#------------------------------------------------------------------------------ #$Date: 2018-12-01 01:34:59 +0200 (Sat, 01 Dec 2018) $ #$Revision: 212266 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550309.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_1550309 loop_ _publ_author_name 'Mandal, Swadhin K.' 'Sau, Samaresh Ch' 'Bhattacharjee, Rameswar' 'Hota, Pradip kumar' 'Vardhanapu, Pavan Kumar' 'vijaykumar, gonela' 'Govindarajan, R.' 'Datta, Ayan' _publ_section_title ; Transforming Atmospheric CO2 into Alternative Fuels: a Metal-Free Approach under Ambient Conditions ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC03581D _journal_year 2019 _chemical_absolute_configuration ad _chemical_formula_moiety 'C39 H45 N2, Cl, H2 O' _chemical_formula_sum 'C39 H47 Cl N2 O' _chemical_formula_weight 595.24 _chemical_name_systematic ; ? ; _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2017-09-18 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2017-10-31 deposited with the CCDC. 2018-11-30 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.4291(7) _cell_length_b 13.1243(4) _cell_length_c 14.5076(6) _cell_measurement_reflns_used 6226 _cell_measurement_temperature 295 _cell_measurement_theta_max 29.1380 _cell_measurement_theta_min 3.5945 _cell_volume 3508.9(2) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 295 _diffrn_detector_area_resol_mean 15.9821 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.901 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -23.00 4.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 -99.0000 120.0000 27 #__ type_ start__ end____ width___ exp.time_ 2 omega -94.00 -59.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 178.0000 60.0000 35 #__ type_ start__ end____ width___ exp.time_ 3 omega -3.00 23.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 -97.0000 28.0000 26 #__ type_ start__ end____ width___ exp.time_ 4 omega -42.00 21.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 37.0000 -30.0000 63 #__ type_ start__ end____ width___ exp.time_ 5 omega -57.00 -27.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 -77.0000 -30.0000 30 #__ type_ start__ end____ width___ exp.time_ 6 omega -12.00 13.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 -77.0000 -30.0000 25 #__ type_ start__ end____ width___ exp.time_ 7 omega -28.00 -1.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 97.0000 151.0000 27 #__ type_ start__ end____ width___ exp.time_ 8 omega 24.00 53.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 36.0000 129.0000 29 #__ type_ start__ end____ width___ exp.time_ 9 omega 16.00 48.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 57.0000 -30.0000 32 #__ type_ start__ end____ width___ exp.time_ 10 omega -85.00 -53.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 -37.0000 -30.0000 32 #__ type_ start__ end____ width___ exp.time_ 11 omega 27.00 53.00 1.0000 46.0400 omega____ theta____ kappa____ phi______ frames - -17.3397 37.0000 150.0000 26 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0373088000 _diffrn_orient_matrix_UB_12 0.0122535000 _diffrn_orient_matrix_UB_13 -0.0045898000 _diffrn_orient_matrix_UB_21 -0.0006795000 _diffrn_orient_matrix_UB_22 0.0173017000 _diffrn_orient_matrix_UB_23 