#------------------------------------------------------------------------------ #$Date: 2019-11-24 03:05:42 +0200 (Sun, 24 Nov 2019) $ #$Revision: 236395 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/66/7236660.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_7236660 loop_ _publ_author_name 'Mishra, Ruchika' 'Regar, Ramprasad' 'Singh, Varun' 'Panini, Piyush' 'Singhal, Rahul' 'Keshtov, M. L.' 'Sharma, Ganesh D.' 'Sankar, Jeyaraman' _publ_section_title ; Modulation of the power conversion efficiency of organic solar cells via architectural variation of a promising non-fullerene acceptor ; _journal_issue 2 _journal_name_full 'Journal of Materials Chemistry A' _journal_page_first 574 _journal_paper_doi 10.1039/C7TA08533H _journal_volume 6 _journal_year 2018 _chemical_formula_sum 'C41 H34 Cl2 N2 O4 S' _chemical_formula_weight 721.66 _chemical_name_common PBI _chemical_name_systematic 'Perylene bisimide' _chemical_properties_physical Photo-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-08-21 deposited with the CCDC. 2017-12-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.357(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.987(7) _cell_length_b 7.440(2) _cell_length_c 27.623(10) _cell_measurement_temperature 140(2) _cell_volume 3565(2) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 140(2) _diffrn_measured_fraction_theta_full 0.866 _diffrn_measured_fraction_theta_max 0.866 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0887 _diffrn_reflns_av_unetI/netI 0.0381 _diffrn_reflns_Laue_measured_fraction_full 0.866 _diffrn_reflns_Laue_measured_fraction_max 0.866 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 59312 _diffrn_reflns_point_group_measured_fraction_full 0.866 _diffrn_reflns_point_group_measured_fraction_max 0.866 _diffrn_reflns_theta_full 21.533 _diffrn_reflns_theta_max 21.533 _diffrn_reflns_theta_min 2.283 _exptl_absorpt_coefficient_mu 0.286 _exptl_crystal_colour Red _exptl_crystal_density_diffrn 1.345 _exptl_crystal_description 'thin sheets' _exptl_crystal_F_000 1504 _exptl_crystal_preparation Luminescent _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM/Hexane' _refine_diff_density_max 1.131 _refine_diff_density_min -0.884 _refine_diff_density_rms 0.147 _refine_ls_extinction_coef 0.008(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 2.313 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 460 _refine_ls_number_reflns 3567 _refine_ls_number_restraints 14 _refine_ls_restrained_S_all 2.330 _refine_ls_R_factor_all 0.2004 _refine_ls_R_factor_gt 0.1670 _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 0.4684 _refine_ls_wR_factor_ref 0.4976 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2761 _reflns_number_total 3567 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ta08533h2.cif _cod_data_source_block shelx _cod_original_cell_volume 3564(2) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7236660 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL TRYA4_a.res in P2(1)/n CELL 0.71073 17.9867 7.4399 27.6226 90.000 105.357 90.000 ZERR 4.000 0.0068 0.0023 0.0102 0.000 0.013 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O S Cl UNIT 164 136 8 16 4 8 TEMP -133.140 L.S. 12 FMAP 2 HTAB CONF ACTA BOND $H OMIT -1 1 26 FLAT C37B C38B C39B C40B S1B DFIX 1.70 S1B C37B DFIX 1.70 S1B C40B SADI C37B C38B C38B C39B C39B C40B FLAT C37A C38A C39A C40A S1A DFIX 1.70 S1A C37A DFIX 1.70 S1A C40A SADI C37A C38A C38A C39A C39A C40A EADP C37A C38A C39A C40A S1A EADP C37B C38B C39B C40B S1B EADP C35A C36A EADP C35B C36B BOND $H LIST 4 FMAP 2 PLAN 5 WGHT 0.200000 EXTI 0.007726 FVAR 0.36957 0.53939 CL1 6 0.137593 0.698231 0.701865 11.00000 0.12060 0.10959 = 0.09397 -0.01943 0.03439 -0.00649 CL2 6 0.137025 1.067177 0.736692 11.00000 