C45A_2 H45A_2 120.0 . . ? C44A_2 C45A_2 H45A_2 120.0 . . ? C45A_2 C46A_2 C41A_2 120.0 . . ? C45A_2 C46A_2 H46A_2 120.0 . . ? C41A_2 C46A_2 H46A_2 120.0 . . ? C49A_2 C47A_2 C44A_2 111.5(19) . . ? C49A_2 C47A_2 C50A_2 106.4(18) . . ? C44A_2 C47A_2 C50A_2 115(2) . . ? C49A_2 C47A_2 C48A_2 109.2(18) . . ? C44A_2 C47A_2 C48A_2 108(2) . . ? C50A_2 C47A_2 C48A_2 106.6(18) . . ? C47A_2 C48A_2 H48D_2 109.5 . . ? C47A_2 C48A_2 H48E_2 109.5 . . ? H48D_2 C48A_2 H48E_2 109.5 . . ? C47A_2 C48A_2 H48F_2 109.5 . . ? H48D_2 C48A_2 H48F_2 109.5 . . ? H48E_2 C48A_2 H48F_2 109.5 . . ? C47A_2 C49A_2 H49D_2 109.5 . . ? C47A_2 C49A_2 H49E_2 109.5 . . ? H49D_2 C49A_2 H49E_2 109.5 . . ? C47A_2 C49A_2 H49F_2 109.5 . . ? H49D_2 C49A_2 H49F_2 109.5 . . ? H49E_2 C49A_2 H49F_2 109.5 . . ? C47A_2 C50A_2 H50D_2 109.5 . . ? C47A_2 C50A_2 H50E_2 109.5 . . ? H50D_2 C50A_2 H50E_2 109.5 . . ? C47A_2 C50A_2 H50F_2 109.5 . . ? H50D_2 C50A_2 H50F_2 109.5 . . ? H50E_2 C50A_2 H50F_2 109.5 . . ? 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 O1_1 C13_1 1.197(6) . ? O2_1 C14_1 1.223(6) . ? N1_1 C14_1 1.375(7) . ? N1_1 C13_1 1.423(7) . ? N1_1 C25_1 1.462(7) . ? C1_1 C2_1 1.374(7) . ? C1_1 C12_1 1.411(7) . ? C1_1 C13_1 1.476(7) . ? C2_1 C3_1 1.390(7) . ? C2_1 H2_1 0.9500 . ? C3_1 C6_1 1.439(7) . ? C3_1 C4_1 1.443(7) . ? C4_1 C5_1 1.366(7) . ? C4_1 C15_1 1.486(7) . ? C5_1 C9_1 1.444(7) 2_575 ? C5_1 H5_1 0.9500 . ? C6_1 C8_1 1.402(7) 2_575 ? C6_1 C7_1 1.406(7) . ? C7_1 C12_1 1.413(7) . ? C7_1 C8_1 1.415(7) . ? C8_1 C9_1 1.396(7) . ? C9_1 C10_1 1.419(7) . ? C10_1 C11_1 1.343(7) . ? C10_1 H10_1 0.9500 . ? C11_1 C12_1 1.422(7) . ? C11_1 C14_1 1.479(7) . ? C15_1 C16_1 1.519(8) . ? C15_1 H15A_1 0.9900 . ? C15_1 H15B_1 0.9900 . ? C16_1 C17_1 1.532(8) . ? C16_1 H16A_1 0.9900 . ? C16_1 H16B_1 0.9900 . ? C17_1 C18_1 1.525(9) . ? C17_1 H17A_1 0.9900 . ? C17_1 H17B_1 0.9900 . ? C18_1 C19_1 1.509(14) . ? C18_1 C19A_1 1.515(18) . ? C18_1 H18A_1 0.9900 . ? C18_1 H18B_1 0.9900 . ? C18_1 H18C_1 0.9900 . ? C18_1 H18D_1 0.9900 . ? C19_1 C20_1 1.514(13) . ? C19_1 H19A_1 0.9900 . ? C19_1 H19B_1 0.9900 . ? C20_1 C21_1 1.512(12) . ? C20_1 H20A_1 0.9900 . ? C20_1 H20B_1 0.9900 . ? C21_1 C22_1 1.502(14) . ? C21_1 H21A_1 0.9900 . ? C21_1 H21B_1 0.9900 . ? C22_1 C23_1 1.522(15) . ? C22_1 H22A_1 0.9900 . ? C22_1 H22B_1 0.9900 . ? C23_1 C24_1 1.534(16) . ? C23_1 H23A_1 0.9900 . ? C23_1 H23B_1 0.9900 . ? C24_1 H24A_1 0.9800 . ? C24_1 H24B_1 0.9800 . ? C24_1 H24C_1 0.9800 . ? C25_1 C30_1 1.354(9) . ? C25_1 C26_1 1.401(9) . ? C26_1 C27_1 1.416(8) . ? C26_1 C31A_1 1.454(14) . ? C26_1 C31_1 1.504(10) . ? C27_1 C28_1 1.359(10) . ? C27_1 H27_1 0.9500 . ? C28_1 C29_1 1.383(11) . ? C28_1 H28_1 0.9500 . ? C29_1 C30_1 1.413(9) . ? C29_1 H29_1 0.9500 . ? C30_1 C41_1 1.458(10) . ? C31_1 