0.0462971000 _diffrn_orient_matrix_UB_31 0.0094148000 _diffrn_orient_matrix_UB_32 0.0497336000 _diffrn_orient_matrix_UB_33 -0.0149875000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_unetI/netI 0.0367 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 23112 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 29.20 _diffrn_reflns_theta_min 4.42 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.140 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.97803 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.127 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1280 _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.42 _refine_diff_density_max 0.259 _refine_diff_density_min -0.210 _refine_diff_density_rms 0.029 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(6) _refine_ls_extinction_coef 0.0026(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 400 _refine_ls_number_reflns 7869 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0463 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.3635P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1061 _refine_ls_wR_factor_ref 0.1208 _reflns_number_gt 5680 _reflns_number_total 7869 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL BM-DD-4-S in Pna21 #33 REM reset to Pna21 #33 CELL 0.71073 18.42909 13.124317 14.507614 90 90 90 ZERR 4 0.00068 0.000442 0.000567 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,0.5+Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SFAC C H Cl N O UNIT 156 188 4 8 4 L.S. 4 PLAN 2 TEMP 21.85 BOND $H CONF HTAB fmap 2 acta 50 REM REM REM WGHT 0.059600 0.363500 EXTI 0.002647 FVAR 4.87460 N3 4 -0.453896 -0.222215 -0.402235 11.00000 0.04634 0.03143 = 0.03335 0.00114 0.00075 0.00248 N1 4 -0.435589 -0.371485 -0.343663 11.00000 0.04702 0.03269 = 0.04306 0.00740 0.00083 0.00360 C29 1 -0.426409 -0.041536 -0.381669 11.00000 0.07068 0.04156 = 0.03955 0.00040 0.00668 -0.00990 C4 1 -0.411125 -0.276315 -0.465430 11.00000 0.03990 0.03568 = 0.03808 0.00026 -0.00136 0.00270 C5 1 -0.399844 -0.369154 -0.426930 11.00000 0.04540 0.03682 = 0.04494 0.00172 0.00330 0.00653 AFIX 43 H5 2 -0.372737 -0.421925 -0.452320 11.00000 -1.20000 AFIX 0 C18 1 -0.513832 -0.256888 -0.248387 11.00000 0.05631 0.04125 = 0.03513 0.00574 0.00079 0.00673 C24 1 -0.476771 -0.115672 -0.407024 11.00000 0.06192 0.02840 = 0.03229 0.00010 0.00617 0.00285 C2 1 -0.468617 -0.281683 -0.328847 11.00000 0.04633 0.03423 = 0.03501 0.00442 -0.00291 -0.00033 C25 1 -0.548287 -0.095142 -0.432965 11.00000 0.06254 0.03877 = 0.03828 0.00269 0.00572 0.01460 C6 1 -0.434194 -0.455768 -0.278030 11.00000 0.05307 0.04293 = 0.05290 0.01760 0.00772 0.01140 C15 1 -0.530831 -0.542393 -0.376875 11.00000 0.06805 0.04861 = 0.07942 -0.00407 0.00490 -0.00632 AFIX 13 H15 2 -0.536460 -0.473286 -0.401442 11.00000 -1.20000 AFIX 0 C36 1 -0.384733 -0.238497 -0.554882 11.00000 0.04338 0.03982 = 0.03685 -0.00122 -0.00057 -0.00180 C38 1 -0.389250 -0.127383 -0.686780 11.00000 0.08435 0.05838 = 0.04163 0.01100 0.00623 0.01101 AFIX 43 H38 2 -0.410544 -0.072994 -0.717711 11.00000 -1.20000 AFIX 0 C7 1 -0.483176 -0.536037 -0.292220 11.00000 0.07074 0.03545 = 0.07144 0.01009 0.01817 0.00525 C22 1 -0.608295 -0.304054 -0.142248 11.00000 0.06400 0.07448 = 0.06134 0.02116 0.01584 