#------------------------------------------------------------------------------ #$Date: 2024-12-06 22:39:57 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296701 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160176.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_7160176 loop_ _publ_author_name 'Liang, Peiyao' 'Chen, Siyi' 'Liu, Xin' 'Teng, Shenghan' 'Wang, Shoulei' _publ_section_title ; Base-promoted cascade vinylogous Michael/Michael addition of alkylidene succinimides for the construction of penta-substituted cyclopentanes. ; _journal_issue 45 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 8832 _journal_page_last 8837 _journal_paper_doi 10.1039/d4ob01455c _journal_volume 22 _journal_year 2024 _chemical_formula_moiety 'C36 H27 Cl N4 O4, 0.524[CH2Cl2]' _chemical_formula_sum 'C36.53 H28.05 Cl2.05 N4 O4' _chemical_formula_weight 659.65 _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 iterative _audit_creation_date 2024-08-27 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-09-05 deposited with the CCDC. 2024-10-09 downloaded from the CCDC. ; _cell_angle_alpha 85.940(2) _cell_angle_beta 81.147(2) _cell_angle_gamma 76.613(2) _cell_formula_units_Z 4 _cell_length_a 11.6545(7) _cell_length_b 15.2783(9) _cell_length_c 18.4930(10) _cell_measurement_reflns_used 9347 _cell_measurement_temperature 296.00 _cell_measurement_theta_max 26.98 _cell_measurement_theta_min 2.51 _cell_volume 3163.1(3) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0839 _diffrn_reflns_av_unetI/netI 0.0489 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 87224 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.522 _diffrn_reflns_theta_min 2.508 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.257 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6784 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1057 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.9099. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.385 _exptl_crystal_description block _exptl_crystal_F_000 1368 _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.53 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.297 _refine_diff_density_min -0.360 _refine_diff_density_rms 0.041 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 803 _refine_ls_number_reflns 14465 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.0901 _refine_ls_R_factor_gt 0.0494 _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^)+(0.0690P)^2^+0.3347P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1296 _refine_ls_wR_factor_ref 0.1451 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9241 _reflns_number_total 14465 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob01455c2.cif _cod_data_source_block 2023111501_0m_a _cod_depositor_comments 'Adding full bibliography for 7160176.cif.' _cod_database_code 7160176 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.946 _shelx_estimated_absorpt_t_min 0.873 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C46(H46), C53(H53), C14(H14), C54(H54), C21(H21), C11(H11) 2.b Aromatic/amide H refined with riding coordinates: C52(H52), C48(H48), C40(H40), C34(H34), C35(H35), C32(H32), C23(H23), C50(H50), C51(H51), C49(H49), C25(H25), C37(H37), C39(H39), C24(H24), C62(H62), C58(H58), C66(H66), C70(H70), C20(H20), C67(H67), C69(H69), C16(H16), C68(H68), C27(H27), C60(H60), C61(H61), C26(H26), C59(H59), C1(H1), C5(H5), C4(H4), C3(H3), C2(H2), C19(H19), C17(H17), C18(H18) 2.c Fitted hexagon refined as free rotating group: C1(C6,C5,C4,C3,C2) 2.d Idealised Me refined as rotating group: C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C72(H72A,H72B,H72C), C45(H45A,H45B, H45C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 88 electrons were found in a volume of 264\%A^3^ in 1 void per unit cell. This is consistent with the presence of 1.048[CH2Cl2] per formula unit which account for 88 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2023111501_0m_a.res in P-1 2023111501_0m_a.res created by SHELXL-2018/3 at 11:16:00 on 27-Aug-2024 REM Old TITL 2023111501_0m in P-1 REM SHELXT solution in P-1 REM R1 0.199, Rweak 0.084, Alpha 0.061, Orientation as input REM Formula found by SHELXT: C73 Cl4 N8 O8 CELL 0.71073 11.6545 15.2783 18.493 85.94 81.147 76.613 ZERR 4 0.0007 0.0009 0.001 0.002 0.002 0.002 LATT 1 SFAC C H Cl N O UNIT 146.1 112.2 8.2 16 16 L.S. 99 PLAN 4 SIZE 0.53 0.22 0.54 TEMP 22.85 CONF BOND $H LIST 2 MORE -1 fmap 2 acta ABIN OMIT -1 -1 1 OMIT -1 0 1 OMIT -1 3 0 OMIT 0 -2 1 OMIT 0 2 0 OMIT 1 -1 1 OMIT 1 0 1 OMIT 2 1 1 OMIT 5 2 7 REM REM REM WGHT 0.069000 0.334700 FVAR 0.55871 CL1 3 0.870683 -0.027316 0.585328 11.00000 0.05840 0.08447 = 0.11660 -0.02033 -0.00748 0.02136 CL2 3 -0.318108 0.956453 0.853965 11.00000 0.08332 0.06852 = 0.15398 -0.02556 -0.02513 0.02786 O8 5 0.135553 0.577919 0.967701 11.00000 0.06076 0.04653 = 0.04010 0.00199 -0.00691 -0.01714 O1 5 0.372350 0.327403 0.749791 11.00000 0.05573 0.04838 = 0.05000 -0.01635 -0.00310 -0.00872 O4 5 0.290796 0.187543 0.515764 11.00000 0.05851 0.04766 = 0.04805 -0.00647 -0.00594 -0.02061 O5 5 0.111364 0.562502 0.688888 11.00000 0.05990 0.06623 = 0.03859 -0.00970 0.00013 -0.00707 O2 5 0.004298 0.203917 0.688964 11.00000 0.05437 0.06803 = 0.05851 0.01527 -0.01228 -0.02653 O3 5 0.135104 0.398752 0.514603 11.00000 0.06372 0.06246 = 0.05844 0.02116 -0.00972 -0.01428 O6 5 0.144429 0.334210 0.920473 11.00000 0.04880 0.05629 = 0.07628 0.01481 -0.00898 -0.01754 N6 4 0.305477 0.400842 0.900901 11.00000 0.03614 0.04489 = 0.04445 -0.00560 -0.00606 -0.00533 O7 5 0.426399 0.500776 0.863953 11.00000 0.04154 0.07141 = 0.09800 0.00807 -0.01841 -0.02274 N4 4 0.043381 0.305402 0.595304 11.00000 0.04126 0.04511 = 0.04235 0.00233 -0.00712 -0.00716 N3 4 0.412315 0.283272 0.467726 11.00000 0.05356 0.04779 = 0.04037 -0.00289 -0.00017 -0.01587 N2 4 0.454875 0.353757 0.491768 11.00000 0.05262 0.04877 = 0.04957 0.00061 -0.00340 -0.01989 N7 4 0.182479 0.711978 0.920819 11.00000 0.05457 0.04373 = 0.04314 -0.00238 -0.00443 -0.01789 N1 4 0.549994 0.227768 0.716560 11.00000 0.04539 0.05033 = 0.04896 -0.01010 -0.00997 -0.01107 N5 4 -0.039338 0.687427 0.715056 11.00000 0.05175 0.05683 = 0.03906 0.00245 -0.00938 -0.00717 N8 4 0.221121 0.747783 0.851097 11.00000 0.05595 0.05068 = 0.05232 0.00348 -0.00332 -0.02341 C47 1 -0.079395 0.491284 0.825164 11.00000 0.03680 0.03678 = 0.04619 -0.00043 -0.00650 -0.00556 C64 1 0.160582 0.628408 0.916832 11.00000 0.03832 0.04108 = 0.04356 -0.00208 -0.00698 -0.00775 C46 1 0.025706 0.517921 0.848884 11.00000 0.03514 0.03899 = 0.03838 -0.00252 -0.00272 -0.00644 AFIX 13 H46 2 0.010239 0.521566 0.902319 11.00000 -1.20000 AFIX 0 C36 1 0.504580 0.151417 0.626443 11.00000 0.04022 0.03646 = 0.04193 -0.00221 -0.00120 -0.00888 C53 1 0.150955 0.456313 0.829356 11.00000 0.03597 0.04124 = 0.03977 -0.00625 -0.00415 -0.00701 AFIX 13 H53 2 0.153110 0.424175 0.784974 11.00000 -1.20000 AFIX 0 C63 1 0.171765 0.612031 0.835182 11.00000 0.03867 0.04058 = 0.03790 -0.00152 -0.00127 -0.00970 C13 1 0.065747 0.253005 0.659110 11.00000 0.04282 0.04452 = 0.04103 0.00083 -0.00390 -0.00777 C41 1 -0.052005 0.692780 0.839651 11.00000 0.03743 0.04175 = 0.04265 -0.00388 -0.00263 -0.00737 C7 1 0.344538 0.245370 0.521706 11.00000 0.04244 0.03994 = 0.04027 -0.00237 -0.00360 -0.00778 C14 1 0.176283 0.270462 0.682690 11.00000 0.04094 0.03734 = 0.03804 -0.00286 -0.00299 -0.00765 AFIX 13 H14 2 0.156244 0.297595 0.730770 11.00000 -1.20000 AFIX 0 C54 1 0.241601 0.516026 0.815199 11.00000 0.03573 0.04458 = 0.04127 -0.00360 -0.00108 -0.00777 AFIX 13 H54 2 0.275818 0.515318 0.763347 11.00000 -1.20000 AFIX 0 C9 1 0.422549 0.358884 0.561201 11.00000 0.04502 0.03984 = 0.04794 0.00003 -0.00460 -0.01264 C31 1 0.594205 0.159615 0.665939 11.00000 0.04495 0.04273 = 0.04607 -0.00124 -0.00410 -0.01189 C29 1 0.433594 0.266717 0.712344 11.00000 0.04674 0.03917 = 0.03974 -0.00315 -0.00183 -0.01298 C56 1 0.193993 0.389501 0.889061 11.00000 0.03666 0.04264 = 0.04679 -0.00519 -0.00316 -0.00701 C43 1 0.044533 0.611584 0.816955 11.00000 0.03805 0.04194 = 0.03591 -0.00309 -0.00273 -0.00920 C28 1 0.392998 0.221216 0.652321 11.00000 0.04063 0.03687 = 0.03943 -0.00511 -0.00312 -0.00847 C57 1 0.381652 0.340493 0.945660 11.00000 0.03594 0.05601 = 0.04284 -0.00085 -0.00423 -0.00216 C55 1 0.337157 0.474542 0.861564 11.00000 0.03535 0.04834 = 0.05269 -0.00756 -0.00088 -0.00796 C12 1 0.130568 0.353324 0.570677 11.00000 0.04510 0.03920 = 0.04815 0.00216 -0.00243 -0.00349 C21 1 0.278851 0.185852 0.685013 11.00000 0.04070 0.03699 = 0.03886 -0.00327 -0.00383 -0.01006 AFIX 13 H21 2 0.268057 0.143430 0.650651 11.00000 -1.20000 AFIX 0 C52 1 -0.075497 0.452200 0.758807 11.00000 0.04153 0.05993 = 0.06104 -0.02126 -0.00350 -0.00768 AFIX 43 H52 2 -0.003730 0.438440 0.727549 11.00000 -1.20000 AFIX 0 C22 1 0.283318 0.137005 0.759951 11.00000 0.04207 0.03907 = 0.04554 0.00171 -0.00654 -0.01299 C48 1 -0.187574 0.509949 0.870119 11.00000 0.04132 0.05901 = 0.04729 -0.00124 -0.00313 -0.01299 AFIX 43 H48 2 -0.192970 0.536046 0.914806 11.00000 -1.20000 AFIX 0 C44 1 0.046410 0.615329 0.732386 11.00000 