C32_1 1.3900 . ? C31_1 C36_1 1.3900 . ? C32_1 C33_1 1.3900 . ? C32_1 H32_1 0.9500 . ? C33_1 C34_1 1.3900 . ? C33_1 H33_1 0.9500 . ? C34_1 C35_1 1.3900 . ? C34_1 C37_1 1.534(14) . ? C35_1 C36_1 1.3900 . ? C35_1 H35_1 0.9500 . ? C36_1 H36_1 0.9500 . ? C37_1 C39_1 1.41(2) . ? C37_1 C40_1 1.61(2) . ? C37_1 C38_1 1.64(2) . ? C38_1 H38A_1 0.9800 . ? C38_1 H38B_1 0.9800 . ? C38_1 H38C_1 0.9800 . ? C39_1 H39A_1 0.9800 . ? C39_1 H39B_1 0.9800 . ? C39_1 H39C_1 0.9800 . ? C40_1 H40A_1 0.9800 . ? C40_1 H40B_1 0.9800 . ? C40_1 H40C_1 0.9800 . ? C41_1 C42_1 1.398(10) . ? C41_1 C46_1 1.410(9) . ? C42_1 C43_1 1.348(11) . ? C42_1 H42_1 0.9500 . ? C43_1 C44_1 1.374(11) . ? C43_1 H43_1 0.9500 . ? C44_1 C45_1 1.391(10) . ? C44_1 C47A_1 1.48(2) . ? C44_1 C47_1 1.485(13) . ? C45_1 C46_1 1.340(9) . ? C45_1 H45_1 0.9500 . ? C46_1 H46_1 0.9500 . ? C47_1 C48_1 1.482(18) . ? C47_1 C50_1 1.566(16) . ? C47_1 C49_1 1.58(2) . ? C48_1 H48A_1 0.9800 . ? C48_1 H48B_1 0.9800 . ? C48_1 H48C_1 0.9800 . ? C49_1 H49A_1 0.9800 . ? C49_1 H49B_1 0.9800 . ? C49_1 H49C_1 0.9800 . ? C50_1 H50A_1 0.9800 . ? C50_1 H50B_1 0.9800 . ? C50_1 H50C_1 0.9800 . ? C19A_1 C20A_1 1.513(15) . ? C19A_1 H19C_1 0.9900 . ? C19A_1 H19D_1 0.9900 . ? C20A_1 C21A_1 1.519(15) . ? C20A_1 H20C_1 0.9900 . ? C20A_1 H20D_1 0.9900 . ? C21A_1 C22A_1 1.504(16) . ? C21A_1 H21C_1 0.9900 . ? C21A_1 H21D_1 0.9900 . ? C22A_1 C23A_1 1.522(16) . ? C22A_1 H22C_1 0.9900 . ? C22A_1 H22D_1 0.9900 . ? C23A_1 C24A_1 1.546(16) . ? C23A_1 H23C_1 0.9900 . ? C23A_1 H23D_1 0.9900 . ? C24A_1 H24D_1 0.9800 . ? C24A_1 H24E_1 0.9800 . ? C24A_1 H24F_1 0.9800 . ? C31A_1 C32A_1 1.3900 . ? C31A_1 C36A_1 1.3900 . ? C32A_1 C33A_1 1.3900 . ? C32A_1 H32A_1 0.9500 . ? C33A_1 C34A_1 1.3900 . ? C33A_1 H33A_1 0.9500 . ? C34A_1 C35A_1 1.3900 . ? C34A_1 C37A_1 1.534(18) . ? C35A_1 C36A_1 1.3900 . ? C35A_1 H35A_1 0.9500 . ? C36A_1 H36A_1 0.9500 . ? C37A_1 C39A_1 1.41(3) . ? C37A_1 C40A_1 1.61(3) . ? C37A_1 C38A_1 1.64(2) . ? C38A_1 H38D_1 0.9800 . ? C38A_1 H38E_1 0.9800 . ? C38A_1 H38F_1 0.9800 . ? C39A_1 H39D_1 0.9800 . ? C39A_1 H39E_1 0.9800 . ? C39A_1 H39F_1 0.9800 . ? C40A_1 H40D_1 0.9800 . ? C40A_1 H40E_1 0.9800 . ? C40A_1 H40F_1 0.9800 . ? C47A_1 C48A_1 1.48(2) . ? C47A_1 C50A_1 1.56(2) . ? C47A_1 C49A_1 1.57(3) . ? C48A_1 H48D_1 0.9800 . ? C48A_1 H48E_1 0.9800 . ? C48A_1 H48F_1 0.9800 . ? C49A_1 H49D_1 0.9800 . ? C49A_1 H49E_1 0.9800 . ? C49A_1 H49F_1 0.9800 . ? C50A_1 H50D_1 0.9800 . ? C50A_1 H50E_1 0.9800 . ? C50A_1 H50F_1 0.9800 . ? O1_2 C13_2 1.216(6) . ? O2_2 C14_2 1.217(6) . ? N1_2 C14_2 1.391(6) . ? N1_2 C13_2 1.399(6) . ? N1_2 C25_2 1.474(7) . ? C1_2 C2_2 1.373(7) . ? C1_2 C12_2 1.403(7) . ? C1_2 C13_2 1.462(7) . ? C2_2 C3_2 1.408(7) . ? C2_2 H2_2 0.9500 . ? C3_2 C6_2 1.419(7) . ? C3_2 