0.01084 AFIX 43 H22 2 -0.643519 -0.350122 -0.123001 11.00000 -1.20000 AFIX 0 C23 1 -0.567025 -0.324700 -0.219013 11.00000 0.05759 0.04919 = 0.05226 0.00723 0.00918 0.00439 AFIX 43 H23 2 -0.574780 -0.384704 -0.251657 11.00000 -1.20000 AFIX 0 C19 1 -0.504442 -0.166784 -0.199558 11.00000 0.08787 0.04932 = 0.04126 -0.00270 0.00297 -0.00297 AFIX 43 H19 2 -0.469689 -0.119871 -0.218512 11.00000 -1.20000 AFIX 0 C30 1 -0.347850 -0.065101 -0.359028 11.00000 0.07617 0.05812 = 0.07071 0.00152 -0.01203 -0.02099 AFIX 13 H30 2 -0.342697 -0.139384 -0.356922 11.00000 -1.20000 AFIX 0 C37 1 -0.416866 -0.158657 -0.602233 11.00000 0.06459 0.05273 = 0.04108 0.00379 0.00641 0.01070 AFIX 43 H37 2 -0.457078 -0.125865 -0.577334 11.00000 -1.20000 AFIX 0 C33 1 -0.599929 -0.174908 -0.468386 11.00000 0.05881 0.05023 = 0.07451 -0.00580 -0.01572 0.01620 AFIX 13 H33 2 -0.573861 -0.239907 -0.471383 11.00000 -1.20000 AFIX 0 C28 1 -0.451947 0.059031 -0.380512 11.00000 0.10298 0.03363 = 0.06026 -0.00360 0.01598 -0.01470 AFIX 43 H28 2 -0.420606 0.111687 -0.364541 11.00000 -1.20000 AFIX 0 C41 1 -0.326251 -0.288187 -0.594894 11.00000 0.05306 0.06810 = 0.04830 0.00718 0.00251 0.01310 AFIX 43 H41 2 -0.304635 -0.342794 -0.564647 11.00000 -1.20000 AFIX 0 C27 1 -0.522593 0.080675 -0.402652 11.00000 0.10461 0.03316 = 0.07825 0.00384 0.02751 0.01082 AFIX 43 H27 2 -0.538385 0.147900 -0.399751 11.00000 -1.20000 AFIX 0 C40 1 -0.299880 -0.256827 -0.679754 11.00000 0.05891 0.09146 = 0.05239 0.00453 0.01425 0.01555 AFIX 43 H40 2 -0.260840 -0.290803 -0.706311 11.00000 -1.20000 AFIX 0 C8 1 -0.484913 -0.610757 -0.225321 11.00000 0.11453 0.04913 = 0.08715 0.02297 0.00870 -0.00464 AFIX 43 H8 2 -0.516996 -0.665074 -0.231136 11.00000 -1.20000 AFIX 0 C26 1 -0.570491 0.006949 -0.428784 11.00000 0.07674 0.04135 = 0.06297 0.00373 0.01631 0.01836 AFIX 43 H26 2 -0.617941 0.024392 -0.443852 11.00000 -1.20000 AFIX 0 C39 1 -0.330898 -0.176259 -0.724666 11.00000 0.07037 0.08351 = 0.04364 0.00593 0.01281 -0.00060 AFIX 43 H39 2 -0.312312 -0.154697 -0.780982 11.00000 -1.20000 AFIX 0 C11 1 -0.385530 -0.449497 -0.205777 11.00000 0.06502 0.06712 = 0.06331 0.02516 -0.00449 0.00753 C9 1 -0.440321 -0.605676 -0.151305 11.00000 0.13166 0.06484 = 0.10123 0.04839 0.00793 0.00350 AFIX 43 H9 2 -0.443792 -0.655669 -0.106089 11.00000 -1.20000 AFIX 0 C21 1 -0.597408 -0.215468 -0.094182 11.00000 0.09385 0.08371 = 0.04349 0.00809 0.01797 0.02808 AFIX 43 H21 2 -0.624777 -0.202111 -0.041698 11.00000 -1.20000 AFIX 0 C34 1 -0.625939 -0.148474 -0.565461 11.00000 0.07271 0.11470 = 0.07294 -0.01600 -0.02343 0.02495 AFIX 137 H34A 2 -0.656072 -0.088866 -0.563074 11.00000 -1.50000 H34B 2 -0.653308 -0.204472 -0.590033 11.00000 -1.50000 H34C 2 -0.584783 -0.135472 -0.604283 11.00000 -1.50000 AFIX 0 C17 1 -0.606895 -0.584554 -0.356855 11.00000 0.07575 0.10412 = 0.11719 -0.01701 0.01196 -0.02338 AFIX 137 H17A 2 -0.603254 -0.654830 -0.339092 11.00000 -1.50000 H17B 2 -0.636341 -0.578971 -0.411207 11.00000 -1.50000 H17C 2 -0.628669 -0.546233 -0.307744 11.00000 -1.50000 AFIX 0 C16 1 -0.493422 -0.607037 -0.450778 11.00000 0.08825 0.07264 = 0.09931 -0.02734 0.01684 -0.01449 AFIX 137 H16A 2 -0.446884 -0.578146 -0.464948 11.00000 -1.50000 H16B 2 -0.522793 -0.608227 -0.505419 11.00000 -1.50000 H16C 