0.12320 0.07857 = 0.21098 0.00348 0.11018 0.00788 O1 4 0.228134 1.123758 0.494168 11.00000 0.05206 0.05093 = 0.06570 0.00016 0.01166 0.01308 O2 4 0.269211 1.078561 0.666424 11.00000 0.07007 0.06015 = 0.06822 -0.00220 0.03499 0.00704 O3 4 0.789516 0.346263 0.528712 11.00000 0.05654 0.05084 = 0.06462 0.00329 0.02020 0.00869 O4 4 0.843815 0.392553 0.701004 11.00000 0.06421 0.06424 = 0.05091 -0.00334 0.00575 0.00981 N1 3 0.245729 1.100394 0.579641 11.00000 0.04712 0.03778 = 0.06301 -0.00297 0.01836 0.00568 N2 3 0.818452 0.366582 0.615571 11.00000 0.04040 0.03442 = 0.07146 0.00505 0.01120 0.00714 C1 1 0.290900 1.046147 0.627487 11.00000 0.05904 0.04476 = 0.04811 0.01497 0.01236 -0.00160 C2 1 0.268430 1.069230 0.535165 11.00000 0.04466 0.03382 = 0.06381 0.00464 0.00954 0.00286 C3 1 0.338598 0.970701 0.538178 11.00000 0.04273 0.02966 = 0.04360 0.00296 0.00780 -0.00487 C4 1 0.387490 0.913774 0.585985 11.00000 0.04482 0.02237 = 0.06407 -0.01395 0.02559 -0.01043 C5 1 0.363598 0.953382 0.630184 11.00000 0.03743 0.02519 = 0.05832 0.00170 0.01454 0.00079 C6 1 0.411937 0.902347 0.677185 11.00000 0.06125 0.03651 = 0.04597 -0.00594 0.02883 -0.01061 AFIX 43 H6 2 0.395308 0.925885 0.706467 11.00000 -1.20000 AFIX 0 C7 1 0.482137 0.819951 0.682515 11.00000 0.05204 0.03033 = 0.07000 -0.00372 0.01856 0.00463 AFIX 43 H7 2 0.512672 0.787571 0.714968 11.00000 -1.20000 AFIX 0 C8 1 0.508555 0.783877 0.640421 11.00000 0.04074 0.02672 = 0.02927 -0.00249 0.01457 -0.00559 C9 1 0.460409 0.827743 0.589335 11.00000 0.04969 0.01681 = 0.06334 -0.01163 0.02058 -0.01032 C10 1 0.482616 0.786873 0.545503 11.00000 0.04711 0.01179 = 0.06204 -0.00950 0.01421 -0.00190 C11 1 0.432585 0.841749 0.496507 11.00000 0.03833 0.02489 = 0.06151 0.00853 0.00766 0.00054 C12 1 0.363283 0.934412 0.496699 11.00000 0.05985 0.02879 = 0.05544 0.00276 0.01253 -0.00518 AFIX 43 H12 2 0.331714 0.974121 0.465264 11.00000 -1.20000 AFIX 0 C13 1 0.557086 0.694160 0.549269 11.00000 0.04842 0.02380 = 0.04677 -0.00472 0.01938 -0.00582 C14 1 0.606026 0.651163 0.599026 11.00000 0.04986 0.01572 = 0.04307 0.00654 0.01158 -0.00666 C15 1 0.584303 0.702643 0.644055 11.00000 0.04661 0.02737 = 0.03822 0.00210 0.00683 -0.00824 C16 1 0.636508 0.666066 0.690564 11.00000 0.05223 0.04363 = 0.03918 -0.01027 0.01573 -0.00239 AFIX 43 H16 2 0.623408 0.702676 0.720210 11.00000 -1.20000 AFIX 0 C17 1 0.705316 0.580334 0.695350 11.00000 0.04067 0.05698 = 0.04985 -0.01370 0.01146 -0.00853 AFIX 43 H17 2 0.738809 0.557876 0.727657 11.00000 -1.20000 AFIX 0 C18 1 0.726435 0.524524 0.650938 11.00000 0.03465 0.02941 = 0.07371 -0.00124 0.00972 -0.00754 C19 1 0.677248 0.562571 0.603909 11.00000 0.02909 0.03081 = 0.04895 0.00317 0.00017 -0.01069 C20 1 0.699387 0.505230 0.560157 11.00000 0.04889 0.02123 = 0.04084 -0.00576 0.02253 0.00252 C21 1 0.652835 0.547348 0.513711 11.00000 0.05022 0.03453 = 0.04378 0.00310 0.01245 -0.00981 AFIX 43 H21 2 0.668457 0.514757 0.484631 11.00000 -1.20000 AFIX 0 C23 1 0.771095 0.400914 0.565236 11.00000 0.06000 0.02752 = 0.04952 -0.00468 0.02435 -0.01087 C24 1 0.800177 0.425837 0.657993 11.00000 0.06049 0.03729 = 0.07227 0.00174 0.03599 -0.00516 C25 1 0.171587 1.198223 0.575805 11.00000 0.05931 0.06803 = 0.07194 -0.01111 0.03397 0.00119 AFIX 13 H25 2 0.169022 1.187086 0.611404 11.00000 -1.20000 AFIX 0 C26 1 0.103604 1.097986 0.551444 11.00000 0.05832 0.07060 = 0.22192 -0.01258 0.02000 -0.00560 AFIX 23 H26A 2 0.061760 1.143695 0.565266 11.00000 -1.20000 H26B 2 0.090133 1.133832 0.515658 11.00000 -1.20000 AFIX 0 C27 1 0.098484 0.906764 0.552020 11.00000 0.07421 0.08646 = 0.14062 -0.00075 0.02863 -0.01853 AFIX 137 H27A 2 0.143771 0.854493 0.543959 11.00000 -1.50000 H27B 2 0.051694 0.867785 0.527060 11.00000 -1.50000 H27C 2 0.096468 0.866600 0.585437 11.00000 -1.50000 