0.04448 0.04956 = 0.03842 -0.00198 -0.00356 -0.01266 C8 1 0.346989 0.292694 0.591818 11.00000 0.04375 0.03710 = 0.04065 -0.00276 -0.00365 -0.01240 C11 1 0.217975 0.337191 0.625540 11.00000 0.04364 0.03382 = 0.04503 -0.00346 -0.00355 -0.00778 AFIX 13 H11 2 0.216484 0.393576 0.648225 11.00000 -1.20000 AFIX 0 C42 1 -0.095895 0.735957 0.777332 11.00000 0.04174 0.04535 = 0.04999 -0.00066 -0.00550 -0.01096 C65 1 0.162476 0.765427 0.983301 11.00000 0.04549 0.04640 = 0.05169 -0.00774 -0.00650 -0.01294 C40 1 -0.097312 0.728626 0.907282 11.00000 0.04763 0.05477 = 0.04981 -0.00900 -0.00340 -0.00533 AFIX 43 H40 2 -0.071715 0.699040 0.949594 11.00000 -1.20000 AFIX 0 C34 1 0.642412 0.029725 0.563688 11.00000 0.05946 0.04418 = 0.05812 -0.01117 -0.00016 -0.00415 AFIX 43 H34 2 0.660025 -0.014615 0.529176 11.00000 -1.20000 AFIX 0 C35 1 0.528833 0.084827 0.575737 11.00000 0.05190 0.04564 = 0.05031 -0.01011 -0.00623 -0.00717 AFIX 43 H35 2 0.469638 0.077025 0.549953 11.00000 -1.20000 AFIX 0 C32 1 0.707550 0.105360 0.655487 11.00000 0.04389 0.05638 = 0.06265 -0.00224 -0.01017 -0.00456 AFIX 43 H32 2 0.766465 0.111603 0.682151 11.00000 -1.20000 AFIX 0 C23 1 0.193995 0.159664 0.818328 11.00000 0.05797 0.05191 = 0.04597 0.00257 -0.00635 -0.00920 AFIX 43 H23 2 0.129854 0.207539 0.812658 11.00000 -1.20000 AFIX 0 C15 1 -0.052921 0.303064 0.556008 11.00000 0.03970 0.06532 = 0.04221 0.00501 -0.00608 -0.01056 C33 1 0.728422 0.040942 0.602845 11.00000 0.04731 0.04714 = 0.06540 -0.00114 0.00092 0.00193 C71 1 0.219368 0.691790 0.802898 11.00000 0.04505 0.04778 = 0.04712 0.00146 -0.00196 -0.01576 C50 1 -0.282709 0.452619 0.784077 11.00000 0.04358 0.06264 = 0.08735 -0.01196 -0.01773 -0.01355 AFIX 43 H50 2 -0.350538 0.439991 0.770419 11.00000 -1.20000 AFIX 0 C51 1 -0.176190 0.433513 0.738584 11.00000 0.05185 0.06899 = 0.07363 -0.02813 -0.01283 -0.01056 AFIX 43 H51 2 -0.171776 0.407814 0.693845 11.00000 -1.20000 AFIX 0 C49 1 -0.288241 0.490450 0.849771 11.00000 0.03768 0.07445 = 0.06681 -0.00464 -0.00397 -0.01391 AFIX 43 H49 2 -0.360122 0.503177 0.881011 11.00000 -1.20000 AFIX 0 C25 1 0.290312 0.041844 0.894834 11.00000 0.07250 0.07544 = 0.05855 0.02376 -0.01735 -0.02829 AFIX 43 H25 2 0.292929 0.010076 0.939567 11.00000 -1.20000 AFIX 0 C37 1 -0.179587 0.815948 0.780081 11.00000 0.05023 0.05365 = 0.07165 0.00673 -0.01671 -0.00371 AFIX 43 H37 2 -0.208305 0.844325 0.738200 11.00000 -1.20000 AFIX 0 C39 1 -0.181675 0.809506 0.911265 11.00000 0.05038 0.06327 = 0.07040 -0.02396 -0.00132 -0.00169 AFIX 43 H39 2 -0.212939 0.834865 0.956351 11.00000 -1.20000 AFIX 0 C24 1 0.197825 0.112617 0.885209 11.00000 0.07666 0.06638 = 0.04426 0.00201 -0.00268 -0.01901 AFIX 43 H24 2 0.136819 0.129522 0.923734 11.00000 -1.20000 AFIX 0 C38 1 -0.218648 0.851833 0.848012 11.00000 0.04767 0.04844 = 0.08871 -0.01160 -0.01121 0.00131 C62 1 0.435481 0.374614 0.995523 11.00000 0.05589 0.07274 = 0.05584 -0.00961 -0.01547 -0.00622 AFIX 43 H62 2 0.420999 0.436385 1.001182 11.00000 -1.20000 AFIX 0 C58 1 0.403131 0.249026 0.936931 11.00000 0.06035 0.05295 = 0.06550 0.00093 -0.01263 -0.00538 AFIX 43 H58 2 0.367282 0.226329 0.903085 11.00000 -1.20000 AFIX 0 C10 1 0.454040 0.428945 0.601951 11.00000 0.07962 0.05561 = 0.05963 0.00196 -0.00931 -0.03654 AFIX 137 H10A 2 0.513828 0.400760 0.631807 11.00000 -1.50000 H10B 2 0.384325 0.459844 0.632533 11.00000 -1.50000 H10C 2 0.484213 0.471275 0.567713 11.00000 -1.50000 AFIX 0 C66 1 0.160076 0.725959 1.053001 11.00000 0.07906 0.05118 = 0.05460 -0.00499 -0.01722 -0.01686 AFIX 43 H66 2 0.171717 0.663761 1.059453 11.00000 -1.20000 AFIX 0 C70 1 0.144181 0.858202 0.973491 11.00000 0.06957 0.04900 = 0.06360 -0.00541 -0.00149 -0.01697 AFIX 43 H70 2 0.144164 0.885177 0.926804 11.00000 -1.20000 AFIX 0 C20 1 -0.069534 0.221909 0.537847 11.00000 0.07035 0.08212 = 0.05807 0.00463 -0.01448 -0.03242 AFIX 43 H20 2 -0.018897 0.168427 0.550707 11.00000 -1.20000 AFIX 0 C30 1 0.618420 0.248181 0.770116 11.00000 0.06683 0.08313 = 0.07525 -0.02356 -0.02408 -0.01915 AFIX 137 H30A 2 0.642058 0.195528 0.800590 11.00000 -1.50000 H30B 2 0.570332 0.295902 0.799896 11.00000 -1.50000 H30C 2 0.688025 0.266586 0.745205 11.00000 -1.50000 AFIX 0 C67 1 0.140278 0.779339 1.113200 11.00000 0.08621 0.07228 = 0.05434 -0.01031 -0.01622 -0.01951 AFIX 43 H67 2 0.137642 0.752824 1.160093 11.00000 -1.20000 AFIX 0 C69 1 0.125851 0.910175 1.034794 11.00000 0.08636 0.05280 = 0.08509 -0.01930 0.00236 -0.01983 AFIX 43 H69 2 0.114301 0.972406 1.028761 11.00000 -1.20000 AFIX 0 C16 1 -0.125327 0.382645 0.535881 11.00000 0.05588 0.08584 = 0.05678 0.00921 -0.00739 0.00385 AFIX 43 H16 2 -0.112621 0.437516 0.547609 11.00000 -1.20000 AFIX 0 C68 1 0.124519 0.871169 1.104074 11.00000 0.07734 0.07690 = 0.07056 -0.02987 -0.00435 -0.02081 AFIX 43 H68 2 0.113027 0.906683 1.144525 11.00000 -1.20000 AFIX 0 C27 1 0.375623 0.064995 0.771374 11.00000 0.06151 0.06398 = 0.07671 0.02517 0.01083 0.00330 AFIX 43 H27 2 0.437223 0.047402 0.733316 11.00000 -1.20000 AFIX 0 C72 1 0.260803 0.709114 0.723903 11.00000 0.07766 0.07328 = 0.05404 0.00416 0.00642 -0.03635 AFIX 137 H72A 2 0.315553 0.656254 0.704372 11.00000 -1.50000 H72B 2 0.299923 0.758477 0.718931 11.00000 -1.50000 H72C 2 0.193603 0.723762 0.697561 11.00000 -1.50000 AFIX 0 C60 1 0.532206 0.224788 1.029090 11.00000 0.05297 0.09899 = 0.07851 0.02515 -0.01930 -0.00145 AFIX 43 H60 2 0.582540 0.185625 1.057449 11.00000 -1.20000 AFIX 0 C61 1 0.511230 0.315662 1.036934 11.00000 0.06455 0.10540 = 0.06870 0.00384 -0.03088 -0.01304 AFIX 43 H61 2 0.548135 0.338106 1.070363 11.00000 -1.20000 AFIX 0 C45 1 -0.070159 0.708215 0.641719 11.00000 0.08116 0.10054 = 0.04705 0.00504 -0.02078 -0.00096 AFIX 137 H45A 2 -0.049707 0.763903 0.623640 11.00000 -1.50000 H45B 2 -0.154169 0.713706 0.642939 11.00000 -1.50000 H45C 2 -0.026993 0.660788 0.610056 11.00000 -1.50000 AFIX 0 C26 1 0.378588 0.018519 0.837962 11.00000 0.06137 0.07824 = 0.09392 0.03970 -0.00580 -0.00116 AFIX 43 H26 2 0.442180 -0.029657 0.844025 11.00000 -1.20000 AFIX 0 C59 1 0.478664 0.191346 0.979116 11.00000 0.06449 0.06282 = 0.08986 0.01235 -0.01273 0.00105 AFIX 43 H59 2 0.493382 0.129521 0.973678 11.00000 -1.20000 AFIX 66 C1 1 0.412311 0.341684 0.342219 11.00000 0.13242 0.06457 = 0.05418 0.00508 -0.01091 0.00567 AFIX 43 H1 2 0.396107 0.400063 0.358543 11.00000 -1.20000 AFIX 65 C6 1 0.426118 0.268910 0.392144 11.00000 0.04945 0.05451 = 0.04064 -0.00011 -0.00279 -0.00922 C5 1 0.450337 0.181657 0.367747 11.00000 0.13176 0.05727 = 0.04756 -0.00435 -0.00032 -0.01807 AFIX 43 H5 2 0.459574 0.132966 0.401150 11.00000 -1.20000 AFIX 65 C4 1 0.460750 0.167177 0.293423 11.00000 0.15499 0.08084 = 0.05597 -0.01947 0.00542 -0.03235 AFIX 43 H4 2 0.476955 0.108799 0.277100 11.00000 -1.20000 AFIX 65 C3 1 0.446944 0.239951 0.243497 11.00000 0.10705 0.11853 = 0.04630 -0.00356 -0.00989 -0.02843 AFIX 43 H3 2 0.453911 0.230262 0.193770 11.00000 -1.20000 AFIX 65 C2 1 0.422725 0.327204 0.267894 11.00000 0.16882 0.09767 = 0.05211 0.01536 -0.02403 0.00360 AFIX 43 H2 2 0.413487 0.375895 0.234490 11.00000 -1.20000 AFIX 0 C19 1 -0.162547 0.220787 0.500191 11.00000 0.09828 0.15285 = 0.06340 0.01179 -0.02486 -0.07717 AFIX 43 H19 2 -0.175519 0.166158 0.488085 11.00000 -1.20000 AFIX 0 C17 1 -0.216790 0.379570 0.498123 11.00000 0.05398 0.16501 = 0.07315 0.02561 -0.02112 -0.00012 AFIX 43 H17 2 -0.266502 0.433051 0.484353 11.00000 -1.20000 AFIX 0 C18 1 -0.236042 0.300033 0.480519 11.00000 0.06084 0.23312 = 0.06152 0.03154 -0.02235 -0.06002 AFIX 43 H18 2 -0.298794 0.299148 0.455212 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2023111501_0m_a.res in P-1 REM wR2 = 0.1451, GooF = S = 1.057, Restrained GooF = 1.057 for all data REM R1 = 0.0494 for 9241 Fo > 4sig(Fo) and 0.0901 for all 14465 data REM 803 parameters refined using 0 restraints END WGHT 0.0690 0.3347 REM Highest difference peak 0.297, deepest hole -0.360, 1-sigma level 0.041 Q1 1 0.4469 0.1954 0.2923 11.00000 0.05 0.30 Q2 1 0.4434 0.2056 0.3648 11.00000 0.05 0.21 Q3 1 0.4411 0.2997 0.2690 11.00000 0.05 0.20 Q4 1 0.0763 0.8231 0.8092 11.00000 0.05 0.20 ; _shelx_res_checksum 37344 _shelx_fab_file ; -14 -10 1 2.2441 0.0044 -14 -10 2 1.2798 -0.0027 -14 -9 1 2.5381 0.0043 -14 -9 2 0.7908 -0.0036 -14 -9 3 -1.3128 -0.0045 -14 -8 1 2.0196 0.0053 -14 -8 2 0.2581 -0.0053 -14 -8 3 -1.1789 -0.0060 -14 -8 4 -0.9139 -0.0044 -14 -7 1 0.9315 0.0076 -14 -7 2 0.0505 -0.0088 -14 -7 3 -0.6194 -0.0065 -14 -7 4 -0.9153 -0.0022 -14 -6 1 -0.2620 0.0099 -14 -6 2 0.3414 -0.0139 -14 -6 3 0.0333 -0.0050 -14 -6 4 -0.9534 -0.0005 -14 -6 5 0.7952 0.0043 -14 -5 1 -1.1731 0.0103 -14 -5 2 0.9818 -0.0185 -14 -5 3 0.4448 -0.0025 -14 -5 4 -0.9919 0.0001 -14 -5 5 0.4400 0.0049 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-9.3968 0.0115 0 8 5 7.3169 -0.0165 0 8 6 0.3325 -0.0076 0 8 7 3.2006 0.0392 0 8 8 -3.8862 -0.0032 0 8 9 -5.6351 -0.0105 0 8 10 8.9060 0.0109 0 8 11 -0.5801 -0.0047 0 8 12 -5.2111 -0.0130 0 8 13 3.0036 0.0044 0 8 14 -0.3239 0.0102 0 8 15 -0.2714 -0.0117 0 8 16 1.2028 0.0057 0 8 17 -1.4809 0.0017 0 8 18 0.4653 -0.0024 0 8 19 0.3726 -0.0064 0 8 20 -0.7780 0.0111 0 8 21 0.5228 -0.0073 0 9 0 -6.2813 0.0932 0 9 1 2.9064 0.0697 0 9 2 11.2578 -0.1259 0 9 3 -10.2517 0.0027 0 9 4 -4.2355 0.0151 0 9 5 7.4177 -0.0192 0 9 6 -0.8863 -0.0034 0 9 7 1.3708 0.0365 0 9 8 -3.5587 -0.0029 0 9 9 -2.6914 -0.0093 0 9 10 7.4725 0.0120 0 9 11 -2.4209 -0.0074 0 9 12 -3.4770 -0.0137 0 9 13 3.0836 0.0044 0 9 14 -0.6727 0.0105 0 9 15 -0.0937 -0.0123 0 9 16 0.5369 0.0081 0 9 17 -0.8246 0.0008 0 9 18 0.2856 -0.0025 0 9 19 0.2543 -0.0062 0 9 20 -0.5421 0.0109 0 9 21 0.4403 -0.0073 0 10 0 -3.0724 0.0924 0 10 1 4.5393 0.0447 0 10 2 5.4441 -0.1112 0 10 3 -9.6478 0.0016 0 10 4 0.0342 0.0175 0 10 5 6.1412 -0.0208 0 10 6 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0.0019 10 3 18 -0.6563 -0.0018 10 3 19 0.4927 -0.0034 10 3 20 0.1680 0.0102 10 4 0 4.0863 0.0410 10 4 1 -2.0286 -0.0428 10 4 2 -2.5237 -0.0010 10 4 3 0.6589 -0.0068 10 4 4 2.3163 0.0272 10 4 5 0.9516 -0.0161 10 4 6 -3.6297 0.0058 10 4 7 -0.2866 -0.0041 10 4 8 3.8778 0.0028 10 4 9 -0.8200 -0.0133 10 4 10 -2.7502 0.0158 10 4 11 0.7256 -0.0048 10 4 12 1.2404 0.0024 10 4 13 0.6014 -0.0018 10 4 14 -1.3708 0.0048 10 4 15 -0.4593 -0.0122 10 4 16 1.4075 0.0069 10 4 17 -0.5549 0.0023 10 4 18 -0.2605 -0.0032 10 4 19 0.3484 -0.0013 10 4 20 -0.0599 0.0079 10 5 0 3.2725 0.0458 10 5 1 -3.6286 -0.0460 10 5 2 -1.5765 -0.0005 10 5 3 1.9388 -0.0033 10 5 4 1.8293 0.0203 10 5 5 -0.3286 -0.0158 10 5 6 -3.5637 0.0104 10 5 7 1.2279 -0.0038 10 5 8 3.6922 -0.0002 10 5 9 -2.3647 -0.0102 10 5 10 -2.1103 0.0137 10 5 11 1.4902 -0.0069 10 5 12 0.9310 0.0037 10 5 13 0.3530 0.0005 10 5 14 -1.5903 0.0018 10 5 15 0.0872 -0.0102 10 5 16 1.0652 0.0066 10 5 17 -0.5229 0.0028 10 5 18 0.0526 -0.0047 10 5 19 -0.0521 0.0004 10 5 20 -0.0886 0.0058 10 6 0 1.6672 0.0475 10 6 1 -4.5123 -0.0452 10 6 2 -0.0622 -0.0010 10 6 3 2.7042 0.0002 10 6 4 0.7590 0.0130 10 6 5 -1.3673 -0.0145 10 6 6 -2.6653 0.0148 10 6 7 2.4031 -0.0041 10 6 8 2.6836 -0.0029 10 6 9 -3.4387 -0.0067 10 6 10 -0.8693 0.0111 10 6 11 1.7987 -0.0080 10 6 12 0.4890 0.0045 10 6 13 0.0427 0.0024 10 6 14 -1.5065 -0.0005 10 6 15 0.5341 -0.0084 10 6 16 0.5940 0.0066 10 6 17 -0.2006 0.0027 10 6 18 0.0091 -0.0063 10 6 19 -0.3594 0.0021 10 6 20 0.0584 0.0039 10 7 0 -0.2130 0.0468 10 7 1 -4.4760 -0.0420 10 7 2 1.6694 -0.0021 10 7 3 2.7063 0.0031 10 7 4 -0.6239 0.0060 10 7 5 -1.7635 -0.0123 10 7 6 -1.2535 0.0179 10 7 7 2.7520 -0.0046 10 7 8 1.3214 -0.0051 10 7 9 -3.7109 -0.0034 10 7 10 0.4902 0.0085 10 7 11 1.7140 -0.0083 10 7 12 -0.1187 0.0045 10 7 13 -0.1936 0.0041 10 7 14 -1.0898 -0.0024 10 7 15 0.6973 -0.0069 10 7 16 0.2877 0.0071 10 7 17 0.0382 0.0016 10 7 18 -0.2729 -0.0072 10 7 19 -0.3192 0.0038 10 8 0 -1.8695 0.0435 10 8 1 -3.5614 -0.0375 10 8 2 3.2500 -0.0027 10 8 3 1.8301 0.0050 10 8 4 -1.8631 0.0004 10 8 5 -1.3309 -0.0101 10 8 6 -0.0313 0.0193 10 8 7 2.3702 -0.0045 10 8 8 0.1584 -0.0067 10 8 9 -3.3167 -0.0004 10 8 10 1.6520 0.0063 10 8 11 1.2495 -0.0084 10 8 12 -0.8113 0.0040 10 8 13 -0.1196 0.0056 10 8 14 -0.5798 -0.0040 10 8 15 0.6264 -0.0051 10 8 16 0.1852 0.0073 10 8 17 -0.0437 -0.0002 10 8 18 -0.4317 -0.0071 10 8 19 -0.0148 0.0052 10 9 0 -3.0078 0.0375 10 9 1 -1.9667 -0.0318 10 9 2 4.3081 -0.0029 10 9 3 0.1843 0.0057 10 9 4 -2.4345 -0.0033 10 9 5 -0.3721 -0.0086 10 9 6 0.5114 0.0197 10 9 7 1.8341 -0.0037 10 9 8 -0.7040 -0.0078 10 9 9 -2.4791 0.0019 10 9 10 2.4173 0.0041 10 9 11 0.3984 -0.0084 10 9 12 -1.2455 0.0036 10 9 13 0.2412 0.0066 10 9 14 -0.2317 -0.0053 10 9 15 0.4838 -0.0030 10 9 16 0.1117 0.0069 10 9 17 -0.3017 -0.0019 10 9 18 -0.2785 -0.0062 10 10 0 -3.4979 0.0296 10 10 1 -0.0204 -0.0251 10 10 2 4.5087 -0.0031 10 10 3 -1.7918 0.0058 10 10 4 -2.0855 -0.0055 10 10 5 0.5302 -0.0078 10 10 6 0.5282 0.0195 10 10 7 1.4838 -0.0026 10 10 8 -1.4373 -0.0083 10 10 9 -1.2920 0.0033 10 10 10 2.5498 0.0023 10 10 11 -0.5814 -0.0082 10 10 12 -1.1535 0.0033 10 10 13 0.5918 0.0070 10 10 14 -0.0866 -0.0061 10 10 15 0.3332 -0.0009 10 10 16 -0.0227 0.0058 10 10 17 -0.4342 -0.0031 10 10 18 0.0405 -0.0051 10 11 0 -3.2986 0.0213 10 11 1 1.7967 -0.0181 10 11 2 3.7231 -0.0034 10 11 3 -3.4277 0.0054 10 11 4 -1.0635 -0.0066 10 11 5 1.0705 -0.0070 10 11 6 0.4475 0.0186 10 11 7 1.0947 -0.0016 10 11 8 -1.9363 -0.0079 10 11 9 0.0201 0.0037 10 11 10 1.9778 0.0009 10 11 11 -1.2182 -0.0078 10 11 12 -0.6941 0.0032 10 11 13 0.7200 0.0067 10 11 14 -0.0617 -0.0063 10 11 15 0.1603 0.0010 10 11 16 -0.1157 0.0045 10 11 17 -0.3382 -0.0039 10 12 0 -2.5169 0.0139 10 12 1 2.9495 -0.0119 10 12 2 2.2176 -0.0036 10 12 3 -4.1773 0.0046 10 12 4 0.0996 -0.0066 10 12 5 1.4156 -0.0058 10 12 6 0.2872 0.0164 10 12 7 0.4328 -0.0006 10 12 8 -1.8266 -0.0069 10 12 9 0.9365 0.0035 10 12 10 1.0831 -0.0002 10 12 11 -1.3003 -0.0073 10 12 12 -0.2642 0.0031 10 12 13 0.6867 0.0063 10 12 14 -0.1254 -0.0063 10 12 15 0.0253 0.0026 10 12 16 -0.0750 0.0032 10 13 0 -1.4885 0.0077 10 13 1 3.1250 -0.0071 10 13 2 0.6057 -0.0031 10 13 3 -3.9408 0.0034 10 13 4 1.0409 -0.0054 10 13 5 1.7420 -0.0045 10 13 6 -0.3300 0.0129 10 13 7 -0.1379 0.0003 10 13 8 -1.0862 -0.0053 10 13 9 1.0443 0.0029 10 13 10 0.4820 -0.0011 10 13 11 -1.1074 -0.0066 10 13 12 -0.0348 0.0030 10 13 13 0.6191 0.0056 10 13 14 -0.2604 -0.0062 10 13 15 0.0324 0.0041 10 14 0 -0.6578 0.0027 10 14 1 2.4713 -0.0034 10 14 2 -0.4998 -0.0022 10 14 3 -3.0409 0.0019 10 14 4 1.7157 -0.0036 10 14 5 1.7837 -0.0034 10 14 6 -1.4192 0.0088 10 14 7 0.0192 0.0014 10 14 8 -0.3214 -0.0032 10 14 9 0.5314 0.0020 10 14 10 0.4269 -0.0020 10 14 11 -1.0197 -0.0056 10 14 12 0.1261 0.0027 10 14 13 0.5029 0.0048 10 14 14 -0.3503 -0.0055 10 15 0 -0.2873 -0.0007 10 15 1 1.5189 -0.0008 10 15 2 -0.8577 -0.0012 10 15 3 -1.9247 0.0004 10 15 4 2.1249 -0.0019 10 15 5 1.1183 -0.0025 10 15 6 -2.2478 0.0049 10 15 7 0.9196 0.0025 10 15 8 -0.1747 -0.0012 10 15 9 0.0235 0.0009 10 15 10 0.6026 -0.0027 10 15 11 -1.0409 -0.0041 10 15 12 0.3057 0.0019 10 15 13 0.2923 0.0041 10 16 0 -0.2943 -0.0025 10 16 1 0.7980 0.0008 10 16 2 -0.6646 -0.0003 10 16 3 -0.9238 -0.0008 10 16 4 2.1040 -0.0008 10 16 5 -0.1316 -0.0013 10 16 6 -2.0214 0.0016 10 16 7 1.7565 0.0032 10 16 8 -0.6034 0.0004 10 16 9 -0.0859 -0.0003 10 16 10 0.5940 -0.0030 10 16 11 -0.8953 -0.0025 10 17 0 -0.3998 -0.0030 10 17 1 0.4943 0.0013 10 17 2 -0.2970 0.0004 10 17 3 -0.2310 -0.0018 10 17 4 1.5399 -0.0001 10 17 5 -1.1923 0.0001 10 17 6 -0.8368 -0.0008 10 17 7 1.7500 0.0034 11 -9 0 0.2649 -0.0452 11 -9 1 -0.4015 0.0342 11 -9 2 -0.2060 -0.0030 11 -9 3 0.4405 -0.0061 11 -9 4 0.7102 0.0148 11 -9 5 -0.9859 -0.0009 11 -9 6 -0.1328 -0.0035 11 -9 7 0.4187 -0.0064 11 -9 8 0.0085 0.0041 11 -8 0 0.3341 -0.0365 11 -8 1 -0.6987 0.0313 11 -8 2 -0.1890 -0.0047 11 -8 3 0.8240 -0.0036 11 -8 4 0.5893 0.0126 11 -8 5 -1.2492 0.0003 11 -8 6 -0.1538 -0.0046 11 -8 7 0.6992 -0.0098 11 -8 8 -0.0016 0.0114 11 -8 9 -0.2417 -0.0094 11 -8 10 -0.2337 0.0012 11 -7 0 0.5080 -0.0263 11 -7 1 -1.1157 0.0199 11 -7 2 0.0422 -0.0012 11 -7 3 1.0982 -0.0065 11 -7 4 0.2087 0.0147 11 -7 5 -1.2804 0.0017 11 -7 6 -0.1437 -0.0087 11 -7 7 0.9565 -0.0076 11 -7 8 -0.1199 0.0144 11 -7 9 -0.4570 -0.0162 11 -7 10 -0.0445 0.0073 11 -7 11 0.2305 0.0064 11 -7 12 0.4602 -0.0040 11 -6 0 0.5076 -0.0185 11 -6 1 -1.4827 0.0071 11 -6 2 0.4680 0.0025 11 -6 3 1.0714 -0.0118 11 -6 4 -0.1742 0.0225 11 -6 5 -1.2000 -0.0010 11 -6 6 -0.0006 -0.0116 11 -6 7 1.1031 -0.0024 11 -6 8 -0.3252 0.0113 11 -6 9 -0.5420 -0.0191 11 -6 10 0.1120 0.0141 11 -6 11 0.3525 0.0006 11 -6 12 0.3610 -0.0032 11 -6 13 -0.5209 -0.0028 11 -5 0 0.0849 -0.0107 11 -5 1 -1.5088 -0.0043 11 -5 2 0.8863 0.0030 11 -5 3 0.8056 -0.0142 11 -5 4 -0.4334 0.0315 11 -5 5 -1.1339 -0.0077 11 -5 6 0.3836 -0.0103 11 -5 7 1.0209 0.0010 11 -5 8 -0.5532 0.0053 11 -5 9 -0.5859 -0.0170 11 -5 10 0.3317 0.0177 11 -5 11 0.5337 -0.0057 11 -5 12 -0.0502 0.0018 11 -5 13 -0.4349 -0.0025 11 -5 14 0.0012 0.0055 11 -5 15 0.2208 -0.0090 11 -4 0 -0.6425 0.0010 11 -4 1 -1.0559 -0.0151 11 -4 2 1.1196 0.0012 11 -4 3 0.4804 -0.0121 11 -4 4 -0.6601 0.0368 11 -4 5 -1.0284 -0.0149 11 -4 6 0.9583 -0.0057 11 -4 7 0.6698 0.0006 11 -4 8 -0.7899 0.0006 11 -4 9 -0.5822 -0.0127 11 -4 10 0.7670 0.0174 11 -4 11 0.5240 -0.0084 11 -4 12 -0.6266 0.0065 11 -4 13 -0.0331 -0.0055 11 -4 14 -0.0371 0.0051 11 -4 15 0.1623 -0.0068 11 -3 0 -1.2423 0.0167 11 -3 1 -0.2673 -0.0263 11 -3 2 1.1637 -0.0005 11 -3 3 0.1311 -0.0080 11 -3 4 -0.9392 0.0372 11 -3 5 -0.7210 -0.0199 11 -3 6 1.5073 -0.0004 11 -3 7 0.1169 -0.0021 11 -3 8 -1.0456 -0.0009 11 -3 9 -0.3326 -0.0099 11 -3 10 1.2759 0.0160 11 -3 11 0.1219 -0.0077 11 -3 12 -1.0125 0.0074 11 -3 13 0.4388 -0.0075 11 -3 14 -0.2109 0.0071 11 -3 15 0.2698 -0.0070 11 -3 16 -0.1338 0.0070 11 -2 0 -1.3545 0.0326 11 -2 1 0.5836 -0.0366 11 -2 2 1.0813 -0.0012 11 -2 3 -0.3687 -0.0047 11 -2 4 -1.1447 0.0346 11 -2 5 -0.1590 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-0.5723 0.0027 11 0 13 0.9068 0.0014 11 0 14 0.1808 0.0047 11 0 15 -0.2744 -0.0117 11 0 16 -0.4264 0.0069 11 0 17 0.5205 -0.0021 11 0 18 -0.1315 0.0011 11 1 0 0.4566 0.0615 11 1 1 2.0209 -0.0528 11 1 2 -0.8283 -0.0058 11 1 3 -1.8454 0.0029 11 1 4 0.3267 0.0209 11 1 5 1.4262 -0.0250 11 1 6 0.6493 0.0178 11 1 7 -2.1394 -0.0035 11 1 8 0.3951 -0.0067 