2 -0.487136 -0.675266 -0.428303 11.00000 -1.50000 AFIX 0 C10 1 -0.390155 -0.529243 -0.140721 11.00000 0.10415 0.10122 = 0.07235 0.04193 -0.01317 0.01894 AFIX 43 H10 2 -0.358980 -0.529998 -0.090316 11.00000 -1.20000 AFIX 0 C20 1 -0.546584 -0.146670 -0.122919 11.00000 0.11512 0.06614 = 0.04326 -0.00598 0.00871 0.01705 AFIX 43 H20 2 -0.540322 -0.086014 -0.090745 11.00000 -1.20000 AFIX 0 C31 1 -0.297371 -0.025564 -0.433989 11.00000 0.07264 0.11766 = 0.09773 -0.00686 0.00769 -0.02702 AFIX 137 H31A 2 -0.312056 -0.052705 -0.492537 11.00000 -1.50000 H31B 2 -0.248548 -0.046536 -0.420863 11.00000 -1.50000 H31C 2 -0.299676 0.047482 -0.435838 11.00000 -1.50000 AFIX 0 C12 1 -0.328416 -0.368572 -0.197495 11.00000 0.08104 0.11669 = 0.06722 0.03492 -0.02736 -0.02220 AFIX 13 H12 2 -0.334315 -0.321375 -0.249301 11.00000 -1.20000 AFIX 0 C32 1 -0.323901 -0.023090 -0.265210 11.00000 0.13229 0.13110 = 0.08007 0.00075 -0.02925 -0.05345 AFIX 137 H32A 2 -0.322729 0.049990 -0.267624 11.00000 -1.50000 H32B 2 -0.276392 -0.048408 -0.250651 11.00000 -1.50000 H32C 2 -0.357588 -0.044549 -0.218619 11.00000 -1.50000 AFIX 0 C35 1 -0.666045 -0.189025 -0.405394 11.00000 0.06894 0.08805 = 0.10385 0.02677 -0.00850 -0.00276 AFIX 137 H35A 2 -0.649992 -0.204189 -0.343955 11.00000 -1.50000 H35B 2 -0.695267 -0.244195 -0.427974 11.00000 -1.50000 H35C 2 -0.694242 -0.127525 -0.404840 11.00000 -1.50000 AFIX 0 C14 1 -0.252855 -0.421836 -0.207727 11.00000 0.07046 0.21078 = 0.12876 0.01137 -0.00892 -0.01446 AFIX 137 H14A 2 -0.243397 -0.462562 -0.154089 11.00000 -1.50000 H14B 2 -0.215698 -0.371034 -0.213944 11.00000 -1.50000 H14C 2 -0.253126 -0.464582 -0.261423 11.00000 -1.50000 AFIX 0 C13 1 -0.333662 -0.307435 -0.108879 11.00000 0.11179 0.11821 = 0.11273 0.00847 -0.01769 -0.03275 AFIX 137 H13A 2 -0.382308 -0.282575 -0.101509 11.00000 -1.50000 H13B 2 -0.300672 -0.250906 -0.111591 11.00000 -1.50000 H13C 2 -0.321323 -0.350173 -0.057515 11.00000 -1.50000 AFIX 0 CL1 3 -0.272807 -0.554967 -0.478898 11.00000 0.05807 0.05983 = 0.13221 -0.01570 -0.00345 0.00091 AFIX 6 O1 5 -0.329295 -0.733761 -0.354283 11.00000 0.17298 0.10613 = 0.19419 0.04137 -0.10681 -0.04387 H1A 2 -0.314692 -0.687085 -0.318193 11.00000 -1.50000 H1B 2 -0.372263 -0.720617 -0.371935 11.00000 -1.50000 HKLF 4 REM BM-DD-4-S in Pna21 #33 REM R1 = 0.0463 for 5680 Fo > 4sig(Fo) and 0.0750 for all 7869 data REM 400 parameters refined using 1 restraints END WGHT 0.0596 0.3635 REM Highest difference peak 0.259, deepest hole -0.210, 1-sigma level 0.029 Q1 1 -0.2829 -0.7836 -0.3998 11.00000 0.05 0.26 Q2 1 -0.4592 -0.6565 -0.3960 11.00000 0.05 0.16 REM The information below was added by Olex2. REM REM R1 = 0.0463 for 5680 Fo > 4sig(Fo) and 0.0750 for all 24023 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.26, deepest hole -0.21 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0750 REM R1_gt = 0.0463 REM wR_ref = 0.1208 REM GOOF = 1.013 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 24023 REM Reflections_gt = 5680 REM Parameters = n/a REM Hole = -0.21 REM Peak = 0.26 REM Flack = -0.02(7) ; _cod_data_source_file c8sc03581d3.cif _cod_data_source_block bm-dd-4-s _cod_database_code 1550309 _chemical_oxdiff_formula 'C12 H20 N4 O6' _chemical_oxdiff_usercomment 'COLOURLESS BLOCK, 