C4_2 1.429(7) . ? C4_2 C5_2 1.366(7) . ? C4_2 C15_2 1.488(7) . ? C5_2 C9_2 1.426(7) 2_666 ? C5_2 H5_2 0.9500 . ? C6_2 C8_2 1.408(6) 2_666 ? C6_2 C7_2 1.419(7) . ? C7_2 C8_2 1.417(7) . ? C7_2 C12_2 1.428(7) . ? C8_2 C9_2 1.385(7) . ? C9_2 C10_2 1.421(7) . ? C10_2 C11_2 1.363(7) . ? C10_2 H10_2 0.9500 . ? C11_2 C12_2 1.379(7) . ? C11_2 C14_2 1.458(7) . ? C15_2 C16_2 1.557(7) . ? C15_2 H15A_2 0.9900 . ? C15_2 H15B_2 0.9900 . ? C16_2 C17_2 1.524(7) . ? C16_2 H16A_2 0.9900 . ? C16_2 H16B_2 0.9900 . ? C17_2 C18_2 1.532(8) . ? C17_2 H17A_2 0.9900 . ? C17_2 H17B_2 0.9900 . ? C18_2 C19_2 1.491(8) . ? C18_2 H18A_2 0.9900 . ? C18_2 H18B_2 0.9900 . ? C19_2 C20_2 1.518(8) . ? C19_2 H19A_2 0.9900 . ? C19_2 H19B_2 0.9900 . ? C20_2 C21_2 1.468(9) . ? C20_2 H20A_2 0.9900 . ? C20_2 H20B_2 0.9900 . ? C21_2 C22_2 1.503(10) . ? C21_2 H21A_2 0.9900 . ? C21_2 H21B_2 0.9900 . ? C22_2 C23_2 1.439(10) . ? C22_2 H22A_2 0.9900 . ? C22_2 H22B_2 0.9900 . ? C23_2 C24_2 1.505(12) . ? C23_2 H23A_2 0.9900 . ? C23_2 H23B_2 0.9900 . ? C24_2 H24A_2 0.9800 . ? C24_2 H24B_2 0.9800 . ? C24_2 H24C_2 0.9800 . ? C25_2 C30_2 1.355(9) . ? C25_2 C26_2 1.383(9) . ? C26_2 C27_2 1.405(8) . ? C26_2 C31_2 1.458(9) . ? C27_2 C28_2 1.394(9) . ? C27_2 H27_2 0.9500 . ? C28_2 C29_2 1.350(10) . ? C28_2 H28_2 0.9500 . ? C29_2 C30_2 1.402(8) . ? C29_2 H29_2 0.9500 . ? C30_2 C41A_2 1.497(16) . ? C30_2 C41_2 1.541(9) . ? C31_2 C36_2 1.360(9) . ? C31_2 C32_2 1.401(8) . ? C32_2 C33_2 1.381(9) . ? C32_2 H32_2 0.9500 . ? C33_2 C34_2 1.353(10) . ? C33_2 H33_2 0.9500 . ? C34_2 C35_2 1.386(10) . ? C34_2 C37_2 1.536(11) . ? C35_2 C36_2 1.400(10) . ? C35_2 H35_2 0.9500 . ? C36_2 H36_2 0.9500 . ? C37_2 C40_2 1.508(11) . ? C37_2 C38_2 1.529(10) . ? C37_2 C39_2 1.574(11) . ? C38_2 H38A_2 0.9800 . ? C38_2 H38B_2 0.9800 . ? C38_2 H38C_2 0.9800 . ? C39_2 H39A_2 0.9800 . ? C39_2 H39B_2 0.9800 . ? C39_2 H39C_2 0.9800 . ? C40_2 H40A_2 0.9800 . ? C40_2 H40B_2 0.9800 . ? C40_2 H40C_2 0.9800 . ? C41_2 C42_2 1.3900 . ? C41_2 C46_2 1.3900 . ? C42_2 C43_2 1.3900 . ? C42_2 H42_2 0.9500 . ? C43_2 C44_2 1.3900 . ? C43_2 H43_2 0.9500 . ? C44_2 C45_2 1.3900 . ? C44_2 C47_2 1.548(12) . ? C45_2 C46_2 1.3900 . ? C45_2 H45_2 0.9500 . ? C46_2 H46_2 0.9500 . ? C47_2 C49_2 1.505(13) . ? C47_2 C50_2 1.546(14) . ? C47_2 C48_2 1.575(14) . ? C48_2 H48A_2 0.9800 . ? C48_2 H48B_2 0.9800 . ? C48_2 H48C_2 0.9800 . ? C49_2 H49A_2 0.9800 . ? C49_2 H49B_2 0.9800 . ? C49_2 H49C_2 0.9800 . ? C50_2 H50A_2 0.9800 . ? C50_2 H50B_2 0.9800 . ? C50_2 H50C_2 0.9800 . ? C41A_2 C42A_2 1.3900 . ? C41A_2 C46A_2 1.3900 . ? C42A_2 C43A_2 1.3900 . ? C42A_2 H42A_2 0.9500 . ? C43A_2 C44A_2 1.3900 . ? C43A_2 H43A_2 0.9500 . ? C44A_2 C45A_2 1.3900 . ? C44A_2 C47A_2 1.540(14) . ? C45A_2 C46A_2 1.3900 . ? C45A_2 H45A_2 