AFIX 0 C28 1 0.181716 1.394373 0.573539 11.00000 0.08088 0.06243 = 0.31319 -0.01795 0.04769 0.01031 AFIX 23 H28A 2 0.176005 1.422325 0.537697 11.00000 -1.20000 H28B 2 0.136331 1.447877 0.581983 11.00000 -1.20000 AFIX 0 C29 1 0.246320 1.496647 0.600737 11.00000 0.08581 0.04820 = 0.07128 -0.00758 0.03006 0.00346 AFIX 137 H29A 2 0.239710 1.527473 0.633839 11.00000 -1.50000 H29B 2 0.250185 1.607111 0.582230 11.00000 -1.50000 H29C 2 0.293486 1.425681 0.604842 11.00000 -1.50000 AFIX 0 C30 1 0.892039 0.260242 0.620337 11.00000 0.05074 0.05383 = 0.09715 -0.00267 0.02663 0.00381 AFIX 13 H30 2 0.885912 0.224073 0.584626 11.00000 -1.20000 AFIX 0 C31 1 0.892894 0.081058 0.644648 11.00000 0.09822 0.05999 = 0.24739 0.00618 0.07386 0.00799 AFIX 23 H31A 2 0.930667 0.005902 0.633492 11.00000 -1.20000 H31B 2 0.913954 0.099545 0.681217 11.00000 -1.20000 AFIX 0 C32 1 0.824226 -0.024151 0.637988 11.00000 0.12061 0.05684 = 0.07305 -0.00034 0.01819 -0.00134 AFIX 137 H32A 2 0.782792 0.051300 0.643837 11.00000 -1.50000 H32B 2 0.834046 -0.124247 0.661904 11.00000 -1.50000 H32C 2 0.808858 -0.071488 0.603668 11.00000 -1.50000 AFIX 0 C33 1 0.959466 0.381798 0.628648 11.00000 0.08810 0.07724 = 0.32649 0.01410 0.10103 0.00549 AFIX 23 H33A 2 0.974194 0.412648 0.664802 11.00000 -1.20000 H33B 2 1.002385 0.309920 0.622504 11.00000 -1.20000 AFIX 0 C34 1 0.957598 0.546153 0.601914 11.00000 0.09103 0.11228 = 0.14448 0.02887 0.03313 -0.04277 AFIX 137 H34A 2 0.951510 0.520321 0.566285 11.00000 -1.50000 H34B 2 1.005860 0.611847 0.615460 11.00000 -1.50000 H34C 2 0.914139 0.619381 0.605601 11.00000 -1.50000 AFIX 0 C41 1 0.189940 0.870795 0.738486 11.00000 0.08062 0.06667 = 0.08958 -0.00011 0.04071 0.00252 AFIX 23 H41A 2 0.207870 0.829184 0.773705 11.00000 -1.20000 H41B 2 0.236083 0.897251 0.726587 11.00000 -1.20000 AFIX 0 PART 1 C22 1 0.582328 0.637906 0.508139 11.00000 0.04871 0.02128 = 0.06605 -0.02005 0.01190 -0.00229 AFIX 43 H22 2 0.550908 0.661471 0.475274 11.00000 -1.20000 AFIX 0 C35B 1 0.440743 0.812105 0.448467 21.00000 0.05793 0.04226 = 0.03636 0.00070 0.02517 0.00706 C36B 1 0.439690 0.794871 0.405072 21.00000 0.05793 0.04226 = 0.03636 0.00070 0.02517 0.00706 C37B 1 0.453944 0.760590 0.364622 21.00000 0.10388 0.05955 = 0.18344 -0.06160 0.09855 -0.03789 C38B 1 0.512678 0.676508 0.345064 21.00000 0.10388 0.05955 = 0.18344 -0.06160 0.09855 -0.03789 AFIX 43 H38B 2 0.558275 0.627172 0.366584 21.00000 -1.20000 AFIX 0 C39B 1 0.497362 0.671564 0.288300 21.00000 0.10388 0.05955 = 0.18344 -0.06160 0.09855 -0.03789 AFIX 43 H39B 2 0.530711 0.620204 0.270536 21.00000 -1.20000 AFIX 0 C40B 1 0.422462 0.759083 0.264855 21.00000 0.10388 0.05955 = 0.18344 -0.06160 0.09855 -0.03789 AFIX 43 H40B 2 0.397444 0.774086 0.230214 21.00000 -1.20000 AFIX 0 S1B 5 0.393090 0.824619 0.314478 21.00000 0.10388 0.05955 = 0.18344 -0.06160 0.09855 -0.03789 PART 2 C35A 1 0.548126 0.670594 0.454102 -21.00000 0.03822 0.03916 = 0.00273 0.00532 0.00142 -0.00709 C36A 1 0.528539 0.681587 0.410188 -21.00000 0.03822 0.03916 = 0.00273 0.00532 0.00142 -0.00709 C37A 1 0.492639 0.706195 0.366446 -21.00000 0.08931 0.05610 = 0.17571 0.03934 -0.04384 -0.02503 C38A 1 0.418141 0.793032 0.337674 -21.00000 0.08931 0.05610 = 0.17571 0.03934 -0.04384 -0.02503 AFIX 43 H38A 2 0.382040 0.842556 0.353608 -21.00000 -1.20000 AFIX 0 C39A 1 0.405762 0.794513 0.280926 -21.00000 0.08931 0.05610 = 0.17571 0.03934 -0.04384 -0.02503 AFIX 43 H39A 2 0.362457 0.845056 0.257392 -21.00000 -1.20000 AFIX 0 C40A 1 0.473255 0.702815 0.267771 -21.00000 0.08931 0.05610 = 0.17571 0.03934 -0.04384 -0.02503 AFIX 43 H40A 2 0.480159 0.682616 0.235280 -21.00000 -1.20000 AFIX 0 S1A 5 0.533695 0.644298 0.323922 -21.00000 0.08931 0.05610 = 0.17571 0.03934 -0.04384 -0.02503 PART 0 HKLF 4 REM TRYA4_a.res in P2(1)/n