295K, 0.75 0.44 0.42' _reflns_odcompleteness_completeness 99.23 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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, All O(H,H) groups 2.a Free rotating group: O1(H1A,H1B) 2.b Ternary CH refined with riding coordinates: C15(H15), C30(H30), C33(H33), C12(H12) 2.c Aromatic/amide H refined with riding coordinates: C5(H5), C38(H38), C22(H22), C23(H23), C19(H19), C37(H37), C28(H28), C41(H41), C27(H27), C40(H40), C8(H8), C26(H26), C39(H39), C9(H9), C21(H21), C10(H10), C20(H20) 2.d Idealised Me refined as rotating group: C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C31(H31A,H31B, H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C14(H14A,H14B,H14C), C13(H13A, H13B,H13C) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, z+1/2' 3 '-x+1/2, y+1/2, z+1/2' 4 'x+1/2, -y+1/2, 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_calc_flag _atom_site_refinement_flags_posn N3 N -0.45390(8) -0.22221(10) -0.40224(11) 0.0370(3) Uani 1 d . N1 N -0.43559(8) -0.37148(11) -0.34366(12) 0.0409(4) Uani 1 d . C29 C -0.42641(13) -0.04154(15) -0.38167(14) 0.0506(5) Uani 1 d . C4 C -0.41112(10) -0.27631(13) -0.46543(13) 0.0379(4) Uani 1 d . C5 C -0.39984(10) -0.36915(14) -0.42693(14) 0.0424(4) Uani 1 d . H5 H -0.3727 -0.4219 -0.4523 0.051 Uiso 1 calc R C18 C -0.51383(11) -0.25689(15) -0.24839(13) 0.0442(5) Uani 1 d . C24 C -0.47677(11) -0.11567(13) -0.40702(13) 0.0409(4) Uani 1 d . C2 C -0.46862(10) -0.28168(14) -0.32885(13) 0.0385(4) Uani 1 d . C25 C -0.54829(12) -0.09514(15) -0.43296(13) 0.0465(5) Uani 1 d . C6 C -0.43419(12) -0.45577(15) -0.27803(15) 0.0496(5) Uani 1 d . C15 C -0.53083(14) -0.54239(19) -0.37688(19) 0.0654(7) Uani 1 d . H15 H -0.5365 -0.4733 -0.4014 0.078 Uiso 1 calc R C36 C -0.38473(10) -0.23850(14) -0.55488(13) 0.0400(4) Uani 1 d . C38 C -0.38925(14) -0.12738(19) -0.68678(16) 0.0615(6) Uani 1 d . H38 H -0.4105 -0.0730 -0.7177 0.074 Uiso 1 calc R C7 C -0.48318(14) -0.53604(16) -0.29222(18) 0.0592(6) Uani 1 d . C22 C -0.60830(14) -0.3041(2) -0.14225(18) 0.0666(7) Uani 1 d . H22 H -0.6435 -0.3501 -0.1230 0.080 Uiso 1 calc R C23 C -0.56702(12) -0.32470(17) -0.21901(16) 0.0530(5) Uani 1 d . H23 H -0.5748 -0.3847 -0.2517 0.064 Uiso 1 calc R C19 C -0.50444(15) -0.16678(18) -0.19956(15) 0.0595(6) Uani 1 d . H19 H -0.4697 -0.1199 -0.2185 0.071 Uiso 1 calc R C30 C -0.34785(15) -0.0651(2) -0.35903(19) 0.0683(7) Uani 1 d . H30 H -0.3427 -0.1394 -0.3569 0.082 Uiso 1 calc R C37 C -0.41687(13) -0.15866(16) -0.60223(15) 0.0528(5) Uani 1 d . H37 H -0.4571 -0.1259 -0.5773 0.063 Uiso 1 calc R C33 C -0.59993(12) -0.17491(17) -0.46839(18) 0.0612(6) Uani 1 d . H33 H -0.5739 -0.2399 -0.4714 0.073 Uiso 1 calc R C28 C -0.45195(17) 0.05903(16) -0.38051(17) 0.0656(7) Uani 1 d . H28 H -0.4206 0.1117 -0.3645 0.079 Uiso 1 calc R C41 C -0.32625(12) -0.28819(19) -0.59489(16) 0.0565(6) Uani 1 d . H41 H -0.3046 -0.3428 -0.5646 0.068 Uiso 1 calc R C27 C -0.52259(17) 0.08067(17) -0.4027(2) 0.0720(8) Uani 1 d . H27 H -0.5384 0.1479 -0.3998 0.086 Uiso 1 calc R C40 C -0.29988(14) -0.2568(2) -0.67975(17) 0.0676(7) Uani 1 d . H40 H -0.2608 -0.2908 -0.7063 0.081 Uiso 1 calc R C8 C -0.4849(2) -0.6108(2) -0.2253(2) 0.0836(9) Uani 1 d . H8 H -0.5170 -0.6651 -0.2311 0.100 Uiso 