0.9500 . ? C46A_2 H46A_2 0.9500 . ? C47A_2 C49A_2 1.511(15) . ? C47A_2 C50A_2 1.542(16) . ? C47A_2 C48A_2 1.552(16) . ? C48A_2 H48D_2 0.9800 . ? C48A_2 H48E_2 0.9800 . ? C48A_2 H48F_2 0.9800 . ? C49A_2 H49D_2 0.9800 . ? C49A_2 H49E_2 0.9800 . ? C49A_2 H49F_2 0.9800 . ? C50A_2 H50D_2 0.9800 . ? C50A_2 H50E_2 0.9800 . ? C50A_2 H50F_2 0.9800 . ? O1_101 C1_101 1.458(19) . ? O1_102 C1_102 1.436(16) . ? O1_103 C1_103 1.43(2) . ? O1_104 C1_104 1.43(2) . ? O1_105 C1_105 1.466(19) . ? O1_106 C1_106 1.45(2) . ? 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 C12_1 C1_1 C2_1 C3_1 -0.1(9) . . . . ? C13_1 C1_1 C2_1 C3_1 -179.6(6) . . . . ? C1_1 C2_1 C3_1 C6_1 -0.6(9) . . . . ? C1_1 C2_1 C3_1 C4_1 -179.2(6) . . . . ? C2_1 C3_1 C4_1 C5_1 179.0(6) . . . . ? C6_1 C3_1 C4_1 C5_1 0.4(9) . . . . ? C2_1 C3_1 C4_1 C15_1 -2.3(10) . . . . ? C6_1 C3_1 C4_1 C15_1 179.1(6) . . . . ? C3_1 C4_1 C5_1 C9_1 -1.6(10) . . . 2_575 ? C15_1 C4_1 C5_1 C9_1 179.7(6) . . . 2_575 ? C2_1 C3_1 C6_1 C8_1 -179.8(6) . . . 2_575 ? C4_1 C3_1 C6_1 C8_1 -1.1(9) . . . 2_575 ? C2_1 C3_1 C6_1 C7_1 1.6(9) . . . . ? C4_1 C3_1 C6_1 C7_1 -179.8(5) . . . . ? C8_1 C6_1 C7_1 C12_1 179.5(6) 2_575 . . . ? C3_1 C6_1 C7_1 C12_1 -1.8(9) . . . . ? C8_1 C6_1 C7_1 C8_1 0.5(10) 2_575 . . . ? C3_1 C6_1 C7_1 C8_1 179.2(6) . . . . ? C6_1 C7_1 C8_1 C9_1 -178.3(6) . . . . ? C12_1 C7_1 C8_1 C9_1 2.7(9) . . . . ? C6_1 C7_1 C8_1 C6_1 -0.5(10) . . . 2_575 ? C12_1 C7_1 C8_1 C6_1 -179.5(6) . . . 2_575 ? C6_1 C8_1 C9_1 C10_1 -179.8(6) 2_575 . . . ? C7_1 C8_1 C9_1 C10_1 -2.0(9) . . . . ? C6_1 C8_1 C9_1 C5_1 4.2(9) 2_575 . . 2_575 ? C7_1 C8_1 C9_1 C5_1 -178.0(5) . . . 2_575 ? C8_1 C9_1 C10_1 C11_1 1.8(10) . . . . ? C5_1 C9_1 C10_1 C11_1 177.7(6) 2_575 . . . ? C9_1 C10_1 C11_1 C12_1 -2.2(10) . . . . ? C9_1 C10_1 C11_1 C14_1 179.4(6) . . . . ? C2_1 C1_1 C12_1 C7_1 -0.1(9) . . . . ? C13_1 C1_1 C12_1 C7_1 179.4(6) . . . . ? C2_1 C1_1 C12_1 C11_1 -176.9(6) . . . . ? C13_1 C1_1 C12_1 C11_1 2.6(9) . . . . ? C6_1 C7_1 C12_1 C1_1 1.1(9) . . . . ? C8_1 C7_1 C12_1 C1_1 -179.9(5) . . . . ? C6_1 C7_1 C12_1 C11_1 178.0(6) . . . . ? C8_1 C7_1 C12_1 C11_1 -3.0(9) . . . . ? C10_1 C11_1 C12_1 C1_1 179.6(6) . . . . ? C14_1 C11_1 C12_1 C1_1 -1.9(9) . . . . ? C10_1 C11_1 C12_1 C7_1 2.8(9) . . . . ? C14_1 C11_1 C12_1 C7_1 -178.8(6) . . . . ? C14_1 N1_1 C13_1 O1_1 178.6(6) . . . . ? C25_1 N1_1 C13_1 O1_1 -4.2(9) . . . . ? C14_1 N1_1 C13_1 C1_1 -0.6(9) . . . . ? C25_1 N1_1 C13_1 C1_1 176.6(6) . . . . ? C2_1 C1_1 C13_1 O1_1 -1.0(10) . . . . ? C12_1 C1_1 C13_1 O1_1 179.5(6) . . . . ? C2_1 C1_1 C13_1 N1_1 178.2(5) . . . . ? C12_1 C1_1 C13_1 N1_1 -1.4(8) . . . . ? C13_1 N1_1 C14_1 O2_1 179.6(6) . . . . ? C25_1 N1_1 C14_1 O2_1 2.5(9) . . . . ? C13_1 N1_1 C14_1 C11_1 1.2(9) . . . . ? C25_1 N1_1 C14_1 C11_1 -175.8(6) . . . . ? C10_1 C11_1 C14_1 O2_1 0.2(10) . . . . ? C12_1 C11_1 C14_1 O2_1 -178.3(6) . . . . ? C10_1 C11_1 C14_1 N1_1 178.5(6) . . . . ? C12_1 C11_1 C14_1 N1_1 0.0(9) . . . . ? C5_1 C4_1 C15_1 C16_1 1.9(10) . . . . ? C3_1 C4_1 C15_1 C16_1 -176.7(6) . . . . ? C4_1 C15_1 C16_1 C17_1 178.9(6) . . . . ? C15_1 C16_1 C17_1 C18_1 -177.7(6) . . . . ? C16_1 C17_1 C18_1 C19_1 179.8(8) . . . . ? C16_1 C17_1 C18_1 C19A_1 176(2) . . . . ? C17_1 C18_1 C19_1 C20_1 -178.6(9) . . . . ? C18_1 C19_1 C20_1 C21_1 178.1(12) . . . . ? C19_1 C20_1 C21_1 C22_1 173.6(17) . . . . ? C20_1 C21_1 C22_1 C23_1 177(2) . . . . ? C21_1 C22_1 C23_1 C24_1 -76(3) . . . . ? C14_1 N1_1 C25_1 C30_1 -103.0(7) . . . . ? C13_1 N1_1 C25_1 C30_1 79.6(7) . . . . ? C14_1 N1_1 C25_1 C26_1 75.4(7) . . . . ? C13_1 N1_1 C25_1 C26_1 -102.0(6) . . . . ? C30_1 C25_1 C26_1 C27_1 -1.6(8) . . . . ? N1_1 C25_1 C26_1 C27_1 -179.9(4) . . . . ? C30_1 C25_1 C26_1 C31A_1 -177.7(13) . . . . ? N1_1 C25_1 C26_1 C31A_1 4.0(14) . . . . ? C30_1 C25_1 C26_1 C31_1 -178.5(8) . . . . ? N1_1 C25_1 C26_1 C31_1 3.2(10) . . . . ? C25_1 C26_1 C27_1 C28_1 -1.3(8) . . . . ? C31A_1 C26_1 C27_1 C28_1 174.9(12) . . . . ? C31_1 C26_1 C27_1 C28_1 175.4(8) . . . . ? C26_1 C27_1 C28_1 C29_1 3.3(10) . . . . ? C27_1 C28_1 C29_1 C30_1 -2.4(10) . . . . ? C26_1 C25_1 C30_1 C29_1 2.6(9) . . . . ? N1_1 C25_1 C30_1 C29_1 -179.2(5) . . . . ? C26_1 C25_1 C30_1 C41_1 -175.9(6) . . . . ? N1_1 C25_1 C30_1 C41_1 2.3(9) . . . . ? C28_1 C29_1 C30_1 C25_1 -0.5(9) . . . . ? C28_1 C29_1 C30_1 C41_1 178.0(6) . . . . ? C25_1 C26_1 C31_1 C32_1 74.7(11) . . . . ? C27_1 C26_1 C31_1 C32_1 -101.9(10) . . . . ? C25_1 C26_1 C31_1 C36_1 -102.5(9) . . . . ? C27_1 C26_1 C31_1 C36_1 80.9(9) . . . . ? C36_1 C31_1 C32_1 C33_1 0.0 . . . . ? C26_1 C31_1 C32_1 C33_1 -177.1(11) . . . . ? C31_1 C32_1 C33_1 C34_1 0.0 . . . . ? C32_1 C33_1 C34_1 C35_1 0.0 . . . . ? C32_1 C33_1 C34_1 C37_1 174.9(12) . . . . ? C33_1 C34_1 C35_1 C36_1 0.0 . . . . ? C37_1 C34_1 C35_1 C36_1 -175.2(12) . . . . ? C34_1 C35_1 C36_1 C31_1 0.0 . . . . ? C32_1 C31_1 C36_1 C35_1 0.0 . . . . ? C26_1 C31_1 C36_1 C35_1 177.2(11) . . . . ? C33_1 C34_1 C37_1 C39_1 -123(2) . . . . ? C35_1 C34_1 C37_1 C39_1 52(2) . . . . ? C33_1 C34_1 C37_1 C40_1 113.1(18) . . . . ? C35_1 C34_1 C37_1 C40_1 -71.9(18) . . . . ? C33_1 C34_1 C37_1 C38_1 -0.1(18) . . . . ? C35_1 C34_1 C37_1 C38_1 174.9(13) . . . . ? C25_1 C30_1 C41_1 C42_1 -127.1(7) . . . . ? C29_1 C30_1 C41_1 C42_1 54.4(9) . . . . ? C25_1 C30_1 C41_1 C46_1 55.5(9) . . . . ? C29_1 C30_1 C41_1 C46_1 -123.0(6) . . . . ? C46_1 C41_1 C42_1 C43_1 1.2(10) . . . . ? C30_1 C41_1 C42_1 C43_1 -176.3(7) . . . . ? C41_1 C42_1 C43_1 C44_1 -1.3(12) . . . . ? C42_1 C43_1 C44_1 C45_1 1.4(11) . . . . ? C42_1 C43_1 C44_1 