REM R1 = 0.1670 for 2761 Fo > 4sig(Fo) and 0.2004 for all 3567 data REM 460 parameters refined using 14 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds HTAB C25 O2 HTAB C30 O3 EQIV $1 -x+1/2, y-1/2, -z+3/2 HTAB C41 O2_$1 HTAB C41 O2 EQIV $2 x+1/2, -y+3/2, z-1/2 HTAB C39B Cl2_$2 EQIV $3 x-1/2, -y+3/2, z-1/2 HTAB C39A O4_$3 REM Highest difference peak 1.131, deepest hole -0.884, 1-sigma level 0.147 Q1 1 0.4996 0.7064 0.3497 11.00000 0.05 1.08 Q2 1 0.7004 0.5592 0.5800 11.00000 0.05 0.57 Q3 1 0.5813 0.6870 0.5804 11.00000 0.05 0.57 Q4 1 0.7215 0.4688 0.6497 11.00000 0.05 0.57 Q5 1 0.5811 0.6742 0.5206 11.00000 0.05 0.53 ; _shelx_res_checksum 32559 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.1376(2) 0.6982(5) 0.70187(14) 0.1069(17) Uani 1 1 d . . . . . Cl2 Cl 0.1370(2) 1.0672(5) 0.7367(2) 0.125(2) Uani 1 1 d . . . . . O1 O 0.2281(4) 1.1238(9) 0.4942(3) 0.057(2) Uani 1 1 d . . . . . O2 O 0.2692(4) 1.0786(9) 0.6664(3) 0.063(2) Uani 1 1 d . . . . . O3 O 0.7895(4) 0.3463(9) 0.5287(3) 0.057(2) Uani 1 1 d . . . . . O4 O 0.8438(4) 0.3926(9) 0.7010(3) 0.062(2) Uani 1 1 d . . . . . N1 N 0.2457(4) 1.1004(10) 0.5796(3) 0.049(2) Uani 1 1 d . . . . . N2 N 0.8185(4) 0.3666(10) 0.6156(3) 0.049(2) Uani 1 1 d . . . . . C1 C 0.2909(6) 1.0461(14) 0.6275(4) 0.051(3) Uani 1 1 d . . . . . C2 C 0.2684(6) 1.0692(13) 0.5352(4) 0.048(3) Uani 1 1 d . . . . . C3 C 0.3386(5) 0.9707(12) 0.5382(4) 0.039(3) Uani 1 1 d . . . . . C4 C 0.3875(5) 0.9138(12) 0.5860(4) 0.042(3) Uani 1 1 d . . . . . C5 C 0.3636(5) 0.9534(12) 0.6302(4) 0.040(3) Uani 1 1 d . . . . . C6 C 0.4119(6) 0.9023(12) 0.6772(4) 0.045(3) Uani 1 1 d . . . . . H6 H 0.3953 0.9259 0.7065 0.054 Uiso 1 1 calc R U . . . C7 C 0.4821(6) 0.8200(12) 0.6825(4) 0.050(3) Uani 1 1 d . . . . . H7 H 0.5127 0.7876 0.7150 0.060 Uiso 1 1 calc R U . . . C8 C 0.5086(5) 0.7839(11) 0.6404(3) 0.031(2) Uani 1 1 d . . . . . C9 C 0.4604(5) 0.8277(12) 0.5893(4) 0.042(3) Uani 1 1 d . . . . . C10 C 0.4826(5) 0.7869(11) 0.5455(4) 0.040(3) Uani 1 1 d . . . . . C11 C 0.4326(5) 0.8417(12) 0.4965(4) 0.043(3) Uani 1 1 d . . . . . C12 C 0.3633(6) 0.9344(12) 0.4967(4) 0.049(3) Uani 1 1 d . . . . . H12 H 0.3317 0.9741 0.4653 0.058 Uiso 1 1 calc R U . . . C13 C 0.5571(5) 0.6942(11) 0.5493(3) 0.038(3) Uani 1 1 d . . . . . C14 C 0.6060(5) 0.6512(11) 0.5990(3) 0.036(3) Uani 1 1 d . . . . . C15 C 0.5843(5) 0.7026(11) 0.6441(3) 0.038(3) Uani 1 1 d . . . . . C16 C 0.6365(5) 0.6661(12) 0.6906(4) 0.044(3) Uani 1 1 d . . . . . H16 H 0.6234 0.7027 0.7202 0.053 Uiso 1 1 calc R U . . . C17 C 0.7053(5) 0.5803(13) 0.6953(4) 0.049(3) Uani 1 1 d . . . . . H17 H 0.7388 0.5579 0.7277 0.059 Uiso 1 1 calc R U . . . C18 C 0.7264(5) 0.5245(13) 0.6509(4) 0.047(3) Uani 1 1 d . . . . . C19 C 0.6772(5) 0.5626(12) 0.6039(3) 0.038(3) Uani 1 1 d . . . . . C20 C 0.6994(5) 0.5052(11) 0.5602(3) 0.035(2) Uani 1 1 d . . . . . C21 C 0.6528(5) 0.5473(12) 0.5137(4) 0.043(3) Uani 1 1 d . . . . . H21 H 0.6685 0.5148 0.4846 0.051 Uiso 1 1 calc R U . A 1 C23 C 0.7711(6) 0.4009(12) 0.5652(4) 0.044(3) Uani 1 1 d . . . . . C24 C 0.8002(6) 0.4258(13) 0.6580(5) 0.053(3) Uani 1 1 d . . . . . C25 C 0.1716(6) 1.1982(15) 0.5758(4) 0.063(3) Uani 1 1 d . . . . . H25 H 0.1690 1.1871 0.6114 0.076 Uiso 1 1 calc R U . . . C26 C 0.1036(7) 1.0980(19) 0.5514(8) 0.120(6) Uani 1 1 d . . . . . H26A H 0.0618 1.1437 0.5653 0.144 Uiso 1 1 calc R U . . . H26B H 0.0901 1.1338 0.5157 0.144 Uiso 1 1 calc R U . . . C27 C 0.0985(8) 0.9068(19) 0.5520(6) 0.100(5) Uani 1 1 d . . . . . H27A H 0.1438 0.8545 0.5440 0.151 Uiso 1 1 calc R U . . . H27B H 0.0517 0.8678 0.5271 0.151 Uiso 1 1 calc R U . . . H27C H 0.0965 0.8666 0.5854 0.151 Uiso 1 1 calc R U . . . C28 C 0.1817(9) 1.394(2) 0.5735(10) 0.153(8) Uani 1 1 d . . . . . H28A H 0.1760 1.4223 0.5377 0.184 