1 calc R C26 C -0.57049(14) 0.00695(16) -0.42878(17) 0.0604(6) Uani 1 d . H26 H -0.6179 0.0244 -0.4439 0.072 Uiso 1 calc R C39 C -0.33090(15) -0.1763(2) -0.72467(17) 0.0658(6) Uani 1 d . H39 H -0.3123 -0.1547 -0.7810 0.079 Uiso 1 calc R C11 C -0.38553(14) -0.4495(2) -0.20578(18) 0.0651(7) Uani 1 d . C9 C -0.4403(2) -0.6057(2) -0.1513(3) 0.0992(11) Uani 1 d . H9 H -0.4438 -0.6557 -0.1061 0.119 Uiso 1 calc R C21 C -0.59741(16) -0.2155(2) -0.09418(17) 0.0737(8) Uani 1 d . H21 H -0.6248 -0.2021 -0.0417 0.088 Uiso 1 calc R C34 C -0.62594(16) -0.1485(3) -0.5655(2) 0.0868(9) Uani 1 d . H34A H -0.6561 -0.0889 -0.5631 0.130 Uiso 1 calc GR H34B H -0.6533 -0.2045 -0.5900 0.130 Uiso 1 calc GR H34C H -0.5848 -0.1355 -0.6043 0.130 Uiso 1 calc GR C17 C -0.60690(17) -0.5846(3) -0.3569(3) 0.0990(11) Uani 1 d . H17A H -0.6033 -0.6548 -0.3391 0.149 Uiso 1 calc GR H17B H -0.6363 -0.5790 -0.4112 0.149 Uiso 1 calc GR H17C H -0.6287 -0.5462 -0.3077 0.149 Uiso 1 calc GR C16 C -0.49342(17) -0.6070(2) -0.4508(2) 0.0867(9) Uani 1 d . H16A H -0.4469 -0.5781 -0.4649 0.130 Uiso 1 calc GR H16B H -0.5228 -0.6082 -0.5054 0.130 Uiso 1 calc GR H16C H -0.4871 -0.6753 -0.4283 0.130 Uiso 1 calc GR C10 C -0.39016(19) -0.5292(3) -0.1407(2) 0.0926(10) Uani 1 d . H10 H -0.3590 -0.5300 -0.0903 0.111 Uiso 1 calc R C20 C -0.54658(18) -0.1467(2) -0.12292(17) 0.0748(8) Uani 1 d . H20 H -0.5403 -0.0860 -0.0907 0.090 Uiso 1 calc R C31 C -0.29737(17) -0.0256(3) -0.4340(2) 0.0960(10) Uani 1 d . H31A H -0.3121 -0.0527 -0.4925 0.144 Uiso 1 calc GR H31B H -0.2485 -0.0465 -0.4209 0.144 Uiso 1 calc GR H31C H -0.2997 0.0475 -0.4358 0.144 Uiso 1 calc GR C12 C -0.32842(17) -0.3686(3) -0.1975(2) 0.0883(10) Uani 1 d . H12 H -0.3343 -0.3214 -0.2493 0.106 Uiso 1 calc R C32 C -0.3239(2) -0.0231(3) -0.2652(3) 0.1145(14) Uani 1 d . H32A H -0.3227 0.0500 -0.2676 0.172 Uiso 1 calc GR H32B H -0.2764 -0.0484 -0.2507 0.172 Uiso 1 calc GR H32C H -0.3576 -0.0445 -0.2186 0.172 Uiso 1 calc GR C35 C -0.66604(16) -0.1890(3) -0.4054(2) 0.0869(9) Uani 1 d . H35A H -0.6500 -0.2042 -0.3440 0.130 Uiso 1 calc GR H35B H -0.6953 -0.2442 -0.4280 0.130 Uiso 1 calc GR H35C H -0.6942 -0.1275 -0.4048 0.130 Uiso 1 calc GR C14 C -0.2529(2) -0.4218(4) -0.2077(4) 0.1367(16) Uani 1 d . H14A H -0.2434 -0.4626 -0.1541 0.205 Uiso 1 calc GR H14B H -0.2157 -0.3710 -0.2139 0.205 Uiso 1 calc GR H14C H -0.2531 -0.4646 -0.2614 0.205 Uiso 1 calc GR C13 C -0.3337(2) -0.3074(3) -0.1089(3) 0.1142(12) Uani 1 d . H13A H -0.3823 -0.2826 -0.1015 0.171 Uiso 1 calc GR H13B H -0.3007 -0.2509 -0.1116 0.171 Uiso 1 calc GR H13C H -0.3213 -0.3502 -0.0575 0.171 Uiso 1 calc GR Cl1 Cl -0.27281(3) -0.55497(5) -0.47890(7) 0.0834(2) Uani 1 d . O1 O -0.3293(2) -0.7338(2) -0.3543(3) 0.1578(15) Uani 1 d . H1A H -0.3147 -0.6871 -0.3182 0.237 Uiso 1 d G H1B H -0.3723 -0.7206 -0.3719 0.237 Uiso 1 d G 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 N3 0.0463(8) 0.0314(8) 0.0333(7) 0.0011(7) 0.0008(7) 0.0025(6) N1 0.0470(9) 0.0327(8) 0.0431(9) 0.0074(7) 0.0008(7) 0.0036(7) C29 0.0707(14) 0.0416(11) 0.0396(11) 0.0004(9) 0.0067(10) -0.0099(10) C4 0.0399(9) 0.0357(9) 0.0381(9) 0.0003(8) -0.0014(8) 0.0027(7) C5 0.0454(10) 0.0368(9) 0.0449(11) 0.0017(8) 0.0033(9) 0.0065(8) C18 0.0563(12) 0.0412(10) 0.0351(10) 0.0057(9) 