C47A_1 -178(2) . . . . ? C42_1 C43_1 C44_1 C47_1 179.5(10) . . . . ? C43_1 C44_1 C45_1 C46_1 -1.5(10) . . . . ? C47A_1 C44_1 C45_1 C46_1 178(2) . . . . ? C47_1 C44_1 C45_1 C46_1 -179.6(10) . . . . ? C44_1 C45_1 C46_1 C41_1 1.5(10) . . . . ? C42_1 C41_1 C46_1 C45_1 -1.3(9) . . . . ? C30_1 C41_1 C46_1 C45_1 176.3(6) . . . . ? C43_1 C44_1 C47_1 C48_1 179.6(12) . . . . ? C45_1 C44_1 C47_1 C48_1 -2.2(19) . . . . ? C43_1 C44_1 C47_1 C50_1 -60.3(19) . . . . ? C45_1 C44_1 C47_1 C50_1 117.9(13) . . . . ? C43_1 C44_1 C47_1 C49_1 58.9(12) . . . . ? C45_1 C44_1 C47_1 C49_1 -122.9(11) . . . . ? C17_1 C18_1 C19A_1 C20A_1 -118(5) . . . . ? C18_1 C19A_1 C20A_1 C21A_1 167(4) . . . . ? C19A_1 C20A_1 C21A_1 C22A_1 116(6) . . . . ? C20A_1 C21A_1 C22A_1 C23A_1 83(4) . . . . ? C21A_1 C22A_1 C23A_1 C24A_1 86(4) . . . . ? C25_1 C26_1 C31A_1 C32A_1 59.8(18) . . . . ? C27_1 C26_1 C31A_1 C32A_1 -116.1(15) . . . . ? C25_1 C26_1 C31A_1 C36A_1 -118.5(12) . . . . ? C27_1 C26_1 C31A_1 C36A_1 65.6(14) . . . . ? C36A_1 C31A_1 C32A_1 C33A_1 0.0 . . . . ? C26_1 C31A_1 C32A_1 C33A_1 -178.4(17) . . . . ? C31A_1 C32A_1 C33A_1 C34A_1 0.0 . . . . ? C32A_1 C33A_1 C34A_1 C35A_1 0.0 . . . . ? C32A_1 C33A_1 C34A_1 C37A_1 -179.6(19) . . . . ? C33A_1 C34A_1 C35A_1 C36A_1 0.0 . . . . ? C37A_1 C34A_1 C35A_1 C36A_1 179.6(18) . . . . ? C34A_1 C35A_1 C36A_1 C31A_1 0.0 . . . . ? C32A_1 C31A_1 C36A_1 C35A_1 0.0 . . . . ? C26_1 C31A_1 C36A_1 C35A_1 178.3(19) . . . . ? C35A_1 C34A_1 C37A_1 C39A_1 -113(3) . . . . ? C33A_1 C34A_1 C37A_1 C39A_1 66(3) . . . . ? C35A_1 C34A_1 C37A_1 C40A_1 11(3) . . . . ? C33A_1 C34A_1 C37A_1 C40A_1 -170(3) . . . . ? C35A_1 C34A_1 C37A_1 C38A_1 122(3) . . . . ? C33A_1 C34A_1 C37A_1 C38A_1 -58(3) . . . . ? C43_1 C44_1 C47A_1 C48A_1 120(3) . . . . ? C45_1 C44_1 C47A_1 C48A_1 -59(4) . . . . ? C43_1 C44_1 C47A_1 C50A_1 5(3) . . . . ? C45_1 C44_1 C47A_1 C50A_1 -175(3) . . . . ? C43_1 C44_1 C47A_1 C49A_1 -120(3) . . . . ? C45_1 C44_1 C47A_1 C49A_1 60(3) . . . . ? C12_2 C1_2 C2_2 C3_2 1.1(9) . . . . ? C13_2 C1_2 C2_2 C3_2 179.0(6) . . . . ? C1_2 C2_2 C3_2 C6_2 -0.9(9) . . . . ? C1_2 C2_2 C3_2 C4_2 180.0(6) . . . . ? C2_2 C3_2 C4_2 C5_2 -178.9(6) . . . . ? C6_2 C3_2 C4_2 C5_2 1.9(8) . . . . ? C2_2 C3_2 C4_2 C15_2 0.6(8) . . . . ? C6_2 C3_2 C4_2 C15_2 -178.6(5) . . . . ? C3_2 C4_2 C5_2 C9_2 -2.8(9) . . . 2_666 ? C15_2 C4_2 C5_2 C9_2 177.7(5) . . . 2_666 ? C2_2 C3_2 C6_2 C8_2 -179.8(5) . . . 2_666 ? C4_2 C3_2 C6_2 C8_2 -0.6(8) . . . 2_666 ? C2_2 C3_2 C6_2 C7_2 0.5(8) . . . . ? C4_2 C3_2 C6_2 C7_2 179.7(5) . . . . ? C8_2 C6_2 C7_2 C8_2 -0.2(8) 2_666 . . . ? C3_2 C6_2 C7_2 C8_2 179.5(5) . . . . ? C8_2 C6_2 C7_2 C12_2 179.9(5) 2_666 . . . ? C3_2 C6_2 C7_2 C12_2 -0.4(8) . . . . ? C6_2 C7_2 C8_2 C9_2 179.8(5) . . . . ? C12_2 C7_2 C8_2 C9_2 -0.4(8) . . . . ? C6_2 C7_2 C8_2 C6_2 0.2(8) . . . 