Uiso 1 1 calc R U . . . H28B H 0.1363 1.4479 0.5820 0.184 Uiso 1 1 calc R U . . . C29 C 0.2463(7) 1.4966(15) 0.6007(4) 0.067(3) Uani 1 1 d . . . . . H29A H 0.2397 1.5275 0.6338 0.100 Uiso 1 1 calc R U . . . H29B H 0.2502 1.6071 0.5822 0.100 Uiso 1 1 calc R U . . . H29C H 0.2935 1.4257 0.6048 0.100 Uiso 1 1 calc R U . . . C30 C 0.8920(5) 0.2602(15) 0.6203(5) 0.066(3) Uani 1 1 d . . . . . H30 H 0.8859 0.2241 0.5846 0.079 Uiso 1 1 calc R U . . . C31 C 0.8929(9) 0.081(2) 0.6446(8) 0.130(7) Uani 1 1 d . . . . . H31A H 0.9307 0.0059 0.6335 0.156 Uiso 1 1 calc R U . . . H31B H 0.9140 0.0995 0.6812 0.156 Uiso 1 1 calc R U . . . C32 C 0.8242(8) -0.0242(16) 0.6380(5) 0.085(4) Uani 1 1 d . . . . . H32A H 0.7828 0.0513 0.6438 0.127 Uiso 1 1 calc R U . . . H32B H 0.8340 -0.1242 0.6619 0.127 Uiso 1 1 calc R U . . . H32C H 0.8089 -0.0715 0.6037 0.127 Uiso 1 1 calc R U . . . C33 C 0.9595(9) 0.382(2) 0.6286(10) 0.155(9) Uani 1 1 d . . . . . H33A H 0.9742 0.4126 0.6648 0.186 Uiso 1 1 calc R U . . . H33B H 1.0024 0.3099 0.6225 0.186 Uiso 1 1 calc R U . . . C34 C 0.9576(8) 0.546(2) 0.6019(6) 0.116(6) Uani 1 1 d . . . . . H34A H 0.9515 0.5203 0.5663 0.173 Uiso 1 1 calc R U . . . H34B H 1.0059 0.6118 0.6155 0.173 Uiso 1 1 calc R U . . . H34C H 0.9141 0.6194 0.6056 0.173 Uiso 1 1 calc R U . . . C41 C 0.1899(7) 0.8708(15) 0.7385(5) 0.076(3) Uani 1 1 d . . . . . H41A H 0.2079 0.8292 0.7737 0.091 Uiso 1 1 calc R U . . . H41B H 0.2361 0.8973 0.7266 0.091 Uiso 1 1 calc R U . . . C22 C 0.5823(6) 0.6379(12) 0.5081(4) 0.046(3) Uani 1 1 d . . . B 1 H22 H 0.5509 0.6615 0.4753 0.055 Uiso 1 1 calc R U . B 1 C35B C 0.4407(10) 0.812(2) 0.4485(7) 0.043(4) Uani 0.539(9) 1 d . . P C 1 C36B C 0.4397(10) 0.795(2) 0.4051(6) 0.043(4) Uani 0.539(9) 1 d . . P C 1 C37B C 0.4539(13) 0.761(3) 0.3646(9) 0.104(3) Uani 0.539(9) 1 d D . P C 1 C38B C 0.5127(18) 0.677(3) 0.3451(12) 0.104(3) Uani 0.539(9) 1 d D . P C 1 H38B H 0.5583 0.6272 0.3666 0.125 Uiso 0.539(9) 1 calc R U P C 1 C39B C 0.4974(14) 0.672(3) 0.2883(10) 0.104(3) Uani 0.539(9) 1 d D . P C 1 H39B H 0.5307 0.6202 0.2705 0.125 Uiso 0.539(9) 1 calc R U P C 1 C40B C 0.4225(17) 0.759(3) 0.2649(10) 0.104(3) Uani 0.539(9) 1 d D . P C 1 H40B H 0.3974 0.7741 0.2302 0.125 Uiso 0.539(9) 1 calc R U P C 1 S1B S 0.3931(5) 0.8246(10) 0.3145(4) 0.104(3) Uani 0.539(9) 1 d D . P C 1 C35A C 0.5481(10) 0.671(2) 0.4541(6) 0.027(4) Uani 0.461(9) 1 d . . P C 2 C36A C 0.5285(10) 0.682(2) 0.4102(6) 0.027(4) Uani 0.461(9) 1 d . . P C 2 C37A C 0.4926(17) 0.706(4) 0.3664(11) 0.122(4) Uani 0.461(9) 1 d D . P C 2 C38A C 0.418(2) 0.793(4) 0.3377(15) 0.122(4) Uani 0.461(9) 1 d D . P C 2 H38A H 0.3820 0.8426 0.3536 0.146 Uiso 0.461(9) 1 calc R U P C 2 C39A C 0.4058(19) 0.795(4) 0.2809(13) 0.122(4) Uani 0.461(9) 1 d D . P C 2 H39A H 0.3625 0.8451 0.2574 0.146 Uiso 0.461(9) 1 calc R U P C 2 C40A C 0.4733(19) 0.703(4) 0.2678(11) 0.122(4) Uani 0.461(9) 1 d D . P C 2 H40A H 0.4802 0.6826 0.2353 0.146 Uiso 0.461(9) 1 calc R U P C 2 S1A S 0.5337(5) 0.6443(12) 0.3239(5) 0.122(4) Uani 0.461(9) 1 d D . P C 2 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 Cl1 0.121(3) 0.110(3) 0.094(3) -0.019(2) 0.034(2) -0.006(2) Cl2 0.123(3) 0.079(3) 0.211(5) 0.003(3) 0.110(3) 0.008(2) O1 0.052(4) 0.051(5) 0.066(5) 0.000(4) 0.012(4) 0.013(3) O2 0.070(5) 0.060(5) 0.068(5) -0.002(4) 0.035(4) 0.007(4) O3 0.057(5) 0.051(5) 0.065(5) 0.003(4) 0.020(4) 0.009(3) O4 0.064(5) 0.064(5) 0.051(5) -0.003(4) 0.006(4) 0.010(4) N1 0.047(5) 0.038(5) 0.063(6) -0.003(4) 0.018(5) 0.006(4) N2 0.040(5) 0.034(5) 0.071(7) 0.005(4) 0.011(5) 0.007(4) C1 0.059(7) 0.045(7) 0.048(7) 0.015(5) 0.012(6) -0.002(5) C2 0.045(6) 0.034(6) 0.064(8) 0.005(5) 0.010(6) 0.003(5) C3 0.043(6) 0.030(6) 0.044(6) 0.003(4) 0.008(5) -0.005(5) C4 0.045(6) 0.022(6) 0.064(7) -0.014(5) 