0.0008(9) 0.0067(9) C24 0.0619(12) 0.0284(9) 0.0323(9) 0.0001(7) 0.0062(9) 0.0029(8) C2 0.0463(10) 0.0342(10) 0.0350(10) 0.0044(8) -0.0029(8) -0.0003(8) C25 0.0625(12) 0.0388(10) 0.0383(10) 0.0027(8) 0.0057(9) 0.0146(9) C6 0.0531(12) 0.0429(11) 0.0529(13) 0.0176(10) 0.0077(10) 0.0114(9) C15 0.0680(15) 0.0486(13) 0.0794(18) -0.0041(12) 0.0049(13) -0.0063(11) C36 0.0434(10) 0.0398(10) 0.0369(10) -0.0012(8) -0.0006(9) -0.0018(8) C38 0.0843(17) 0.0584(14) 0.0416(12) 0.0110(10) 0.0062(12) 0.0110(12) C7 0.0707(15) 0.0355(11) 0.0714(16) 0.0101(10) 0.0182(13) 0.0053(10) C22 0.0640(15) 0.0745(17) 0.0613(15) 0.0212(13) 0.0158(12) 0.0108(12) C23 0.0576(12) 0.0492(11) 0.0523(12) 0.0072(10) 0.0092(11) 0.0044(10) C19 0.0879(17) 0.0493(12) 0.0413(12) -0.0027(9) 0.0030(12) -0.0030(12) C30 0.0762(16) 0.0581(14) 0.0707(16) 0.0015(12) -0.0120(14) -0.0210(12) C37 0.0646(13) 0.0527(12) 0.0411(11) 0.0038(9) 0.0064(10) 0.0107(11) C33 0.0588(13) 0.0502(12) 0.0745(16) -0.0058(12) -0.0157(13) 0.0162(10) C28 0.103(2) 0.0336(11) 0.0603(15) -0.0036(10) 0.0160(14) -0.0147(12) C41 0.0531(12) 0.0681(14) 0.0483(12) 0.0072(11) 0.0025(10) 0.0131(11) C27 0.105(2) 0.0332(11) 0.0783(17) 0.0038(12) 0.0275(17) 0.0108(12) C40 0.0589(14) 0.0915(19) 0.0524(14) 0.0045(13) 0.0143(12) 0.0155(13) C8 0.115(2) 0.0491(14) 0.087(2) 0.0230(14) 0.009(2) -0.0046(15) C26 0.0767(15) 0.0414(12) 0.0630(14) 0.0037(10) 0.0163(12) 0.0184(11) C39 0.0704(15) 0.0835(17) 0.0436(12) 0.0059(12) 0.0128(12) -0.0006(13) C11 0.0650(15) 0.0671(15) 0.0633(15) 0.0252(12) -0.0045(12) 0.0075(12) C9 0.132(3) 0.0648(19) 0.101(2) 0.0484(18) 0.008(2) 0.0035(19) C21 0.094(2) 0.0837(19) 0.0435(13) 0.0081(13) 0.0180(14) 0.0281(16) C34 0.0727(17) 0.115(3) 0.0729(19) -0.0160(17) -0.0234(15) 0.0249(17) C17 0.0757(19) 0.104(3) 0.117(3) -0.017(2) 0.012(2) -0.0234(18) C16 0.0882(19) 0.0726(17) 0.099(2) -0.0273(17) 0.0168(17) -0.0145(15) C10 0.104(2) 0.101(2) 0.0724(19) 0.0419(17) -0.0132(17) 0.019(2) C20 0.115(2) 0.0661(16) 0.0433(13) -0.0060(11) 0.0087(14) 0.0171(16) C31 0.0726(18) 0.118(3) 0.098(2) -0.007(2) 0.0077(18) -0.0270(18) C12 0.0810(19) 0.117(2) 0.0672(18) 0.0349(17) -0.0274(15) -0.0222(18) C32 0.132(3) 0.131(3) 0.080(2) 0.001(2) -0.029(2) -0.053(3) C35 0.0689(17) 0.088(2) 0.104(2) 0.0268(18) -0.0085(17) -0.0028(14) C14 0.070(2) 0.211(5) 0.129(4) 0.011(3) -0.009(2) -0.014(3) C13 0.112(3) 0.118(3) 0.113(3) 0.008(2) -0.018(2) -0.033(2) Cl1 0.0581(3) 0.0598(4) 0.1322(6) -0.0157(4) -0.0034(4) 0.0009(3) O1 0.173(3) 0.106(2) 0.194(3) 0.041(2) -0.107(3) -0.044(2) 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 C4 N3 C24 127.97(15) C2 N3 C4 109.66(14) C2 N3 C24 122.23(15) C5 N1 C6 125.52(16) C2 N1 C5 109.74(15) C2 N1 C6 124.63(17) C24 C29 C30 123.40(19) C24 C29 C28 115.9(2) C28 C29 C30 120.7(2) N3 C4 C36 126.26(15) C5 C4 N3 105.77(16) C5 C4 C36 127.97(17) N1 C5 H5 126.0 C4 C5 N1 107.94(16) C4 C5 H5 126.0 C23 C18 C2 120.06(18) C19 C18 C2 121.50(19) C19 C18 C23 118.4(2) C29 C24 N3 117.58(18) C29 C24 C25 124.38(18) C25 C24 N3 117.99(16) N3 C2 C18 127.80(16) N1 C2 N3 106.88(16) N1 C2 C18 125.29(16) C24 C25 C33 123.67(17) C24 C25 C26 116.6(2) C26 C25 C33 119.7(2) C7 C6 N1 117.52(19) C11 C6 N1 117.46(19) C11 C6 C7 125.0(2) C7 C15 H15 107.8 C7 C15 C17 113.4(2) C7 C15 C16 