11 1 9 1.6651 -0.0050 11 1 10 -0.7346 0.0175 11 1 11 -0.8593 -0.0128 11 1 12 -0.2438 0.0037 11 1 13 1.1245 0.0034 11 1 14 0.0624 0.0019 11 1 15 -0.7480 -0.0112 11 1 16 0.0162 0.0073 11 1 17 0.6505 -0.0005 11 1 18 -0.4915 -0.0016 11 2 0 1.3935 0.0635 11 2 1 1.6970 -0.0536 11 2 2 -1.9924 -0.0068 11 2 3 -1.3578 0.0058 11 2 4 1.1526 0.0143 11 2 5 1.3996 -0.0234 11 2 6 -0.2208 0.0218 11 2 7 -2.1005 -0.0040 11 2 8 1.2759 -0.0081 11 2 9 1.3514 -0.0022 11 2 10 -1.3702 0.0146 11 2 11 -0.7634 -0.0133 11 2 12 0.3473 0.0042 11 2 13 1.1446 0.0047 11 2 14 -0.3224 -0.0003 11 2 15 -0.9065 -0.0099 11 2 16 0.5148 0.0079 11 2 17 0.5333 0.0002 11 2 18 -0.7998 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12 -0.7859 0.0056 13 0 13 0.5290 0.0019 13 0 14 0.8176 -0.0076 13 1 0 0.5411 0.0217 13 1 1 0.3665 -0.0148 13 1 2 -0.2399 0.0071 13 1 3 -0.8844 -0.0054 13 1 4 0.1464 -0.0155 13 1 5 0.7640 -0.0006 13 1 6 0.0847 0.0135 13 1 7 -0.3812 0.0010 13 1 8 -0.2790 -0.0033 13 1 9 0.8381 0.0128 13 1 10 0.0958 -0.0145 13 1 11 -1.0837 -0.0016 13 1 12 -0.2626 0.0044 13 1 13 0.6988 0.0003 13 1 14 0.6862 -0.0061 13 2 0 0.8521 0.0156 13 2 1 0.0913 -0.0115 13 2 2 -0.2838 0.0072 13 2 3 -0.8859 -0.0060 13 2 4 0.5316 -0.0179 13 2 5 0.7431 0.0048 13 2 6 -0.3875 0.0106 13 2 7 -0.2384 0.0014 13 2 8 0.0226 -0.0012 13 2 9 0.8137 0.0109 13 2 10 -0.3372 -0.0160 13 2 11 -1.1831 0.0007 13 2 12 0.3156 0.0033 13 2 13 0.7233 -0.0008 13 2 14 0.4454 -0.0045 13 2 15 -0.7152 0.0132 13 3 0 0.8317 0.0087 13 3 1 -0.0881 -0.0081 13 3 2 -0.3500 0.0071 13 3 3 -0.6148 -0.0050 13 3 4 0.7723 -0.0189 13 3 5 0.3929 0.0083 13 3 6 -0.5524 0.0080 13 3 7 -0.0839 0.0010 13 3 8 0.2407 0.0002 13 3 9 0.6966 0.0101 13 3 10 -0.7531 -0.0167 13 3 11 -0.9555 0.0019 13 3 12 0.6908 0.0024 13 3 13 0.7113 -0.0014 13 3 14 0.0587 -0.0033 13 3 15 -0.7471 0.0132 13 4 0 0.7162 0.0024 13 4 1 -0.1558 -0.0048 13 4 2 -0.5019 0.0075 13 4 3 -0.1363 -0.0035 13 4 4 0.6960 -0.0192 13 4 5 0.0444 0.0106 13 4 6 -0.5014 0.0054 13 4 7 -0.0272 -0.0001 13 4 8 0.4550 0.0021 13 4 9 0.4577 0.0096 13 4 10 -0.9862 -0.0171 13 4 11 -0.5963 0.0024 13 4 12 0.8530 0.0018 13 4 13 0.6750 -0.0017 13 4 14 -0.4179 -0.0027 13 4 15 -0.5121 0.0128 13 5 0 0.7490 -0.0030 13 5 1 -0.4013 -0.0009 13 5 2 -0.6557 0.0079 13 5 3 0.4006 -0.0028 13 5 4 0.4270 -0.0184 13 5 5 -0.1442 0.0117 13 5 6 -0.4931 0.0027 13 5 7 0.0971 -0.0013 13 5 8 0.6144 0.0043 13 5 9 0.1072 0.0087 13 5 10 -0.9826 -0.0170 13 5 11 -0.2628 0.0026 13 5 12 0.9299 0.0016 13 5 13 0.4863 -0.0020 13 5 14 -0.7603 -0.0025 13 5 15 -0.0977 0.0126 13 6 0 0.7686 -0.0073 13 6 1 -1.0232 0.0035 13 6 2 -0.6077 0.0068 13 6 3 0.8740 -0.0023 13 6 4 0.1943 -0.0164 13 6 5 -0.3327 0.0115 13 6 6 -0.5608 0.0005 13 6 7 0.4540 -0.0019 13 6 8 0.5621 0.0060 13 6 9 -0.2847 0.0074 13 6 10 -0.7688 -0.0159 13 6 11 0.0490 0.0026 13 6 12 0.9287 0.0018 13 6 13 0.0849 -0.0027 13 6 14 -0.7639 -0.0023 13 6 15 0.2215 0.0125 13 7 0 0.3216 -0.0099 13 7 1 -1.7644 0.0075 13 7 2 -0.2445 0.0042 13 7 3 1.2371 -0.0012 13 7 4 0.0400 -0.0139 13 7 5 -0.6989 0.0105 13 7 6 -0.4937 -0.0008 13 7 7 0.9625 -0.0024 13 7 8 0.2138 0.0065 13 7 9 -0.6197 0.0062 13 7 10 -0.3436 -0.0140 13 7 11 0.3354 0.0025 13 7 12 0.7375 0.0019 13 7 13 -0.3927 -0.0038 13 7 14 -0.4539 -0.0017 13 8 0 -0.7596 -0.0107 13 8 1 -2.0416 0.0096 13 8 2 0.2785 0.0014 13 8 3 1.4702 0.0004 13 8 4 -0.1847 -0.0114 13 8 5 -1.1543 0.0093 13 8 6 -0.1307 -0.0015 13 8 7 1.3649 -0.0030 13 8 8 -0.3523 0.0061 13 8 9 -0.7695 0.0056 13 8 10 0.2592 -0.0118 13 8 11 0.4575 0.0023 13 8 12 0.3481 0.0018 13 8 13 -0.7490 -0.0046 13 8 14 -0.0242 -0.0006 13 9 0 -1.9617 -0.0108 13 9 1 -1.5055 0.0098 13 9 2 0.6014 -0.0001 13 9 3 1.5566 0.0015 13 9 4 -0.5938 -0.0087 13 9 5 -1.4173 0.0079 13 9 6 0.4682 -0.0021 13 9 7 1.4297 -0.0037 13 9 8 -0.9237 0.0053 13 9 9 -0.6205 0.0054 13 9 10 0.8246 -0.0096 13 9 11 0.3127 0.0022 13 9 12 -0.0834 0.0011 13 9 13 -0.8930 -0.0049 13 10 0 -2.4092 -0.0110 13 10 1 -0.4588 0.0095 13 10 2 0.4642 -0.0002 13 10 3 1.5117 0.0014 13 10 4 -1.1330 -0.0056 13 10 5 -1.2559 0.0061 13 10 6 1.0936 -0.0027 13 10 7 1.0589 -0.0038 13 10 8 -1.2193 0.0045 13 10 9 -0.2338 0.0051 13 10 10 1.0559 -0.0074 13 10 11 0.0303 0.0022 13 10 12 -0.4162 0.0001 13 10 13 -0.8163 -0.0045 13 11 0 -1.6695 -0.0112 13 11 1 0.3487 0.0093 13 11 2 -0.0196 -0.0001 13 11 3 1.3599 0.0005 13 11 4 -1.6302 -0.0021 13 11 5 -0.6076 0.0040 13 11 6 1.4853 -0.0031 13 11 7 0.3375 -0.0032 13 11 8 -1.0339 0.0032 13 11 9 0.0941 0.0044 13 11 10 0.8983 -0.0047 13 11 11 -0.1613 0.0022 13 11 12 -0.6258 -0.0012 13 12 0 -0.2265 -0.0105 13 12 1 0.3941 0.0091 13 12 2 -0.4334 -0.0003 13 12 3 1.0589 -0.0003 13 12 4 -1.8622 0.0009 13 12 5 0.3915 0.0018 13 12 6 1.3944 -0.0032 13 12 7 -0.4282 -0.0020 13 12 8 -0.4485 0.0015 13 12 9 0.0865 0.0034 13 12 10 0.6251 -0.0017 13 13 0 0.9155 -0.0086 13 13 1 -0.1543 0.0080 13 13 2 -0.4504 -0.0006 13 13 3 0.5377 -0.0007 13 13 4 -1.6068 0.0029 13 13 5 1.3631 0.0001 13 13 6 0.7546 -0.0030 13 13 7 -0.8353 -0.0009 13 13 8 0.1401 -0.0003 14 -3 2 -0.7359 0.0119 14 -3 3 -0.4441 -0.0015 14 -3 4 0.5711 -0.0215 14 -2 0 -0.0273 0.0139 14 -2 1 0.2905 -0.0198 14 -2 2 -0.4492 0.0176 14 -2 3 -0.3498 -0.0073 14 -2 4 0.3660 -0.0174 14 -2 5 -0.2662 0.0142 14 -2 6 -0.0733 -0.0071 14 -2 7 0.5402 0.0101 14 -2 8 -0.1047 -0.0083 14 -1 0 -0.3130 0.0031 14 -1 1 0.4197 -0.0106 14 -1 2 -0.1574 0.0173 14 -1 3 -0.4696 -0.0099 14 -1 4 0.0760 -0.0147 14 -1 5 -0.1585 0.0093 14 -1 6 0.1058 -0.0056 14 -1 7 0.7651 0.0123 14 -1 8 -0.5283 -0.0112 14 -1 9 -0.0802 0.0143 14 0 0 -0.3805 -0.0032 14 0 1 0.7345 -0.0009 14 0 2 -0.1722 0.0127 14 0 3 -0.6607 -0.0091 14 0 4 -0.1049 -0.0152 14 0 5 0.1688 0.0062 14 0 6 0.2897 -0.0017 14 0 7 0.5554 0.0110 14 0 8 -0.7176 -0.0100 14 0 9 0.1036 0.0185 14 0 10 0.4616 -0.0119 14 1 0 -0.1403 -0.0058 14 1 1 0.8849 0.0054 14 1 2 -0.4733 0.0075 14 1 3 -0.6759 -0.0068 14 1 4 -0.0563 -0.0166 14 1 5 0.5545 0.0063 14 1 6 0.1727 0.0011 14 1 7 0.1862 0.0084 14 1 8 -0.5363 -0.0068 14 1 9 0.1818 0.0185 14 1 10 0.4447 -0.0171 14 1 11 -0.6419 -0.0035 14 2 0 0.2180 -0.0083 14 2 1 0.6836 0.0091 14 2 2 -0.7561 0.0031 14 2 3 -0.3885 -0.0047 14 2 4 0.1538 -0.0165 14 2 5 0.6544 0.0074 14 2 6 -0.1807 0.0023 14 2 7 0.0283 0.0059 14 2 8 -0.2297 -0.0038 14 2 9 0.1649 0.0162 14 2 10 0.3837 -0.0194 14 2 11 -0.8259 0.0001 14 3 0 0.4480 -0.0116 14 3 1 0.2883 0.0117 14 3 2 -0.7708 -0.0003 14 3 3 0.1278 -0.0023 14 3 4 0.2573 -0.0146 14 3 5 0.3174 0.0078 14 3 6 -0.3674 0.0025 14 3 7 0.0882 0.0033 14 3 8 -0.0402 -0.0017 14 3 9 0.1964 0.0135 14 3 10 0.1860 -0.0191 14 3 11 -0.8854 0.0030 14 3 12 0.1198 0.0053 14 4 0 0.5045 -0.0141 14 4 1 -0.0286 0.0134 14 4 2 -0.5430 -0.0024 14 4 3 0.6681 0.0002 14 4 4 -0.0053 -0.0122 14 4 5 -0.1714 0.0076 14 4 6 -0.1505 0.0020 14 4 7 0.0926 0.0006 14 4 8 0.0731 0.0001 14 4 9 0.2736 0.0111 14 4 10 -0.1441 -0.0171 14 4 11 -0.7055 0.0048 14 4 12 0.3264 0.0030 14 5 0 0.5196 -0.0147 14 5 1 -0.2186 0.0136 14 5 2 -0.2681 -0.0028 14 5 3 1.0242 0.0016 14 5 4 -0.5962 -0.0096 14 5 5 -0.3637 0.0071 14 5 6 0.2396 0.0006 14 5 7 -0.0622 -0.0016 14 5 8 0.2459 0.0018 14 5 9 0.2347 0.0088 14 5 10 -0.4211 -0.0143 14 5 11 -0.3738 0.0056 14 5 12 0.3511 0.0009 14 6 0 0.5463 -0.0145 14 6 1 -0.4806 0.0129 14 6 2 -0.0625 -0.0017 14 6 3 1.1004 0.0010 14 6 4 -1.1482 -0.0061 14 6 5 -0.1525 0.0062 14 6 6 0.4097 -0.0012 14 6 7 -0.1694 -0.0025 14 6 8 0.4222 0.0030 14 6 9 0.0137 0.0064 14 6 10 -0.4605 -0.0111 14 6 11 -0.0849 0.0057 14 6 12 0.2805 -0.0005 14 7 0 0.4129 -0.0147 14 7 1 -0.9460 0.0126 14 7 2 0.1209 -0.0010 14 7 3 0.9565 -0.0006 14 7 4 -1.2899 -0.0017 14 7 5 0.1167 0.0042 14 7 6 0.2824 -0.0025 14 7 7 -0.0346 -0.0027 14 7 8 0.4275 0.0034 14 7 9 -0.2553 0.0042 14 7 10 -0.2664 -0.0077 14 7 11 0.0724 0.0055 14 8 0 -0.0997 -0.0150 14 8 1 -1.4152 0.0128 14 8 2 0.3484 -0.0015 14 8 3 0.7396 -0.0015 14 8 4 -0.9873 0.0025 14 8 5 0.0574 0.0017 14 8 6 0.1281 -0.0029 14 8 7 0.2585 -0.0027 14 8 8 0.2442 0.0030 14 8 9 -0.4249 0.0023 14 8 10 0.0275 -0.0043 14 8 11 0.1360 0.0051 14 9 0 -0.9321 -0.0141 14 9 1 -1.4844 0.0123 14 9 2 0.5335 -0.0026 14 9 3 0.5640 -0.0009 14 9 4 -0.5249 0.0051 14 9 5 -0.3519 -0.0002 14 9 6 0.1946 -0.0030 14 9 7 0.4910 -0.0028 14 9 8 0.0347 0.0025 14 9 9 -0.4937 0.0008 14 9 10 0.3156 -0.0013 14 10 0 -1.6503 -0.0118 14 10 1 -0.9637 0.0102 14 10 2 0.4643 -0.0026 14 10 3 0.4610 0.0002 14 10 4 -0.1964 0.0059 14 10 5 -0.8088 -0.0012 14 10 6 0.4732 -0.0035 14 10 7 0.5655 -0.0023 14 10 8 -0.0891 0.0020 14 10 9 -0.5191 -0.0003 14 11 0 -1.7507 -0.0087 14 11 1 -0.1396 0.0071 14 11 2 0.0311 -0.0012 14 11 3 0.4215 0.0006 14 11 4 -0.0832 0.0057 14 11 5 -1.0091 -0.0015 14 11 6 0.8040 -0.0042 14 11 7 0.4999 -0.0012 15 2 3 -0.3605 -0.0053 15 2 4 -0.1231 -0.0046 15 3 1 1.1021 0.0128 15 3 2 -1.0116 -0.0031 15 3 3 -0.0325 -0.0043 15 3 4 0.2400 0.0010 15 3 5 0.3351 0.0054 15 3 6 -0.3080 -0.0105 15 4 1 0.8916 0.0124 15 4 2 -1.0269 -0.0048 15 4 3 0.4418 -0.0026 15 4 4 0.3734 0.0053 15 4 5 -0.2034 0.0017 15 4 6 -0.3088 -0.0085 15 5 1 0.6547 0.0109 15 5 2 -0.7725 -0.0052 15 5 3 0.8248 -0.0003 15 5 4 0.1193 0.0073 15 5 5 -0.7568 -0.0010 15 5 6 0.0817 -0.0065 15 5 7 0.1578 0.0061 15 6 1 