0.026(6) -0.010(5) C5 0.037(6) 0.025(6) 0.058(7) 0.002(4) 0.015(5) 0.001(4) C6 0.061(7) 0.037(6) 0.046(7) -0.006(4) 0.029(6) -0.011(5) C7 0.052(7) 0.030(6) 0.070(8) -0.004(5) 0.019(6) 0.005(5) C8 0.041(6) 0.027(5) 0.029(6) -0.002(4) 0.015(5) -0.006(4) C9 0.050(6) 0.017(5) 0.063(7) -0.012(4) 0.021(5) -0.010(4) C10 0.047(6) 0.012(5) 0.062(7) -0.009(4) 0.014(5) -0.002(4) C11 0.038(6) 0.025(6) 0.062(7) 0.009(5) 0.008(5) 0.001(4) C12 0.060(7) 0.029(6) 0.055(7) 0.003(5) 0.013(5) -0.005(5) C13 0.048(6) 0.024(6) 0.047(7) -0.005(4) 0.019(5) -0.006(4) C14 0.050(6) 0.016(5) 0.043(6) 0.007(4) 0.012(5) -0.007(4) C15 0.047(6) 0.027(6) 0.038(6) 0.002(4) 0.007(5) -0.008(4) C16 0.052(7) 0.044(6) 0.039(6) -0.010(5) 0.016(5) -0.002(5) C17 0.041(6) 0.057(7) 0.050(7) -0.014(5) 0.011(5) -0.009(5) C18 0.035(6) 0.029(6) 0.074(8) -0.001(5) 0.010(6) -0.008(4) C19 0.029(6) 0.031(6) 0.049(7) 0.003(4) 0.000(5) -0.011(4) C20 0.049(6) 0.021(5) 0.041(6) -0.006(4) 0.023(5) 0.003(4) C21 0.050(6) 0.035(6) 0.044(6) 0.003(4) 0.012(5) -0.010(5) C23 0.060(7) 0.028(6) 0.050(7) -0.005(5) 0.024(6) -0.011(5) C24 0.060(7) 0.037(7) 0.072(9) 0.002(6) 0.036(7) -0.005(5) C25 0.059(7) 0.068(9) 0.072(8) -0.011(6) 0.034(6) 0.001(6) C26 0.058(9) 0.071(12) 0.22(2) -0.013(10) 0.020(10) -0.006(7) C27 0.074(9) 0.086(12) 0.141(14) -0.001(9) 0.029(9) -0.019(7) C28 0.081(11) 0.062(12) 0.31(3) -0.018(12) 0.048(14) 0.010(8) C29 0.086(8) 0.048(7) 0.071(8) -0.008(6) 0.030(6) 0.003(6) C30 0.051(7) 0.054(8) 0.097(9) -0.003(6) 0.027(6) 0.004(6) C31 0.098(11) 0.060(11) 0.25(2) 0.006(11) 0.074(13) 0.008(9) C32 0.121(11) 0.057(8) 0.073(8) 0.000(6) 0.018(7) -0.001(8) C33 0.088(11) 0.077(12) 0.33(3) 0.014(14) 0.101(15) 0.005(9) C34 0.091(10) 0.112(14) 0.144(14) 0.029(10) 0.033(9) -0.043(9) C41 0.081(8) 0.067(8) 0.090(9) 0.000(6) 0.041(7) 0.003(6) C22 0.049(6) 0.021(6) 0.066(8) -0.020(5) 0.012(5) -0.002(4) C35B 0.058(8) 0.042(9) 0.036(8) 0.001(6) 0.025(7) 0.007(6) C36B 0.058(8) 0.042(9) 0.036(8) 0.001(6) 0.025(7) 0.007(6) C37B 0.104(6) 0.060(5) 0.183(8) -0.062(4) 0.099(5) -0.038(4) C38B 0.104(6) 0.060(5) 0.183(8) -0.062(4) 0.099(5) -0.038(4) C39B 0.104(6) 0.060(5) 0.183(8) -0.062(4) 0.099(5) -0.038(4) C40B 0.104(6) 0.060(5) 0.183(8) -0.062(4) 0.099(5) -0.038(4) S1B 0.104(6) 0.060(5) 0.183(8) -0.062(4) 0.099(5) -0.038(4) C35A 0.038(8) 0.039(9) 0.003(7) 0.005(6) 0.001(6) -0.007(6) C36A 0.038(8) 0.039(9) 0.003(7) 0.005(6) 0.001(6) -0.007(6) C37A 0.089(6) 0.056(5) 0.176(10) 0.039(5) -0.044(5) -0.025(4) C38A 0.089(6) 0.056(5) 0.176(10) 0.039(5) -0.044(5) -0.025(4) C39A 0.089(6) 0.056(5) 0.176(10) 0.039(5) -0.044(5) -0.025(4) C40A 0.089(6) 0.056(5) 0.176(10) 0.039(5) -0.044(5) -0.025(4) S1A 0.089(6) 0.056(5) 0.176(10) 0.039(5) -0.044(5) -0.025(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 C2 N1 C1 122.6(8) C2 N1 C25 118.4(8) C1 N1 C25 119.0(8) C24 N2 C23 123.4(8) C24 N2 C30 119.6(9) C23 N2 C30 116.9(9) O2 C1 N1 120.8(9) O2 C1 C5 121.4(9) N1 C1 C5 117.8(9) O1 C2 N1 120.5(9) O1 C2 C3 120.6(9) N1 C2 C3 118.9(9) C12 C3 C4 117.2(9) C12 C3 C2 121.8(9) C4 C3 C2 120.9(9) C5 C4 C9 120.8(9) C5 C4 C3 118.3(8) C9 C4 C3 120.9(9) C6 C5 C4 118.7(8) C6 C5 C1 119.9(8) C4 C5 C1 121.4(9) C7 C6 C5 122.9(9) C7 C6 H6 118.6 C5 C6 H6 118.6 C6 C7 C8 120.2(9) C6 C7 H7 119.9 C8 C7 H7 119.9 C7 C8 C15 122.5(8) C7 C8 C9 120.6(8) C15 C8 C9 116.9(7) C10 C9 C4 120.2(9) C10 C9 C8 123.0(8) C4 C9 C8 116.8(8) C9 C10 C11 119.2(8) C9 C10 C13 119.8(9) C11 C10 C13 120.9(8) C35B C11 C12 113.2(11) C35B C11 C10 129.8(10) C12 C11 C10 117.0(9) C3 C12 C11 125.4(9) C3 C12 H12 117.3 C11 C12 H12 117.3 C22 C13 C14 117.2(9) C22 C13 C10 124.4(9) C14 C13 C10 118.4(8) C19 C14 C15 118.9(8) C19 C14 C13 119.8(8) C15 C14 C13 121.2(8) C16 C15 C14 117.9(8) C16 C15 C8 121.7(8) C14 C15 C8 120.4(8) C17 C16 C15 123.3(9) C17 