2_666 ? C12_2 C7_2 C8_2 C6_2 -179.9(5) . . . 2_666 ? C6_2 C8_2 C9_2 C10_2 179.2(5) 2_666 . . . ? C7_2 C8_2 C9_2 C10_2 -0.3(8) . . . . ? C6_2 C8_2 C9_2 C5_2 0.8(8) 2_666 . . 2_666 ? C7_2 C8_2 C9_2 C5_2 -178.8(5) . . . 2_666 ? C8_2 C9_2 C10_2 C11_2 0.7(9) . . . . ? C5_2 C9_2 C10_2 C11_2 179.1(5) 2_666 . . . ? C9_2 C10_2 C11_2 C12_2 -0.3(9) . . . . ? C9_2 C10_2 C11_2 C14_2 179.1(6) . . . . ? C10_2 C11_2 C12_2 C1_2 179.7(5) . . . . ? C14_2 C11_2 C12_2 C1_2 0.2(9) . . . . ? C10_2 C11_2 C12_2 C7_2 -0.4(9) . . . . ? C14_2 C11_2 C12_2 C7_2 -179.9(5) . . . . ? C2_2 C1_2 C12_2 C11_2 179.1(5) . . . . ? C13_2 C1_2 C12_2 C11_2 1.2(9) . . . . ? C2_2 C1_2 C12_2 C7_2 -0.9(8) . . . . ? C13_2 C1_2 C12_2 C7_2 -178.8(5) . . . . ? C8_2 C7_2 C12_2 C11_2 0.8(8) . . . . ? C6_2 C7_2 C12_2 C11_2 -179.4(5) . . . . ? C8_2 C7_2 C12_2 C1_2 -179.3(5) . . . . ? C6_2 C7_2 C12_2 C1_2 0.5(8) . . . . ? C14_2 N1_2 C13_2 O1_2 178.4(6) . . . . ? C25_2 N1_2 C13_2 O1_2 2.5(9) . . . . ? C14_2 N1_2 C13_2 C1_2 0.0(9) . . . . ? C25_2 N1_2 C13_2 C1_2 -175.9(6) . . . . ? C2_2 C1_2 C13_2 O1_2 2.5(9) . . . . ? C12_2 C1_2 C13_2 O1_2 -179.6(6) . . . . ? C2_2 C1_2 C13_2 N1_2 -179.2(5) . . . . ? C12_2 C1_2 C13_2 N1_2 -1.3(8) . . . . ? C13_2 N1_2 C14_2 O2_2 -179.6(6) . . . . ? C25_2 N1_2 C14_2 O2_2 -3.6(10) . . . . ? C13_2 N1_2 C14_2 C11_2 1.3(9) . . . . ? C25_2 N1_2 C14_2 C11_2 177.2(6) . . . . ? C10_2 C11_2 C14_2 O2_2 0.0(10) . . . . ? C12_2 C11_2 C14_2 O2_2 179.5(6) . . . . ? C10_2 C11_2 C14_2 N1_2 179.1(5) . . . . ? C12_2 C11_2 C14_2 N1_2 -1.4(9) . . . . ? C5_2 C4_2 C15_2 C16_2 -4.8(8) . . . . ? C3_2 C4_2 C15_2 C16_2 175.7(5) . . . . ? C4_2 C15_2 C16_2 C17_2 180.0(5) . . . . ? C15_2 C16_2 C17_2 C18_2 179.8(5) . . . . ? C16_2 C17_2 C18_2 C19_2 -176.8(5) . . . . ? C17_2 C18_2 C19_2 C20_2 179.2(6) . . . . ? C18_2 C19_2 C20_2 C21_2 176.8(6) . . . . ? C19_2 C20_2 C21_2 C22_2 177.2(6) . . . . ? C20_2 C21_2 C22_2 C23_2 179.3(7) . . . . ? C21_2 C22_2 C23_2 C24_2 -178.0(7) . . . . ? C14_2 N1_2 C25_2 C30_2 -75.5(7) . . . . ? C13_2 N1_2 C25_2 C30_2 100.7(7) . . . . ? C14_2 N1_2 C25_2 C26_2 105.7(6) . . . . ? C13_2 N1_2 C25_2 C26_2 -78.1(7) . . . . ? C30_2 C25_2 C26_2 C27_2 -1.0(8) . . . . ? N1_2 C25_2 C26_2 C27_2 177.7(4) . . . . ? C30_2 C25_2 C26_2 C31_2 176.2(5) . . . . ? N1_2 C25_2 C26_2 C31_2 -5.1(8) . . . . ? C25_2 C26_2 C27_2 C28_2 1.0(8) . . . . ? C31_2 C26_2 C27_2 C28_2 -176.3(5) . . . . ? C26_2 C27_2 C28_2 C29_2 0.6(9) . . . . ? C27_2 C28_2 C29_2 C30_2 -2.1(9) . . . . ? C26_2 C25_2 C30_2 C29_2 -0.4(8) . . . . ? N1_2 C25_2 C30_2 C29_2 -179.2(5) . . . . ? C26_2 C25_2 C30_2 C41A_2 -176.8(13) . . . . ? N1_2 C25_2 C30_2 C41A_2 4.5(14) . . . . ? C26_2 C25_2 C30_2 C41_2 176.9(6) . . . . ? N1_2 C25_2 