0.4078 0.0079 15 6 2 -0.4634 -0.0039 15 6 3 0.9695 0.0012 15 6 4 -0.4032 0.0072 15 6 5 -0.9340 -0.0019 15 6 6 0.5930 -0.0053 15 7 3 0.8722 0.0008 15 7 4 -0.8652 0.0068 15 7 5 -0.6684 -0.0016 0 0 0 0.0 0.0 ; _shelx_fab_checksum 91685 _olex2_submission_special_instructions 'No special instructions were received' 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 Cl1 Cl 0.87068(6) -0.02732(5) 0.58533(4) 0.0924(2) Uani 1 1 d . . . . . Cl2 Cl -0.31811(7) 0.95645(5) 0.85396(5) 0.1074(3) Uani 1 1 d . . . . . O8 O 0.13555(12) 0.57792(9) 0.96770(6) 0.0485(3) Uani 1 1 d . . . . . O1 O 0.37235(12) 0.32740(9) 0.74979(7) 0.0516(3) Uani 1 1 d . . . . . O4 O 0.29080(12) 0.18754(9) 0.51576(7) 0.0499(3) Uani 1 1 d . . . . . O5 O 0.11136(13) 0.56250(10) 0.68889(7) 0.0565(4) Uani 1 1 d . . . . . O2 O 0.00430(13) 0.20392(10) 0.68896(8) 0.0586(4) Uani 1 1 d . . . . . O3 O 0.13510(13) 0.39875(10) 0.51460(8) 0.0626(4) Uani 1 1 d . . . . . O6 O 0.14443(12) 0.33421(10) 0.92047(8) 0.0603(4) Uani 1 1 d . . . . . N6 N 0.30548(13) 0.40084(10) 0.90090(8) 0.0422(3) Uani 1 1 d . . . . . O7 O 0.42640(13) 0.50078(11) 0.86395(9) 0.0683(4) Uani 1 1 d . . . . . N4 N 0.04338(13) 0.30540(10) 0.59530(8) 0.0434(3) Uani 1 1 d . . . . . N3 N 0.41232(14) 0.28327(10) 0.46773(8) 0.0471(4) Uani 1 1 d . . . . . N2 N 0.45488(15) 0.35376(11) 0.49177(8) 0.0494(4) Uani 1 1 d . . . . . N7 N 0.18248(14) 0.71198(10) 0.92082(8) 0.0462(4) Uani 1 1 d . . . . . N1 N 0.54999(14) 0.22777(11) 0.71656(8) 0.0474(4) Uani 1 1 d . . . . . N5 N -0.03934(15) 0.68743(11) 0.71506(8) 0.0499(4) Uani 1 1 d . . . . . N8 N 0.22112(15) 0.74778(11) 0.85110(9) 0.0518(4) Uani 1 1 d . . . . . C47 C -0.07939(15) 0.49128(11) 0.82516(9) 0.0404(4) Uani 1 1 d . . . . . C64 C 0.16058(15) 0.62841(12) 0.91683(9) 0.0410(4) Uani 1 1 d . . . . . C46 C 0.02571(15) 0.51792(11) 0.84888(9) 0.0380(4) Uani 1 1 d . . . . . H46 H 0.010239 0.521566 0.902319 0.046 Uiso 1 1 calc R U . . . C36 C 0.50458(16) 0.15142(11) 0.62644(9) 0.0400(4) Uani 1 1 d . . . . . C53 C 0.15096(15) 0.45631(12) 0.82936(9) 0.0392(4) Uani 1 1 d . . . . . H53 H 0.153110 0.424175 0.784974 0.047 Uiso 1 1 calc R U . . . C63 C 0.17176(15) 0.61203(12) 0.83518(9) 0.0394(4) Uani 1 1 d . . . . . C13 C 0.06575(16) 0.25300(12) 0.65911(9) 0.0435(4) Uani 1 1 d . . . . . C41 C -0.05201(16) 0.69278(12) 0.83965(9) 0.0411(4) Uani 1 1 d . . . . . C7 C 0.34454(16) 0.24537(12) 0.52171(9) 0.0413(4) Uani 1 1 d . . . . . C14 C 0.17628(15) 0.27046(11) 0.68269(9) 0.0392(4) Uani 1 1 d . . . . . H14 H 0.156244 0.297595 0.730770 0.047 Uiso 1 1 calc R U . . . C54 C 0.24160(15) 0.51603(12) 0.81520(9) 0.0411(4) Uani 1 1 d . . . . . H54 H 0.275818 0.515318 0.763347 0.049 Uiso 1 1 calc R U . . . C9 C 0.42255(16) 0.35888(12) 0.56120(10) 0.0440(4) Uani 1 1 d . . . . . C31 C 0.59420(17) 0.15962(12) 0.66594(10) 0.0445(4) Uani 1 1 d . . . . . C29 C 0.43359(16) 0.26672(12) 0.71234(9) 0.0417(4) Uani 1 1 d . . . . . C56 C 0.19399(16) 0.38950(12) 0.88906(10) 0.0425(4) Uani 1 1 d . . . . . C43 C 0.04453(15) 0.61158(12) 0.81695(9) 0.0388(4) Uani 1 1 d . . . . . C28 C 0.39300(15) 0.22122(11) 0.65232(9) 0.0391(4) Uani 1 1 d . . . . . C57 C 0.38165(16) 0.34049(13) 0.94566(10) 0.0465(4) Uani 1 1 d . . . . . C55 C 0.33716(16) 0.47454(13) 0.86156(10) 0.0460(4) Uani 1 1 d . . . . . C12 C 0.13057(17) 0.35332(12) 0.57068(10) 0.0458(4) Uani 1 1 d . . . . . C21 C 0.27885(15) 0.18585(11) 0.68501(9) 0.0387(4) Uani 1 1 d . . . . . H21 H 0.268057 0.143430 0.650651 0.046 Uiso 1 1 calc R U . . . C52 C -0.07550(18) 0.45220(14) 0.75881(11) 0.0542(5) Uani 1 1 d . . . . . H52 H -0.003730 0.438440 0.727549 0.065 Uiso 1 1 calc R U . . . C22 C 0.28332(16) 0.13701(12) 0.75995(9) 0.0417(4) Uani 1 1 d . . . . . C48 C -0.18757(17) 0.50995(14) 0.87012(10) 0.0493(4) Uani 1 1 d . . . . . H48 H -0.192970 0.536046 0.914806 0.059 Uiso 1 1 calc R U . . . C44 C 0.04641(17) 0.61533(13) 0.73239(9) 0.0440(4) Uani 1 1 d . . . . . C8 C 0.34699(16) 0.29269(12) 0.59182(9) 0.0401(4) Uani 1 1 d . . . . . C11 C 0.21798(16) 0.33719(12) 0.62554(9) 0.0412(4) Uani 1 1 d . . . . . H11 H 0.216484 0.393576 0.648225 0.049 Uiso 1 1 calc R U . . . C42 C -0.09589(16) 0.73596(13) 0.77733(10) 0.0457(4) Uani 1 1 d . . . . . C65 C 0.16248(17) 0.76543(13) 0.98330(10) 0.0472(4) Uani 1 1 d . . . . . C40 C -0.09731(18) 0.72863(14) 0.90728(11) 0.0518(5) Uani 1 1 d . . . . . H40 H -0.071715 0.699040 0.949594 0.062 Uiso 1 1 calc R U . . . C34 C 0.64241(19) 0.02972(13) 0.56369(11) 0.0556(5) Uani 1 1 d . . . . . H34 H 0.660025 -0.014615 0.529176 0.067 Uiso 1 1 calc R U . . . C35 C 0.52883(18) 0.08483(13) 0.57574(10) 0.0496(5) Uani 1 1 d . . . . . H35 H 0.469638 0.077025 0.549953 0.060 Uiso 1 1 calc R U . . . C32 C 0.70755(18) 0.10536(14) 0.65549(11) 0.0551(5) Uani 1 1 d . . . . . H32 H 0.766465 0.111603 0.682151 0.066 Uiso 1 1 calc R U . . . C23 C 0.19400(19) 0.15966(14) 0.81833(10) 0.0528(5) Uani 1 1 d . . . . . H23 H 0.129854 0.207539 0.812658 0.063 Uiso 1 1 calc R U . . . C15 C -0.05292(17) 0.30306(14) 0.55601(10) 0.0496(5) Uani 1 1 d . . . . . C33 C 0.72842(18) 0.04094(14) 0.60285(12) 0.0564(5) Uani 1 1 d . . . . . C71 C 0.21937(17) 0.69179(13) 0.80290(10) 0.0464(4) Uani 1 1 d . . . . . C50 C -0.28271(19) 0.45262(15) 0.78408(13) 0.0629(6) Uani 1 1 d . . . . . H50 H -0.350538 0.439991 0.770419 0.075 Uiso 1 1 calc R U . . . C51 C -0.17619(19) 0.43351(16) 0.73858(13) 0.0636(6) Uani 1 1 d . . . . . H51 H -0.171776 0.407814 0.693845 0.076 Uiso 1 1 calc R U . . . C49 C -0.28824(18) 0.49045(16) 0.84977(12) 0.0597(5) Uani 1 1 d . . . . . H49 H -0.360122 0.503177 0.881011 0.072 Uiso 1 1 calc R U . . . C25 C 0.2903(2) 0.04184(17) 0.89483(12) 0.0673(6) Uani 1 1 d . . . . . H25 H 0.292929 0.010076 0.939567 0.081 Uiso 1 1 calc R U . . . C37 C -0.17959(19) 0.81595(14) 0.78008(13) 0.0594(5) Uani 1 1 d . . . . . H37 H -0.208305 0.844325 0.738200 0.071 Uiso 1 1 calc R U . . . C39 C -0.18167(19) 0.80951(15) 0.91127(13) 0.0629(6) Uani 1 1 d . . . . . H39 H -0.212939 0.834865 0.956351 0.075 Uiso 1 1 calc R U . . . C24 C 0.1978(2) 0.11262(16) 0.88521(11) 0.0628(6) Uani 1 1 d . . . . . H24 H 0.136819 0.129522 0.923734 0.075 Uiso 1 1 calc R U . . . C38 C -0.21865(19) 0.85183(14) 0.84801(14) 0.0630(6) Uani 1 1 d . . . . . C62 C 0.43548(19) 0.37461(17) 0.99552(11) 0.0617(6) Uani 1 1 d . . . . . H62 H 0.420999 0.436385 1.001182 0.074 Uiso 1 1 calc R U . . . C58 C 0.4031(2) 0.24903(15) 0.93693(12) 0.0606(5) Uani 1 1 d . . . . . H58 H 0.367282 0.226329 0.903085 0.073 Uiso 1 1 calc R U . . . C10 C 0.4540(2) 0.42895(15) 0.60195(12) 0.0617(6) Uani 1 1 d . . . . . H10A H 0.513828 0.400760 0.631807 0.093 Uiso 1 1 calc R U . . . H10B H 0.384325 0.459844 0.632533 0.093 Uiso 1 1 calc R U . . . H10C H 0.484213 0.471275 0.567713 0.093 Uiso 1 1 calc R U . . . C66 C 0.1601(2) 0.72596(15) 1.05300(11) 0.0602(5) Uani 1 1 d . . . . . H66 H 0.171717 0.663761 1.059453 0.072 Uiso 1 1 calc R U . . . C70 C 0.1442(2) 0.85820(14) 0.97349(12) 0.0608(5) Uani 1 1 d . . . . . H70 H 0.144164 0.885177 0.926804 0.073 Uiso 1 1 calc R U . . . C20 C -0.0695(2) 0.22191(18) 0.53785(12) 0.0674(6) Uani 1 1 d . . . . . H20 H -0.018897 0.168427 0.550707 0.081 Uiso 1 1 calc R U . . . C30 C 0.6184(2) 0.24818(18) 0.77012(13) 0.0722(7) Uani 1 1 d . . . . . H30A H 0.642058 0.195528 0.800590 0.108 Uiso 1 1 calc R U . . . H30B H 0.570332 0.295902 0.799896 0.108 Uiso 1 1 calc R U . . . H30C H 0.688025 0.266586 0.745205 0.108 Uiso 1 1 calc R U . . . C67 C 0.1403(2) 0.77934(17) 1.11320(12) 0.0696(6) Uani 1 1 d . . . . . H67 H 0.137642 0.752824 1.160093 0.084 Uiso 1 1 calc R U . . . C69 C 0.1259(2) 0.91018(17) 1.03479(14) 0.0748(7) Uani 1 1 d . . . . . H69 H 0.114301 0.972406 1.028761 0.090 Uiso 1 1 calc R U . . . C16 C -0.1253(2) 0.38264(18) 0.53588(12) 0.0701(7) Uani 1 1 d . . . . . H16 H -0.112621 0.437516 0.547609 0.084 Uiso 1 1 calc R U . . . C68 C 0.1245(2) 0.87117(18) 1.10407(14) 0.0737(7) Uani 1 1 d . . . . . H68 H 0.113027 0.906683 1.144525 0.088 Uiso 1 1 calc R U . . . C27 C 0.3756(2) 0.06500(16) 0.77137(14) 0.0739(7) Uani 1 1 d . . . . . H27 H 0.437223 0.047402 0.733316 0.089 Uiso 1 1 calc R U . . . C72 C 0.2608(2) 0.70911(17) 0.72390(11) 0.0671(6) Uani 1 1 d . . . . . H72A H 0.315553 0.656254 0.704372 0.101 Uiso 1 1 calc R U . . . H72B H 0.299923 0.758477 0.718931 0.101 Uiso 1 1 calc R U . . . H72C H 0.193603 0.723762 0.697561 0.101 Uiso 1 1 calc R U . . . C60 C 0.5322(2) 0.2248(2) 1.02909(14) 0.0797(8) Uani 1 1 d . . . . . H60 H 0.582540 0.185625 1.057449 0.096 Uiso 1 1 calc R U . . . C61 C 0.5112(2) 0.3157(2) 1.03693(13) 0.0786(7) Uani 1 1 d . . . . . H61 H 0.548135 0.338106 1.070363 0.094 Uiso 1 1 calc R U . . . C45 C -0.0702(2) 0.70821(19) 0.64172(11) 0.0786(7) Uani 1 1 d . . . . . H45A H -0.049707 0.763903 0.623640 0.118 Uiso 1 1 calc R U . . . H45B H -0.154169 0.713706 0.642939 0.118 Uiso 1 1 calc R U . . . H45C H -0.026993 0.660788 0.610056 0.118 Uiso 1 1 calc R U . . . C26 C 0.3786(2) 0.01852(18) 0.83796(15) 0.0829(8) Uani 1 1 d . . . . . H26 H 0.442180 -0.029657 0.844025 0.099 Uiso 1 1 calc R U . . . C59 C 0.4787(2) 0.19135(17) 0.97912(14) 0.0755(7) Uani 1 1 d . . . . . H59 H 