C16 H16 118.4 C15 C16 H16 118.4 C16 C17 C18 119.3(9) C16 C17 H17 120.4 C18 C17 H17 120.4 C19 C18 C17 119.4(9) C19 C18 C24 123.2(10) C17 C18 C24 117.4(9) C18 C19 C14 121.2(9) C18 C19 C20 118.4(8) C14 C19 C20 120.3(8) C21 C20 C19 119.0(8) C21 C20 C23 120.7(8) C19 C20 C23 120.4(8) C20 C21 C22 121.4(9) C20 C21 H21 119.3 C22 C21 H21 119.3 O3 C23 N2 121.3(9) O3 C23 C20 121.4(9) N2 C23 C20 117.4(8) O4 C24 N2 120.7(9) O4 C24 C18 122.1(10) N2 C24 C18 117.1(10) C26 C25 C28 126.4(13) C26 C25 N1 114.3(10) C28 C25 N1 111.5(10) C26 C25 H25 99.3 C28 C25 H25 99.3 N1 C25 H25 99.3 C27 C26 C25 124.2(13) C27 C26 H26A 106.3 C25 C26 H26A 106.3 C27 C26 H26B 106.3 C25 C26 H26B 106.3 H26A C26 H26B 106.4 C26 C27 H27A 109.5 C26 C27 H27B 109.5 H27A C27 H27B 109.5 C26 C27 H27C 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C29 C28 C25 126.8(15) C29 C28 H28A 105.6 C25 C28 H28A 105.6 C29 C28 H28B 105.6 C25 C28 H28B 105.6 H28A C28 H28B 106.1 C28 C29 H29A 109.5 C28 C29 H29B 109.5 H29A C29 H29B 109.5 C28 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C33 C30 C31 124.5(13) C33 C30 N2 110.8(10) C31 C30 N2 114.2(9) C33 C30 H30 100.9 C31 C30 H30 100.9 N2 C30 H30 100.9 C32 C31 C30 121.7(13) C32 C31 H31A 106.9 C30 C31 H31A 106.9 C32 C31 H31B 106.9 C30 C31 H31B 106.9 H31A C31 H31B 106.7 C31 C32 H32A 109.5 C31 C32 H32B 109.5 H32A C32 H32B 109.5 C31 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C34 C33 C30 122.5(17) C34 C33 H33A 106.7 C30 C33 H33A 106.7 C34 C33 H33B 106.7 C30 C33 H33B 106.7 H33A C33 H33B 106.6 C33 C34 H34A 109.5 C33 C34 H34B 109.5 H34A C34 H34B 109.5 C33 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 Cl2 C41 Cl1 113.2(7) Cl2 C41 H41A 108.9 Cl1 C41 H41A 108.9 Cl2 C41 H41B 108.9 Cl1 C41 H41B 108.9 H41A C41 H41B 107.7 C13 C22 C21 122.2(9) C13 C22 H22 118.9 C21 C22 H22 118.9 C36B C35B C11 172.6(18) C35B C36B C37B 166(2) C36B C37B C38B 140(3) C36B C37B S1B 117.7(18) C38B C37B S1B 101.9(18) C37B C38B C39B 116(3) C37B C38B H38B 121.8 C39B C38B H38B 121.8 C40B C39B C38B 110(2) C40B C39B H39B 125.2 C38B C39B H39B 125.2 C39B C40B S1B 102.6(18) C39B C40B H40B 128.7 S1B C40B H40B 128.7 C37B S1B C40B 109.4(17) C35A C36A C37A 165(2) C36A C37A C38A 138(3) C36A C37A S1A 117(2) C38A C37A S1A 105(2) C37A C38A C39A 114(3) C37A C38A H38A 122.8 C39A C38A H38A 122.8 C40A C39A C38A 110(3) C40A C39A H39A 125.2 C38A C39A H39A 125.2 C39A C40A S1A 105(2) C39A C40A H40A 127.6 S1A C40A H40A 127.6 C37A S1A C40A 107(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cl1 C41 1.747(13) Cl2 C41 1.737(12) O1 C2 1.240(12) O2 C1 1.261(11) O3 C23 1.212(11) O4 C24 1.263(13) N1 C2 1.413(13) N1 C1 1.415(12) N1 C25 1.498(13) N2 C24 1.371(13) N2 C23 1.448(13) N2 C30 1.518(12) C1 C5 1.463(14) C2 C3 1.443(13) C3 C12 1.361(13) C3 C4 1.443(14) C4 C5 1.428(13) C4 C9 1.440(13) C5 C6 1.410(13) C6 C7 1.376(13) C6 H6 0.9500 C7 C8 1.394(13) C7 H7 0.9500 C8 C15 1.469(13) C8 C9 1.483(13) C9 C10 1.405(13) C10 C11 1.471(13) C10 C13 1.486(13) C11 C35B 1.39(2) C11 C12 1.426(13) C12 H12 0.9500 C13 C22 1.395(13) C13 C14 1.458(13) C14 C19 1.415(12) C14 C15 1.450(13) C15 C16 1.403(12) C16 C17 1.367(13) C16 H16 0.9500 C17 C18 1.438(13) C17 H17 0.9500 C18 C19 1.393(13) C18 C24 1.483(14) C19 C20 1.434(12) C20 C21 1.370(12) C20 C23 1.480(13) C21 C22 1.408(13) C21 H21 0.9500 C25 C26 1.438(17) C25 C28 1.47(2) C25 H25 1.0000 C26 C27 1.426(17) C26 H26A 0.9900 C26 H26B 0.9900 C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 C28 C29 1.43(2) C28 H28A 0.9900 C28 H28B 0.9900 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 C30 C33 1.481(18) C30 C31 1.491(19) C30 H30 1.0000 C31 C32 1.432(18) C31 H31A 0.9900 C31 H31B 0.9900 C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 C33 C34 1.42(2) C33 H33A 0.9900 C33 H33B 0.9900 