C30_2 C41_2 -1.8(9) . . . . ? C28_2 C29_2 C30_2 C25_2 2.0(8) . . . . ? C28_2 C29_2 C30_2 C41A_2 178.0(14) . . . . ? C28_2 C29_2 C30_2 C41_2 -175.6(6) . . . . ? C25_2 C26_2 C31_2 C36_2 131.1(6) . . . . ? C27_2 C26_2 C31_2 C36_2 -51.7(8) . . . . ? C25_2 C26_2 C31_2 C32_2 -55.7(8) . . . . ? C27_2 C26_2 C31_2 C32_2 121.4(6) . . . . ? C36_2 C31_2 C32_2 C33_2 2.1(8) . . . . ? C26_2 C31_2 C32_2 C33_2 -171.2(5) . . . . ? C31_2 C32_2 C33_2 C34_2 -1.5(9) . . . . ? C32_2 C33_2 C34_2 C35_2 0.2(9) . . . . ? C32_2 C33_2 C34_2 C37_2 178.3(6) . . . . ? C33_2 C34_2 C35_2 C36_2 0.4(10) . . . . ? C37_2 C34_2 C35_2 C36_2 -177.6(6) . . . . ? C32_2 C31_2 C36_2 C35_2 -1.5(9) . . . . ? C26_2 C31_2 C36_2 C35_2 171.8(6) . . . . ? C34_2 C35_2 C36_2 C31_2 0.2(10) . . . . ? C33_2 C34_2 C37_2 C40_2 -171.5(7) . . . . ? C35_2 C34_2 C37_2 C40_2 6.5(10) . . . . ? C33_2 C34_2 C37_2 C38_2 61.2(9) . . . . ? C35_2 C34_2 C37_2 C38_2 -120.8(8) . . . . ? C33_2 C34_2 C37_2 C39_2 -55.2(9) . . . . ? C35_2 C34_2 C37_2 C39_2 122.8(8) . . . . ? C25_2 C30_2 C41_2 C42_2 -62.3(8) . . . . ? C29_2 C30_2 C41_2 C42_2 115.1(6) . . . . ? C25_2 C30_2 C41_2 C46_2 118.9(7) . . . . ? C29_2 C30_2 C41_2 C46_2 -63.6(8) . . . . ? C46_2 C41_2 C42_2 C43_2 0.0 . . . . ? C30_2 C41_2 C42_2 C43_2 -178.7(8) . . . . ? C41_2 C42_2 C43_2 C44_2 0.0 . . . . ? C42_2 C43_2 C44_2 C45_2 0.0 . . . . ? C42_2 C43_2 C44_2 C47_2 175.3(11) . . . . ? C43_2 C44_2 C45_2 C46_2 0.0 . . . . ? C47_2 C44_2 C45_2 C46_2 -175.0(12) . . . . ? C44_2 C45_2 C46_2 C41_2 0.0 . . . . ? C42_2 C41_2 C46_2 C45_2 0.0 . . . . ? C30_2 C41_2 C46_2 C45_2 178.7(8) . . . . ? C45_2 C44_2 C47_2 C49_2 -170.9(12) . . . . ? C43_2 C44_2 C47_2 C49_2 14.0(18) . . . . ? C45_2 C44_2 C47_2 C50_2 -42.0(14) . . . . ? C43_2 C44_2 C47_2 C50_2 142.9(11) . . . . ? C45_2 C44_2 C47_2 C48_2 68.3(14) . . . . ? C43_2 C44_2 C47_2 C48_2 -106.8(12) . . . . ? C25_2 C30_2 C41A_2 C42A_2 -69.6(18) . . . . ? C29_2 C30_2 C41A_2 C42A_2 114.3(18) . . . . ? C25_2 C30_2 C41A_2 C46A_2 110.1(11) . . . . ? C29_2 C30_2 C41A_2 C46A_2 -66.0(15) . . . . ? C46A_2 C41A_2 C42A_2 C43A_2 0.0 . . . . ? C30_2 C41A_2 C42A_2 C43A_2 180(2) . . . . ? C41A_2 C42A_2 C43A_2 C44A_2 0.0 . . . . ? C42A_2 C43A_2 C44A_2 C45A_2 0.0 . . . . ? C42A_2 C43A_2 C44A_2 C47A_2 -176.6(16) . . . . ? C43A_2 C44A_2 C45A_2 C46A_2 0.0 . . . . ? C47A_2 C44A_2 C45A_2 C46A_2 176.4(17) . . . . ? C44A_2 C45A_2 C46A_2 C41A_2 0.0 . . . . ? C42A_2 C41A_2 C46A_2 C45A_2 0.0 . . . . ? C30_2 C41A_2 C46A_2 C45A_2 -179.8(16) . . . . ? C43A_2 C44A_2 C47A_2 C49A_2 74(2) . . . . ? C45A_2 C44A_2 C47A_2 C49A_2 -103(2) . . . . ? C43A_2 C44A_2 C47A_2 C50A_2 -165(2) . . . . ? C45A_2 C44A_2 C47A_2 C50A_2 18(2) . . . . ? C43A_2 C44A_2 C47A_2 C48A_2 -46(2) . . . . ? C45A_2 C44A_2 C47A_2 C48A_2 137(2) . . . . ?