0.493382 0.129521 0.973678 0.091 Uiso 1 1 calc R U . . . C1 C 0.41231(19) 0.34168(8) 0.34222(8) 0.0889(9) Uani 1 1 d G . . . . H1 H 0.396107 0.400063 0.358543 0.107 Uiso 1 1 calc R U . . . C6 C 0.42612(15) 0.26891(9) 0.39214(5) 0.0491(4) Uani 1 1 d G . . . . C5 C 0.45034(18) 0.18166(8) 0.36775(7) 0.0806(8) Uani 1 1 d G . . . . H5 H 0.459574 0.132966 0.401150 0.097 Uiso 1 1 calc R U . . . C4 C 0.4608(2) 0.16718(10) 0.29342(8) 0.0976(10) Uani 1 1 d G . . . . H4 H 0.476955 0.108799 0.277100 0.117 Uiso 1 1 calc R U . . . C3 C 0.4469(2) 0.23995(13) 0.24350(5) 0.0902(9) Uani 1 1 d G . . . . H3 H 0.453911 0.230262 0.193770 0.108 Uiso 1 1 calc R U . . . C2 C 0.4227(2) 0.32720(11) 0.26789(7) 0.1117(12) Uani 1 1 d G . . . . H2 H 0.413487 0.375895 0.234490 0.134 Uiso 1 1 calc R U . . . C19 C -0.1625(3) 0.2208(3) 0.50019(14) 0.0961(10) Uani 1 1 d . . . . . H19 H -0.175519 0.166158 0.488085 0.115 Uiso 1 1 calc R U . . . C17 C -0.2168(3) 0.3796(3) 0.49812(16) 0.1016(11) Uani 1 1 d . . . . . H17 H -0.266502 0.433051 0.484353 0.122 Uiso 1 1 calc R U . . . C18 C -0.2360(3) 0.3000(4) 0.48052(16) 0.1144(14) Uani 1 1 d . . . . . H18 H -0.298794 0.299148 0.455212 0.137 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0584(4) 0.0845(5) 0.1166(5) -0.0203(4) -0.0075(4) 0.0214(3) Cl2 0.0833(5) 0.0685(4) 0.1540(7) -0.0256(4) -0.0251(5) 0.0279(4) O8 0.0608(8) 0.0465(7) 0.0401(6) 0.0020(6) -0.0069(6) -0.0171(6) O1 0.0557(8) 0.0484(8) 0.0500(7) -0.0164(6) -0.0031(6) -0.0087(6) O4 0.0585(8) 0.0477(7) 0.0480(7) -0.0065(6) -0.0059(6) -0.0206(7) O5 0.0599(9) 0.0662(9) 0.0386(6) -0.0097(6) 0.0001(6) -0.0071(7) O2 0.0544(8) 0.0680(9) 0.0585(8) 0.0153(7) -0.0123(7) -0.0265(7) O3 0.0637(9) 0.0625(9) 0.0584(8) 0.0212(7) -0.0097(7) -0.0143(7) O6 0.0488(8) 0.0563(9) 0.0763(9) 0.0148(7) -0.0090(7) -0.0175(7) N6 0.0361(8) 0.0449(8) 0.0445(8) -0.0056(7) -0.0061(6) -0.0053(7) O7 0.0415(8) 0.0714(10) 0.0980(11) 0.0081(9) -0.0184(8) -0.0227(7) N4 0.0413(8) 0.0451(8) 0.0423(7) 0.0023(7) -0.0071(6) -0.0072(7) N3 0.0536(9) 0.0478(9) 0.0404(8) -0.0029(7) -0.0002(7) -0.0159(7) N2 0.0526(10) 0.0488(9) 0.0496(9) 0.0006(7) -0.0034(7) -0.0199(8) N7 0.0546(10) 0.0437(9) 0.0431(8) -0.0024(7) -0.0044(7) -0.0179(7) N1 0.0454(9) 0.0503(9) 0.0490(8) -0.0101(7) -0.0100(7) -0.0111(7) N5 0.0518(9) 0.0568(10) 0.0391(8) 0.0025(7) -0.0094(7) -0.0072(8) N8 0.0559(10) 0.0507(9) 0.0523(9) 0.0035(8) -0.0033(8) -0.0234(8) C47 0.0368(9) 0.0368(9) 0.0462(9) -0.0004(7) -0.0065(7) -0.0056(7) C64 0.0383(9) 0.0411(10) 0.0436(9) -0.0021(8) -0.0070(7) -0.0078(8) C46 0.0351(9) 0.0390(9) 0.0384(8) -0.0025(7) -0.0027(7) -0.0064(7) C36 0.0402(9) 0.0365(9) 0.0419(9) -0.0022(7) -0.0012(7) -0.0089(7) C53 0.0360(9) 0.0412(9) 0.0398(8) -0.0063(7) -0.0042(7) -0.0070(7) C63 0.0387(9) 0.0406(9) 0.0379(8) -0.0015(7) -0.0013(7) -0.0097(7) C13 0.0428(10) 0.0445(10) 0.0410(9) 0.0008(8) -0.0039(8) -0.0078(8) C41 0.0374(9) 0.0417(10) 0.0426(9) -0.0039(8) -0.0026(7) -0.0074(8) C7 0.0424(10) 0.0399(10) 0.0403(9) -0.0024(7) -0.0036(7) -0.0078(8) C14 0.0409(9) 0.0373(9) 0.0380(8) -0.0029(7) -0.0030(7) -0.0077(7) C54 0.0357(9) 0.0446(10) 0.0413(9) -0.0036(8) -0.0011(7) -0.0078(8) C9 0.0450(10) 0.0398(10) 0.0479(10) 0.0000(8) -0.0046(8) -0.0126(8) C31 0.0449(10) 0.0427(10) 0.0461(9) -0.0012(8) -0.0041(8) -0.0119(8) C29 0.0467(10) 0.0392(9) 0.0397(8) -0.0032(8) -0.0018(8) -0.0130(8) C56 0.0367(9) 0.0426(10) 0.0468(9) -0.0052(8) -0.0032(8) -0.0070(8) C43 0.0381(9) 0.0419(9) 0.0359(8) -0.0031(7) -0.0027(7) -0.0092(7) C28 0.0406(9) 0.0369(9) 0.0394(8) -0.0051(7) -0.0031(7) -0.0085(7) C57 0.0359(9) 0.0560(12) 0.0428(9) -0.0008(8) -0.0042(7) -0.0022(8) C55 0.0353(10) 0.0483(11) 0.0527(10) -0.0076(9) -0.0009(8) -0.0080(8) C12 0.0451(10) 0.0392(10) 0.0481(10) 0.0022(8) -0.0024(8) -0.0035(8) C21 0.0407(9) 0.0370(9) 0.0389(8) -0.0033(7) -0.0038(7) -0.0101(7) C52 0.0415(11) 0.0599(12) 0.0610(12) -0.0213(10) -0.0035(9) -0.0077(9) C22 0.0421(10) 0.0391(9) 0.0455(9) 0.0017(8) -0.0065(8) -0.0130(8) C48 0.0413(10) 0.0590(12) 0.0473(10) -0.0012(9) -0.0031(8) -0.0130(9) C44 0.0445(10) 0.0496(11) 0.0384(9) -0.0020(8) -0.0036(8) -0.0127(9) C8 0.0437(10) 0.0371(9) 0.0406(8) -0.0028(7) -0.0037(7) -0.0124(8) C11 0.0436(10) 0.0338(9) 0.0450(9) -0.0035(7) -0.0035(8) -0.0078(7) C42 0.0417(10) 0.0453(10) 0.0500(10) -0.0007(8) -0.0055(8) -0.0110(8) C65 0.0455(11) 0.0464(11) 0.0517(10) -0.0077(8) -0.0065(8) -0.0129(8) C40 0.0476(11) 0.0548(12) 0.0498(10) -0.0090(9) -0.0034(9) -0.0053(9) C34 0.0595(13) 0.0442(11) 0.0581(11) -0.0112(9) -0.0002(10) -0.0041(9) C35 0.0519(11) 0.0456(11) 0.0503(10) -0.0101(9) -0.0062(9) -0.0072(9) C32 0.0439(11) 0.0564(12) 0.0627(12) -0.0022(10) -0.0102(9) -0.0046(9) C23 0.0580(12) 0.0519(12) 0.0460(10) 0.0026(9) -0.0063(9) -0.0092(10) C15 0.0397(10) 0.0653(13) 0.0422(9) 0.0050(9) -0.0061(8) -0.0106(9) C33 0.0473(12) 0.0471(11) 0.0654(12) -0.0011(10) 0.0009(10) 0.0019(9) C71 0.0450(10) 0.0478(11) 0.0471(10) 0.0015(8) -0.0020(8) -0.0158(9) C50 0.0436(12) 0.0626(13) 0.0873(16) -0.0120(12) -0.0177(11) -0.0135(10) C51 0.0518(13) 0.0690(14) 0.0736(14) -0.0281(11) -0.0128(11) -0.0106(11) C49 0.0377(11) 0.0745(15) 0.0668(13) -0.0046(11) -0.0040(9) -0.0139(10) C25 0.0725(15) 0.0754(16) 0.0585(12) 0.0238(11) -0.0174(12) -0.0283(13) C37 0.0502(12) 0.0537(12) 0.0717(13) 0.0067(11) -0.0167(10) -0.0037(10) C39 0.0504(12) 0.0633(14) 0.0704(14) -0.0240(11) -0.0013(10) -0.0017(10) C24 0.0767(15) 0.0664(14) 0.0443(10) 0.0020(10) -0.0027(10) -0.0190(12) C38 0.0477(12) 0.0484(12) 0.0887(16) -0.0116(11) -0.0112(11) 0.0013(10) C62 0.0559(13) 0.0727(15) 0.0558(11) -0.0096(11) -0.0155(10) -0.0062(11) C58 0.0603(13) 0.0529(13) 0.0655(12) 0.0009(10) -0.0126(10) -0.0054(10) C10 0.0796(16) 0.0556(12) 0.0596(12) 0.0020(10) -0.0093(11) -0.0365(12) C66 0.0791(15) 0.0512(12) 0.0546(11) -0.0050(9) -0.0172(11) -0.0169(11) C70 0.0696(14) 0.0490(12) 0.0636(12) -0.0054(10) -0.0015(11) -0.0170(11) C20 0.0703(15) 0.0821(17) 0.0581(12) 0.0046(12) -0.0145(11) -0.0324(13) C30 0.0668(15) 0.0831(17) 0.0753(15) -0.0236(13) -0.0241(12) -0.0192(13) C67 0.0862(17) 0.0723(16) 0.0543(12) -0.0103(11) -0.0162(12) -0.0195(13) C69 0.0864(18) 0.0528(13) 0.0851(17) -0.0193(13) 0.0024(14) -0.0198(12) C16 0.0559(13) 0.0858(17) 0.0568(12) 0.0092(12) -0.0074(10) 0.0039(12) C68 0.0773(17) 0.0769(17) 0.0706(15) -0.0299(13) -0.0044(13) -0.0208(13) C27 0.0615(14) 0.0640(14) 0.0767(15) 0.0252(12) 0.0108(12) 0.0033(11) C72 0.0777(16) 0.0733(15) 0.0540(12) 0.0042(11) 0.0064(11) -0.0364(13) C60 0.0530(14) 0.099(2) 0.0785(16) 0.0251(15) -0.0193(12) -0.0015(13) C61 0.0645(15) 0.105(2) 0.0687(14) 0.0038(14) -0.0309(12) -0.0130(15) C45 0.0812(17) 0.101(2) 0.0470(11) 0.0050(12) -0.0208(11) -0.0010(15) C26 0.0614(15) 0.0782(17) 0.0939(18) 0.0397(15) -0.0058(14) -0.0012(13) C59 0.0645(15) 0.0628(15) 0.0899(17) 0.0124(13) -0.0127(13) 0.0011(12) C1 0.132(3) 0.0646(16) 0.0542(13) 0.0051(12) -0.0109(14) 0.0057(16) C6 0.0495(11) 0.0545(12) 0.0406(9) -0.0001(8) -0.0028(8) -0.0092(9) C5 0.132(2) 0.0573(14) 0.0476(11) -0.0044(10) -0.0003(13) -0.0181(15) C4 0.155(3) 0.0808(19) 0.0560(14) -0.0195(14) 0.0054(16) -0.0323(19) C3 0.107(2) 0.119(2) 0.0463(12) -0.0036(15) -0.0099(13) -0.0284(19) C2 0.169(3) 0.098(2) 0.0521(14) 0.0154(15) -0.0240(17) 0.004(2) C19 0.098(2) 0.153(3) 0.0634(15) 0.0118(17) -0.0249(15) -0.077(2) C17 0.0540(16) 0.165(3) 0.0732(17) 0.026(2) -0.0211(13) -0.0001(19) C18 0.0608(18) 0.233(5) 0.0615(16) 0.032(2) -0.0224(13) -0.060(3) 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' Cl Cl 0.1484 0.1585 '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' 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 C56 N6 C57 123.97(16) . . ? C55 N6 C56 112.51(14) . . ? C55 N6 C57 123.45(15) . . ? C13 N4 C15 123.47(16) . . ? C12 N4 C13 112.63(15) . . ? C12 N4 C15 123.65(15) . . ? C7 N3 N2 113.24(14) . . ? C7 N3 C6 126.59(15) . . ? C6 N3 N2 119.31(14) . . ? C9 N2 N3 107.90(15) . . ? N8 N7 C65 119.71(15) . . ? C64 N7 N8 112.00(14) . . ? C64 N7 C65 128.10(16) . . ? C31 N1 C30 123.50(17) . . ? C29 N1 C31 111.25(15) . . ? C29 N1 C30 125.08(17) . . ? C44 N5 C42 111.32(14) . . ? C44 N5 C45 123.55(17) . . ? C42 N5 C45 125.09(17) . . ? C71 N8 N7 108.17(15) . . ? C52 C47 C46 123.91(16) . . ? C48 C47 C46 118.57(16) . . ? C48 C47 C52 117.46(17) . . ? O8 C64 N7 127.22(16) . . ? O8 C64 C63 126.97(16) . . ? N7 C64 C63 105.80(15) . . ? C47 C46 H46 107.2 . . ? C47 C46 C53 118.29(14) . . ? C47 C46 C43 113.79(13) . . ? C53 C46 H46 107.2 . . ? C53 C46 C43 102.43(13) . . ? C43 C46 H46 107.2 . . ? C31 C36 C28 108.32(15) . . ? C35 C36 C31 118.95(17) . . ? C35 C36 C28 132.70(16) . . ? C46 C53 H53 109.5 . . ? C54 C53 C46 108.00(14) . . ? C54 C53 H53 109.5 . . ? C56 C53 C46 115.63(14) . . ? C56 C53 H53 109.5 . . ? C56 C53 C54 104.63(14) . . ? C64 C63 C54 112.59(14) . . ? C64 C63 C43 108.12(13) . . ? C54 C63 C43 101.72(13) . . ? C71 C63 C64 100.36(14) . . ? C71 C63 C54 119.74(15) . . ? C71 C63 C43 114.26(14) . . ? O2 C13 N4 124.30(17) . . ? O2 C13 C14 127.40(16) . . ? N4 C13 C14 108.30(15) . . ? C42 C41 C43 108.82(15) . . ? C40 C41 C43 131.67(16) . . ? C40 C41 C42 119.50(17) . . ? O4 