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C41 H41A 0.9900 C41 H41B 0.9900 C22 H22 0.9500 C35B C36B 1.20(2) C36B C37B 1.24(2) C37B C38B 1.45(3) C37B S1B 1.594(19) C38B C39B 1.52(3) C38B H38B 0.9500 C39B C40B 1.48(3) C39B H39B 0.9500 C40B S1B 1.667(17) C40B H40B 0.9500 C35A C36A 1.17(2) C36A C37A 1.22(3) C37A C38A 1.51(4) C37A S1A 1.61(2) C38A C39A 1.52(4) C38A H38A 0.9500 C39A C40A 1.52(4) C39A H39A 0.9500 C40A S1A 1.698(18) C40A H40A 0.9500 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 C2 N1 C1 O2 179.0(8) C25 N1 C1 O2 0.3(14) C2 N1 C1 C5 -0.4(14) C25 N1 C1 C5 -179.1(8) C1 N1 C2 O1 -177.9(8) C25 N1 C2 O1 0.8(13) C1 N1 C2 C3 3.0(13) C25 N1 C2 C3 -178.3(8) O1 C2 C3 C12 0.2(14) N1 C2 C3 C12 179.3(8) O1 C2 C3 C4 177.2(8) N1 C2 C3 C4 -3.7(13) C12 C3 C4 C5 178.8(7) C2 C3 C4 C5 1.6(13) C12 C3 C4 C9 2.0(13) C2 C3 C4 C9 -175.2(8) C9 C4 C5 C6 -1.6(13) C3 C4 C5 C6 -178.4(7) C9 C4 C5 C1 177.9(8) C3 C4 C5 C1 1.1(13) O2 C1 C5 C6 -1.6(14) N1 C1 C5 C6 177.8(8) O2 C1 C5 C4 178.8(8) N1 C1 C5 C4 -1.8(13) C4 C5 C6 C7 1.7(14) C1 C5 C6 C7 -177.9(8) C5 C6 C7 C8 0.2(14) C6 C7 C8 C15 177.6(8) C6 C7 C8 C9 -2.1(13) C5 C4 C9 C10 178.9(8) C3 C4 C9 C10 -4.4(13) C5 C4 C9 C8 -0.2(12) C3 C4 C9 C8 176.5(7) C7 C8 C9 C10 -177.0(7) C15 C8 C9 C10 3.3(12) C7 C8 C9 C4 2.1(12) C15 C8 C9 C4 -177.6(7) C4 C9 C10 C11 3.3(13) C8 C9 C10 C11 -177.6(7) C4 C9 C10 C13 -178.5(7) C8 C9 C10 C13 0.5(13) C9 C10 C11 C35B -177.7(11) C13 C10 C11 C35B 4.2(17) C9 C10 C11 C12 -0.1(12) C13 C10 C11 C12 -178.3(8) C4 C3 C12 C11 1.3(14) C2 C3 C12 C11 178.5(9) C35B C11 C12 C3 175.7(11) C10 C11 C12 C3 -2.3(14) C9 C10 C13 C22 175.9(8) C11 C10 C13 C22 -5.9(13) C9 C10 C13 C14 -1.2(12) C11 C10 C13 C14 176.9(7) C22 C13 C14 C19 2.5(12) C10 C13 C14 C19 179.9(7) C22 C13 C14 C15 -179.5(7) C10 C13 C14 C15 -2.1(12) C19 C14 C15 C16 1.8(12) C13 C14 C15 C16 -176.3(7) C19 C14 C15 C8 -175.9(7) C13 C14 C15 C8 6.1(13) C7 C8 C15 C16 -3.8(13) C9 C8 C15 C16 176.0(8) C7 C8 C15 C14 173.8(8) C9 C8 C15 C14 -6.5(12) C14 C15 C16 C17 -1.9(14) C8 C15 C16 C17 175.7(8) C15 C16 C17 C18 0.3(14) C16 C17 C18 C19 1.5(14) C16 C17 C18 C24 -177.7(9) C17 C18 C19 C14 -1.6(13) C24 C18 C19 C14 177.6(8) C17 C18 C19 C20 -179.8(7) C24 C18 C19 C20 -0.7(13) C15 C14 C19 C18 -0.1(13) C13 C14 C19 C18 178.0(8) C15 C14 C19 C20 178.2(8) C13 C14 C19 C20 -3.8(12) C18 C19 C20 C21 -177.7(7) C14 C19 C20 C21 4.0(13) C18 C19 C20 C23 2.8(13) C14 C19 C20 C23 -175.5(7) C19 C20 C21 C22 -3.0(13) C23 C20 C21 C22 176.5(8) C24 N2 C23 O3 179.8(8) C30 N2 C23 O3 0.3(13) C24 N2 C23 C20 -0.2(13) C30 N2 C23 C20 -179.7(7) C21 C20 C23 O3 -1.9(13) C19 C20 C23 O3 177.6(8) C21 C20 C23 N2 178.1(7) C19 C20 C23 N2 -2.4(12) C23 N2 C24 O4 -179.7(7) C30 N2 C24 O4 -0.2(14) C23 N2 C24 C18 2.1(13) C30 N2 C24 C18 -178.3(8) C19 C18 C24 O4 -179.9(8) C17 C18 C24 O4 -0.7(14) C19 C18 C24 N2 -1.8(13) C17 C18 C24 N2 177.4(8) C2 N1 C25 C26 69.4(14) C1 N1 C25 C26 -111.8(13) C2 N1 C25 C28 -81.9(15) C1 N1 C25 C28 96.9(15) C28 C25 C26 C27 175.5(18) N1 C25 C26 C27 29(2) C26 C25 C28 C29 174.5(17) N1 C25 C28 C29 -38(3) C24 N2 C30 C33 -80.6(15) C23 N2 C30 C33 99.0(14) C24 N2 C30 C31 65.9(14) C23 N2 C30 C31 -114.5(13) C33 C30 C31 C32 175.2(16) N2 C30 C31 C32 34(2) C31 C30 C33 C34 175.4(18) N2 C30 C33 C34 -42(2) C14 C13 C22 C21 -1.6(13) C10 C13 C22 C21 -178.7(8) C20 C21 C22 C13 1.9(14) C35B C36B C37B C38B 2(11) C35B C36B C37B S1B -177(8) C36B C37B C38B C39B 179(3) S1B C37B C38B C39B -1.8(13) C37B C38B C39B C40B 0.4(15) C38B C39B C40B S1B 1.2(16) C36B C37B S1B C40B -178.3(18) C38B C37B S1B C40B 2.5(15) C39B C40B S1B C37B -2.3(18) C35A C36A C37A C38A 11(11) C35A C36A C37A S1A -174(8) C36A C37A C38A C39A 175(4) S1A C37A C38A C39A 0.1(14) C37A C38A C39A C40A 0.9(15) C38A C39A C40A S1A -1.4(19) C36A C37A S1A C40A -177(2) C38A C37A S1A C40A -0.9(18) C39A C40A S1A C37A 1(2)