C7 N3 127.38(16) . . ? O4 C7 C8 126.97(16) . . ? N3 C7 C8 105.63(15) . . ? C13 C14 H14 109.7 . . ? C13 C14 C21 114.10(14) . . ? C13 C14 C11 105.34(13) . . ? C21 C14 H14 109.7 . . ? C11 C14 H14 109.7 . . ? C11 C14 C21 108.26(14) . . ? C53 C54 C63 106.17(14) . . ? C53 C54 H54 109.9 . . ? C63 C54 H54 109.9 . . ? C55 C54 C53 105.49(14) . . ? C55 C54 C63 115.30(15) . . ? C55 C54 H54 109.9 . . ? N2 C9 C8 112.87(16) . . ? N2 C9 C10 119.94(17) . . ? C10 C9 C8 127.08(16) . . ? C36 C31 N1 109.94(16) . . ? C32 C31 N1 127.20(17) . . ? C32 C31 C36 122.85(18) . . ? O1 C29 N1 125.61(17) . . ? O1 C29 C28 125.93(17) . . ? N1 C29 C28 108.46(15) . . ? O6 C56 N6 124.69(17) . . ? O6 C56 C53 126.99(17) . . ? N6 C56 C53 108.29(15) . . ? C46 C43 C63 102.69(13) . . ? C41 C43 C46 117.36(14) . . ? C41 C43 C63 115.74(14) . . ? C41 C43 C44 101.87(14) . . ? C44 C43 C46 109.35(14) . . ? C44 C43 C63 109.81(14) . . ? C36 C28 C29 102.02(14) . . ? C36 C28 C21 117.15(14) . . ? C36 C28 C8 114.87(14) . . ? C29 C28 C21 109.44(13) . . ? C29 C28 C8 110.48(14) . . ? C21 C28 C8 102.96(13) . . ? C62 C57 N6 119.86(18) . . ? C58 C57 N6 119.51(17) . . ? C58 C57 C62 120.60(19) . . ? N6 C55 C54 108.55(15) . . ? O7 C55 N6 125.73(17) . . ? O7 C55 C54 125.72(18) . . ? O3 C12 N4 125.08(18) . . ? O3 C12 C11 126.78(18) . . ? N4 C12 C11 108.13(15) . . ? C14 C21 C28 103.61(13) . . ? C14 C21 H21 107.5 . . ? C28 C21 H21 107.5 . . ? C22 C21 C14 114.75(14) . . ? C22 C21 C28 115.43(14) . . ? C22 C21 H21 107.5 . . ? C47 C52 H52 119.4 . . ? C51 C52 C47 121.19(19) . . ? C51 C52 H52 119.4 . . ? C23 C22 C21 122.37(16) . . ? C27 C22 C21 120.90(17) . . ? C27 C22 C23 116.68(17) . . ? C47 C48 H48 119.4 . . ? C47 C48 C49 121.11(18) . . ? C49 C48 H48 119.4 . . ? O5 C44 N5 125.50(16) . . ? O5 C44 C43 126.62(16) . . ? N5 C44 C43 107.87(15) . . ? C7 C8 C28 110.05(14) . . ? C7 C8 C11 109.79(14) . . ? C9 C8 C7 100.23(14) . . ? C9 C8 C28 118.42(15) . . ? C9 C8 C11 114.35(14) . . ? C11 C8 C28 103.94(13) . . ? C14 C11 C8 106.99(13) . . ? C14 C11 H11 110.4 . . ? C12 C11 C14 105.46(14) . . ? C12 C11 C8 113.02(14) . . ? C12 C11 H11 110.4 . . ? C8 C11 H11 110.4 . . ? C41 C42 N5 110.02(16) . . ? C37 C42 N5 127.62(17) . . ? C37 C42 C41 122.33(18) . . ? C66 C65 N7 120.75(17) . . ? C66 C65 C70 120.26(18) . . ? C70 C65 N7 118.99(17) . . ? C41 C40 H40 120.5 . . ? C41 C40 C39 119.03(19) . . ? C39 C40 H40 120.5 . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C33 C34 C35 119.77(19) . . ? C36 C35 C34 119.41(18) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? C31 C32 H32 122.0 . . ? C31 C32 C33 116.09(19) . . ? C33 C32 H32 122.0 . . ? C22 C23 H23 119.3 . . ? C22 C23 C24 121.49(19) . . ? C24 C23 H23 119.3 . . ? C20 C15 N4 119.66(18) . . ? C20 C15 C16 121.1(2) . . ? C16 C15 N4 119.2(2) . . ? C34 C33 Cl1 118.84(16) . . ? C34 C33 C32 122.91(18) . . ? C32 C33 Cl1 118.25(17) . . ? N8 C71 C63 112.95(15) . . ? N8 C71 C72 120.75(18) . . ? C72 C71 C63 126.30(17) . . ? C51 C50 H50 120.3 . . ? C49 C50 H50 120.3 . . ? C49 C50 C51 119.3(2) . . ? C52 C51 H51 119.8 . . ? C50 C51 C52 120.4(2) . . ? C50 C51 H51 119.8 . . ? C48 C49 H49 119.7 . . ? C50 C49 C48 120.5(2) . . ? C50 C49 H49 119.7 . . ? C24 C25 H25 120.6 . . ? C26 C25 H25 120.6 . . ? C26 C25 C24 118.8(2) . . ? C42 C37 H37 121.7 . . ? C42 C37 C38 116.51(19) . . ? C38 C37 H37 121.7 . . ? C40 C39 H39 120.3 . . ? C38 C39 C40 119.5(2) . . ? C38 C39 H39 120.3 . . ? C23 C24 H24 119.8 . . ? C25 C24 C23 120.5(2) . . ? C25 C24 H24 119.8 . . ? C37 C38 Cl2 118.43(18) . . ? C39 C38 Cl2 118.54(18) . . ? C39 C38 C37 123.02(19) . . ? C57 C62 H62 120.4 . . ? C57 C62 C61 119.2(2) . . ? C61 C62 H62 120.4 . . ? C57 C58 H58 120.4 . . ? C57 C58 C59 119.2(2) . . ? C59 C58 H58 120.4 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C65 C66 H66 120.1 . . ? C65 C66 C67 119.8(2) . . ? C67 C66 H66 120.1 . . ? C65 C70 H70 120.6 . . ? C65 C70 C69 118.8(2) . . ? C69 C70 H70 120.6 . . ? C15 C20 H20 120.5 . . ? C15 C20 C19 119.0(3) . . ? C19 C20 H20 120.5 . . ? N1 C30 H30A 109.5 . . ? N1 C30 H30B 109.5 . . ? N1 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C66 C67 H67 119.8 . . ? C68 C67 C66 120.4(2) . . ? C68 C67 H67 119.8 . . ? C70 C69 H69 119.4 . . ? C68 C69 C70 121.1(2) . . ? C68 C69 H69 119.4 . . ? C15 C16 H16 120.7 . . ? C17 C16 C15 118.7(3) . . ? C17 C16 H16 120.7 . . ? C67 C68 H68 120.2 . . ? C69 C68 C67 119.5(2) . . ? C69 C68 H68 120.2 . . ? C22 C27 H27 119.3 . . ? C26 C27 C22 121.4(2) . . ? C26 C27 H27 119.3 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C61 C60 H60 120.1 . . ? C61 C60 C59 119.9(2) . . ? C59 C60 H60 120.1 . . ? C62 C61 H61 119.7 . . ? C60 C61 C62 120.6(2) . . ? C60 C61 H61 119.7 . . ? N5 C45 H45A 109.5 . . ? N5 C45 H45B 109.5 . . ? N5 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C25 C26 C27 121.1(2) . . ? C25 C26 H26 119.4 . . ? C27 C26 H26 119.4 . . ? C58 C59 H59 119.7 . . ? C60 C59 C58 120.5(2) . . ? C60 C59 H59 119.7 . . ? C6 C1 H1 120.0 . . ? C6 C1 C2 120.0 . . ? C2 C1 H1 120.0 . . ? C1 C6 N3 120.24(11) . . ? C1 C6 C5 120.0 . . ? C5 C6 N3 119.74(11) . . ? C6 C5 H5 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C4 H4 120.0 . . ? C5 C4 C3 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C3 H3 120.0 . . ? C4 C3 C2 120.0 . . ? C2 C3 H3 120.0 . . ? C1 C2 H2 120.0 . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C20 C19 H19 119.9 . . ? C18 C19 C20 120.2(3) . . ? C18 C19 H19 119.9 . . ? C16 C17 H17 119.4 . . ? C18 C17 C16 121.2(3) . . ? C18 C17 H17 119.4 . . ? C19 C18 H18 120.1 . . ? C17 C18 C19 119.8(3) . . ? C17 C18 H18 120.1 . . ? 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 Cl1 C33 1.739(2) . ? Cl2 C38 1.743(2) . ? O8 C64 1.217(2) . ? O1 C29 1.217(2) . ? O4 C7 1.215(2) . ? O5 C44 1.222(2) . ? O2 C13 1.204(2) . ? O3 C12 1.207(2) . ? O6 C56 1.199(2) . ? N6 C56 1.401(2) . ? N6 C57 1.436(2) . ? N6 C55 1.388(2) . ? O7 C55 1.206(2) . ? N4 C13 1.402(2) . ? N4 C12 1.390(2) . ? N4 C15 1.436(2) . ? N3 N2 1.409(2) . ? N3 C7 1.358(2) . ? N3 C6 1.4091(17) . ? N2 C9 1.284(2) . ? N7 N8 1.414(2) . ? N7 C64 1.368(2) . ? N7 C65 1.421(2) . ? N1 C31 1.403(2) . ? N1 C29 1.361(2) . ? N1 C30 1.455(2) . ? N5 C44 1.361(2) . ? N5 C42 1.404(2) . ? N5 C45 1.451(2) . ? N8 C71 1.284(2) . ? C47 C46 1.510(2) . ? C47 C52 1.392(3) . ? C47 C48 1.381(3) . ? C64 C63 1.529(2) . ? C46 H46 0.9800 . ? C46 C53 1.548(2) . ? C46 C43 1.559(2) . ? C36 C31 1.396(2) . ? C36 C28 1.515(2) . ? C36 C35 1.384(2) . ? C53 H53 0.9800 . ? C53 C54 1.531(3) . ? C53 C56 1.512(2) . ? C63 C54 1.543(2) . ? C63 C43 1.572(2) . ? C63 C71 1.502(3) . ? C13 C14 1.506(3) . ? C41 C43 1.504(2) . ? C41 C42 1.394(2) . ? C41 C40 1.379(3) . ? C7 C8 1.536(2) . ? C14 H14 0.9800 . ? C14 C21 1.547(2) . ? C14 C11 1.520(2) . ? C54 H54 0.9800 . ? C54 C55 1.506(2) . ? C9 C8 1.515(3) . ? C9 C10 1.493(3) . ? C31 C32 1.381(3) . ? C29 C28 1.537(2) . ? C43 C44 1.558(2) . ? C28 C21 1.570(2) . ? C28 C8 1.572(2) . ? C57 C62 1.383(3) . ? C57 C58 1.378(3) . ? C12 C11 1.515(3) . ? C21 H21 0.9800 . ? C21 C22 1.529(2) . ? C52 H52 0.9300 . ? C52 C51 1.380(3) . ? C22 C23 1.382(3) . ? C22 C27 1.379(3) . ? C48 H48 0.9300 . ? C48 C49 1.386(3) . ? C8 C11 1.552(2) . ? C11 H11 0.9800 . ? C42 C37 1.374(3) . ? C65 C66 1.383(3) . ? C65 C70 1.387(3) . ? C40 H40 0.9300 . ? C40 C39 1.388(3) . ? C34 H34 0.9300 . ? C34 C35 1.389(3) . ? C34 C33 1.371(3) . ? C35 H35 0.9300 . ? C32 H32 0.9300 . ? C32 C33 1.388(3) . ? C23 H23 0.9300 . ? C23 C24 1.387(3) . ? C15 C20 1.370(3) . ? C15 C16 1.373(3) . ? C71 C72 1.492(3) . ? C50 H50 0.9300 . ? C50 C51 1.371(3) . ? C50 C49 1.368(3) . ? C51 H51 0.9300 . ? C49 H49 0.9300 . ? C25 H25 0.9300 . ? C25 C24 1.362(3) . ? C25 C26 1.357(3) . ? C37 H37 0.9300 . ? C37 C38 1.375(3) . ? C39 H39 0.9300 . ? C39 C38 1.375(3) . ? C24 H24 0.9300 . ? C62 H62 0.9300 . ? C62 C61 1.385(3) . ? C58 H58 0.9300 . ? C58 C59 1.384(3) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C66 H66 0.9300 . ? C66 C67 1.386(3) . ? C70 H70 0.9300 . ? C70 C69 1.391(3) . ? C20 H20 0.9300 . ? C20 C19 1.379(3) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C67 H67 0.9300 . ? C67 C68 1.374(4) . ? C69 H69 0.9300 . ? C69 C68 1.374(3) . ? C16 H16 0.9300 . ? C16 C17 1.372(4) . ? C68 H68 0.9300 . ? C27 H27 0.9300 . ? C27 C26 1.378(3) . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? C60 H60 0.9300 . ? C60 C61 1.367(4) . ? C60 C59 1.377(4) . ? C61 H61 0.9300 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C26 H26 0.9300 . ? C59 H59 0.9300 . ? C1 H1 0.9300 . ? C1 C6 1.3900 . ? C1 C2 1.3900 . ? C6 C5 1.3900 . ? C5 H5 0.9300 . ? C5 C4 1.3900 . ? C4 H4 0.9300 . ? C4 C3 1.3900 . ? C3 H3 0.9300 . ? C3 C2 1.3900 . ? C2 H2 0.9300 . ? C19 H19 0.9300 . ? C19 C18 1.373(5) . ? C17 H17 0.9300 . ? C17 C18 1.356(5) . ? C18 H18 0.9300 . ? 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 O8 C64 C63 C54 -44.3(2) . . . . ? O8 C64 C63 C43 67.2(2) . . . . ? O8 C64 C63 C71 -172.82(18) . . . . ? O1 C29 C28 C36 -179.15(17) . . . . ? O1 C29 C28 C21 -54.4(2) . . . . ? O1 C29 C28 C8 58.3(2) . . . . ? O4 C7 C8 C9 -176.99(18) . . . . ? O4 C7 C8 C28 57.5(2) . . . . ? O4 C7 C8 C11 -56.3(2) . . . . ? O2 C13 C14 C21 61.2(2) . . . . ? O2 C13 C14 C11 179.84(18) . . . . ? O3 C12 C11 C14 -176.08(18) . . . . ? O3 C12 C11 C8 -59.5(2) . . . . ? N6 C57 C62 C61 -178.3(2) . . . . ? N6 C57 C58 C59 178.6(2) . . . . ? N4 C13 C14 C21 -119.57(16) . . . . ? N4 C13 C14 C11 -0.98(18) . . . . ? N4 C12 C11 C14 3.09(18) . . . . ? N4 C12 C11 C8 119.64(16) . . . . ? N4 C15 C20 C19 179.9(2) . . . . ? N4 C15 C16 C17 179.8(2) . . . . ? N3 N2 C9 C8 -2.8(2) . . . . ? N3 N2 C9 C10 -179.23(17) . . . . ? N3 C7 C8 C9 1.50(17) . . . . ? N3 C7 C8 C28 -123.99(15) . . . . ? N3 C7 C8 C11 122.19(16) . . . . ? N3 C6 C5 C4 178.21(16) . . . . ? N2 N3 C7 O4 175.17(18) . . . . ? N2 N3 C7 C8 -3.3(2) . . . . ? N2 N3 C6 C1 -38.1(2) . . . . ? N2 N3 C6 C5 143.65(15) . . . . ? N2 C9 C8 C7 0.8(2) . . . . ? N2 C9 C8 C28 120.43(17) . . . . ? N2 C9 C8 C11 -116.50(18) . . . . ? N7 N8 C71 C63 3.2(2) . . . . ? N7 N8 C71 C72 -177.30(18) . . . . ? N7 C64 C63 C54 136.66(15) . . . . ? N7 C64 C63 C43 -111.77(16) . . . . ? N7 C64 C63 C71 8.18(18) . . . . ? N7 C65 C66 C67 -179.9(2) . . . . ? N7 C65 C70 C69 -179.3(2) . . . . ? N1 C31 C32 C33 178.40(18) . . . . ? N1 C29 C28 C36 0.95(18) . . . . ? N1 C29 C28 C21 125.69(15) . . . . ? N1 C29 C28 C8 -121.63(16) . . . . ? N5 C42 C37 C38 -177.7(2) . . . . ? N8 N7 C64 O8 173.75(17) . . . . ? N8 N7 C64 C63 -7.26(19) . . . . ? N8 N7 C65 C66 -160.41(19) . . . . ? N8 N7 C65 C70 20.2(3) . . . . ? C47 C46 C53 C54 146.41(15) . . . . ? C47 C46 C53 C56 -96.81(18) . . . . ? C47 C46 C43 C63 -167.90(13) . . . . ? C47 C46 C43 C41 63.95(19) . . . . ? C47 C46 C43 C44 -51.34(19) . . . . ? C47 C52 C51 C50 -0.5(4) . . . . ? C47 C48 C49 C50 -0.4(3) . . . . ? C64 N7 N8 C71 2.8(2) . . . . ? C64 N7 C65 C66 25.0(3) . . . . ? C64 N7 C65 C70 -154.4(2) . . . . ? C64 C63 C54 C53 85.09(17) . . . . ? C64 C63 C54 C55 -31.3(2) . . . . ? C64 C63 C43 C46 -75.59(16) . . . . ? C64 C63 C43 C41 53.58(19) . . . . ? C64 C63 C43 C44 168.18(14) . . . . ? C64 C63 C71 N8 -7.1(2) . . . . ? C64 C63 C71 C72 173.4(2) . . . . ? C46 C47 C52 C51 -176.68(19) . . . . ? C46 C47 C48 C49 177.30(18) . . . . ? C46 C53 C54 C63 6.47(17) . . . . ? C46 C53 C54 C55 129.29(14) . . . . ? C46 C53 C56 O6 55.6(3) . . . . ? C46 C53 C56 N6 -126.07(15) . . . . ? C46 C43 C44 O5 -55.2(2) . . . . ? C46 C43 C44 N5 123.67(16) . . . . ? C36 C31 C32 C33 -0.1(3) . . . . ? C36 C28 C21 C14 -162.85(14) . . . . ? C36 C28 C21 C22 70.84(19) . . . . ? C36 C28 C8 C7 47.3(2) . . . . ? C36 C28 C8 C9 -67.0(2) . . . . ? C36 C28 C8 C11 164.83(14) . . . . ? C53 C46 C43 C63 -39.03(15) . . . . ? C53 C46 C43 C41 -167.18(14) . . . . ? C53 C46 C43 C44 77.53(16) . . . . ? C53 C54 C55 N6 -1.99(18) . . . . ? C53 C54 C55 O7 177.81(19) . . . . ? C63 C54 C55 N6 114.80(17) . . . . ? C63 C54 C55 O7 -65.4(2) . . . . ? C63 C43 C44 O5 56.8(2) . . . . ? C63 C43 C44 N5 -124.37(16) . . . . ? C13 N4 C12 O3 175.25(18) . . . . ? C13 N4 C12 C11 -3.9(2) . . . . ? C13 N4 C15 C20 -49.8(3) . . . . ? C13 N4 C15 C16 131.6(2) . . . . ? C13 C14 C21 C28 139.04(14) . . . . ? C13 C14 C21 C22 -94.22(17) . . . . ? C13 C14 C11 C12 -1.25(17) . . . . ? C13 C14 C11 C8 -121.83(15) . . . . ? C41 C43 C44 O5 179.99(19) . . . . ? C41 C43 C44 N5 -1.19(19) . . . . ? C41 C42 C37 C38 -0.1(3) . . . . ? C41 C40 C39 C38 0.3(3) . . . . ? C7 N3 N2 C9 4.0(2) . . . . ? C7 N3 C6 C1 130.48(18) . . . . ? C7 N3 C6 C5 -47.7(2) . . . . ? C7 C8 C11 C14 94.60(16) . . . . ? C7 C8 C11 C12 -21.0(2) . . . . ? C14 C21 C22 C23 8.1(2) . . . . ? C14 C21 C22 C27 -174.65(19) . . . . ? C54 C53 C56 O6 174.26(18) . . . . ? C54 C53 C56 N6 -7.41(18) . . . . ? C54 C63 C43 C46 43.15(15) . . . . ? C54 C63 C43 C41 172.31(14) . . . . ? C54 C63 C43 C44 -73.09(16) . . . . ? C54 C63 C71 N8 -130.76(17) . . . . ? C54 C63 C71 C72 49.8(3) . . . . ? C9 C8 C11 C14 -153.68(14) . . . . ? C9 C8 C11 C12 90.68(18) . . . . ? C31 N1 C29 O1 179.79(17) . . . . ? C31 N1 C29 C28 -0.3(2) . . . . ? C31 C36 C28 C29 -1.26(18) . . . . ? C31 C36 C28 C21 -120.70(16) . . . . ? C31 C36 C28 C8 118.27(16) . . . . ? C31 C36 C35 C34 -2.0(3) . . . . ? C31 C32 C33 Cl1 178.20(15) . . . . ? C31 C32 C33 C34 -1.0(3) . . . . ? C29 N1 C31 C36 -0.5(2) . . . . ? C29 N1 C31 C32 -179.18(19) . . . . ? C29 C28 C21 C14 81.74(16) . . . . ? C29 C28 C21 C22 -44.56(19) . . . . ? C29 C28 C8 C7 162.03(14) . . . . ? C29 C28 C8 C9 47.7(2) . . . . ? C29 C28 C8 C11 -80.46(16) . . . . ? C56 N6 C57 C62 -134.39(19) . . . . ? C56 N6 C57 C58 47.5(3) . . . . ? C56 N6 C55 O7 177.32(19) . . . . ? C56 N6 C55 C54 -2.9(2) . . . . ? C56 C53 C54 C63 -117.24(14) . . . . ? C56 C53 C54 C55 5.59(17) . . . . ? C43 C46 C53 C54 20.41(16) . . . . ? C43 C46 C53 C56 137.18(15) . . . . ? C43 C63 C54 C53 -30.41(16) . . . . ? C43 C63 C54 C55 -146.81(15) . . . . ? C43 C63 C71 N8 108.31(18) . . . . ? C43 C63 C71 C72 -71.2(2) . . . . ? C43 C41 C42 N5 2.5(2) . . . . ? C43 C41 C42 C37 -175.51(18) . . . . ? C43 C41 C40 C39 175.1(2) . . . . ? C28 C36 C31 N1 1.2(2) . . . . ? C28 C36 C31 C32 179.88(17) . . . . ? C28 C36 C35 C34 -179.83(18) . . . . ? C28 C21 C22 C23 128.52(18) . . . . ? C28 C21 C22 C27 -54.2(2) . . . . ? C28 C8 C11 C14 -23.09(17) . . . . ? C28 C8 C11 C12 -138.74(15) . . . . ? C57 N6 C56 O6 8.1(3) . . . . ? C57 N6 C56 C53 -170.31(15) . . . . ? C57 N6 C55 O7 -5.7(3) . . . . ? C57 N6 C55 C54 174.08(15) . . . . ? C57 C62 C61 C60 -0.4(4) . . . . ? C57 C58 C59 C60 -0.2(4) . . . . ? C55 N6 C56 O6 -174.99(18) . . . . ? C55 N6 C56 C53 6.64(19) . . . . ? C55 N6 C57 C62 49.0(3) . . . . ? C55 N6 C57 C58 -129.1(2) . . . . ? C12 N4 C13 O2 -177.65(18) . . . . ? C12 N4 C13 C14 3.1(2) . . . . ? C12 N4 C15 C20 124.0(2) . . . . ? C12 N4 C15 C16 -54.6(3) . . . . ? C21 C14 C11 C12 121.19(15) . . . . ? C21 C14 C11 C8 0.60(18) . . . . ? C21 C28 C8 C7 -81.20(16) . . . . ? C21 C28 C8 C9 164.44(14) . . . . ? C21 C28 C8 C11 36.31(16) . . . . ? C21 C22 C23 C24 177.88(19) . . . . ? C21 C22 C27 C26 -177.8(2) . . . . ? C52 C47 C46 C53 -37.6(2) . . . . ? C52 C47 C46 C43 82.7(2) . . . . ? C52 C47 C48 C49 0.0(3) . . . . ? C22 C23 C24 C25 -0.5(3) . . . . ? C22 C27 C26 C25 0.2(4) . . . . ? C48 C47 C46 C53 145.31(17) . . . . ? C48 C47 C46 C43 -94.39(19) . . . . ? C48 C47 C52 C51 0.5(3) . . . . ? C44 N5 C42 C41 -3.4(2) . . . . ? C44 N5 C42 C37 174.5(2) . . . . ? C8 C28 C21 C14 -35.76(15) . . . . ? C8 C28 C21 C22 -162.07(14) . . . . ? C11 C14 C21 C28 22.12(17) . . . . ? C11 C14 C21 C22 148.86(14) . . . . ? C42 N5 C44 O5 -178.36(19) . . . . ? C42 N5 C44 C43 2.8(2) . . . . ? C42 C41 C43 C46 -120.15(16) . . . . ? C42 C41 C43 C63 118.25(16) . . . . ? C42 C41 C43 C44 -0.81(19) . . . . ? C42 C41 C40 C39 -3.1(3) . . . . ? C42 C37 C38 Cl2 176.25(16) . . . . ? C42 C37 C38 C39 -2.9(3) . . . . ? C65 N7 N8 C71 -172.54(17) . . . . ? C65 N7 C64 O8 -11.4(3) . . . . ? C65 N7 C64 C63 167.63(17) . . . . ? C65 C66 C67 C68 -0.8(4) . . . . ? C65 C70 C69 C68 -0.6(4) . . . . ? C40 C41 C43 C46 61.5(3) . . . . ? C40 C41 C43 C63 -60.1(3) . . . . ? C40 C41 C43 C44 -179.2(2) . . . . ? C40 C41 C42 N5 -178.90(17) . . . . ? C40 C41 C42 C37 3.1(3) . . . . ? C40 C39 C38 Cl2 -176.33(17) . . . . ? C40 C39 C38 C37 2.8(4) . . . . ? C35 C36 C31 N1 -177.15(16) . . . . ? C35 C36 C31 C32 1.6(3) . . . . ? C35 C36 C28 C29 176.73(19) . . . . ? C35 C36 C28 C21 57.3(3) . . . . ? C35 C36 C28 C8 -63.7(3) . . . . ? C35 C34 C33 Cl1 -178.65(16) . . . . ? C35 C34 C33 C32 0.5(3) . . . . ? C23 C22 C27 C26 -0.4(4) . . . . ? C15 N4 C13 O2 -3.2(3) . . . . ? C15 N4 C13 C14 177.59(16) . . . . ? C15 N4 C12 O3 0.8(3) . . . . ? C15 N4 C12 C11 -178.40(16) . . . . ? C15 C20 C19 C18 0.9(4) . . . . ? C15 C16 C17 C18 -0.2(4) . . . . ? C33 C34 C35 C36 1.0(3) . . . . ? C71 C63 C54 C53 -157.40(15) . . . . ? C71 C63 C54 C55 86.2(2) . . . . ? C71 C63 C43 C46 173.62(14) . . . . ? C71 C63 C43 C41 -57.22(19) . . . . ? C71 C63 C43 C44 57.39(19) . . . . ? C51 C50 C49 C48 0.4(3) . . . . ? C49 C50 C51 C52 0.0(4) . . . . ? C24 C25 C26 C27 -0.1(4) . . . . ? C62 C57 C58 C59 0.5(3) . . . . ? C58 C57 C62 C61 -0.2(3) . . . . ? C10 C9 C8 C7 176.97(19) . . . . ? C10 C9 C8 C28 -63.4(3) . . . . ? C10 C9 C8 C11 59.6(2) . . . . ? C66 C65 C70 C69 1.3(3) . . . . ? C66 C67 C68 C69 1.4(4) . . . . ? C70 C65 C66 C67 -0.5(3) . . . . ? C70 C69 C68 C67 -0.7(4) . . . . ? C20 C15 C16 C17 1.2(3) . . . . ? C20 C19 C18 C17 0.1(4) . . . . ? C30 N1 C31 C36 174.92(19) . . . . ? C30 N1 C31 C32 -3.7(3) . . . . ? C30 N1 C29 O1 4.4(3) . . . . ? C30 N1 C29 C28 -175.69(19) . . . . ? C16 C15 C20 C19 -1.5(3) . . . . ? C16 C17 C18 C19 -0.5(5) . . . . ? C27 C22 C23 C24 0.5(3) . . . . ? C61 C60 C59 C58 -0.3(4) . . . . ? C45 N5 C44 O5 3.9(3) . . . . ? C45 N5 C44 C43 -174.9(2) . . . . ? C45 N5 C42 C41 174.3(2) . . . . ? C45 N5 C42 C37 -7.8(3) . . . . ? C26 C25 C24 C23 0.2(4) . . . . ? C59 C60 C61 C62 0.7(4) . . . . ? C1 C6 C5 C4 0.0 . . . . ? C6 N3 N2 C9 174.06(16) . . . . ? C6 N3 C7 O4 6.0(3) . . . . ? C6 N3 C7 C8 -172.53(16) . . . . ? C6 C1 C2 C3 0.0 . . . . ? C6 C5 C4 C3 0.0 . . . . ? C5 C4 C3 C2 0.0 . . . . ? C4 C3 C2 C1 0.0 . . . . ? C2 C1 C6 N3 -178.20(16) . . . . ? C2 C1 C6 C5 0.0 . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.134 0.047 0.304 132.0 44.3 '1.048 DCM' 2 0.134 -0.047 0.696 132.0 44.1 '1.048 DCM'