109.7(2) C17 C15 H15 107.8 C16 C15 H15 107.8 C16 C15 C17 110.1(2) C37 C36 C4 123.42(18) C37 C36 C41 118.69(19) C41 C36 C4 117.85(18) C37 C38 H38 119.9 C39 C38 H38 119.9 C39 C38 C37 120.3(2) C6 C7 C15 122.3(2) C8 C7 C6 116.5(3) C8 C7 C15 121.2(2) C23 C22 H22 120.1 C21 C22 H22 120.1 C21 C22 C23 119.9(3) C18 C23 H23 119.6 C22 C23 C18 120.8(2) C22 C23 H23 119.6 C18 C19 H19 119.9 C20 C19 C18 120.2(2) C20 C19 H19 119.9 C29 C30 H30 107.6 C29 C30 C31 111.0(2) C29 C30 C32 113.2(3) C31 C30 H30 107.6 C31 C30 C32 109.6(2) C32 C30 H30 107.6 C36 C37 C38 120.3(2) C36 C37 H37 119.9 C38 C37 H37 119.9 C25 C33 H33 108.1 C25 C33 C34 110.8(2) C25 C33 C35 112.5(2) C34 C33 H33 108.1 C34 C33 C35 109.1(2) C35 C33 H33 108.1 C29 C28 H28 119.6 C27 C28 C29 120.8(2) C27 C28 H28 119.6 C36 C41 H41 119.8 C40 C41 C36 120.3(2) C40 C41 H41 119.8 C28 C27 H27 118.9 C26 C27 C28 122.2(2) C26 C27 H27 118.9 C41 C40 H40 119.8 C39 C40 C41 120.4(2) C39 C40 H40 119.8 C7 C8 H8 119.7 C9 C8 C7 120.6(3) C9 C8 H8 119.7 C25 C26 H26 120.0 C27 C26 C25 120.1(2) C27 C26 H26 120.0 C38 C39 H39 120.0 C40 C39 C38 120.0(2) C40 C39 H39 120.0 C6 C11 C10 115.1(3) C6 C11 C12 123.9(2) C10 C11 C12 120.9(3) C8 C9 H9 118.9 C8 C9 C10 122.2(3) C10 C9 H9 118.9 C22 C21 H21 119.8 C20 C21 C22 120.4(2) C20 C21 H21 119.8 C33 C34 H34A 109.5 C33 C34 H34B 109.5 C33 C34 H34C 109.5 H34A C34 H34B 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C15 C17 H17A 109.5 C15 C17 H17B 109.5 C15 C17 H17C 109.5 H17A C17 H17B 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C15 C16 H16A 109.5 C15 C16 H16B 109.5 C15 C16 H16C 109.5 H16A C16 H16B 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C11 C10 H10 119.7 C9 C10 C11 120.5(3) C9 C10 H10 119.7 C19 C20 H20 119.8 C21 C20 C19 120.3(2) C21 C20 H20 119.8 C30 C31 H31A 109.5 C30 C31 H31B 109.5 C30 C31 H31C 109.5 H31A C31 H31B 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C11 C12 H12 108.0 C11 C12 C14 107.5(3) C11 C12 C13 113.4(3) C14 C12 H12 108.0 C13 C12 H12 108.0 C13 C12 C14 111.9(3) C30 C32 H32A 109.5 C30 C32 H32B 109.5 C30 C32 H32C 109.5 H32A C32 H32B 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C33 C35 H35A 109.5 C33 C35 H35B 109.5 C33 C35 H35C 109.5 H35A C35 H35B 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C12 C14 H14A 109.5 C12 C14 H14B 109.5 C12 C14 H14C 109.5 H14A C14 H14B 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C12 C13 H13A 109.5 C12 C13 H13B 109.5 C12 C13 H13C 109.5 H13A C13 H13B 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 H1A O1 H1B 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N3 C4 1.402(2) N3 C24 1.462(2) N3 C2 1.348(2) N1 C5 1.376(3) N1 C2 1.344(2) N1 C6 1.460(3) C29 C24 1.394(3) C29 C30 1.516(4) C29 C28 1.401(3) C4 C5 1.356(3) C4 C36 1.472(3) C5 H5 0.9300 C18 C2 1.471(3) C18 C23 1.391(3) C18 C19 1.389(3) C24 C25 1.397(3) C25 C33 1.505(3) C25 C26 1.402(3) C6 C7 1.403(3) C6 C11 1.382(3) C15 H15 0.9800 C15 C7 1.512(4) C15 C17 1.535(4) C15 C16 1.531(4) C36 C37 1.386(3) C36 C41 1.387(3) C38 H38 0.9300 C38 C37 1.390(3) C38 C39 1.367(4) C7 C8 1.380(4) C22 H22 0.9300 C22 C23 1.376(3) C22 C21 1.370(4) C23 H23 0.9300 C19 H19 0.9300 C19 C20 1.382(4) C30 H30 0.9800 C30 C31 1.522(4) C30 C32 1.533(4) C37 H37 0.9300 C33 H33 0.9800 C33 C34 1.528(4) C33 C35 1.534(4) C28 H28 0.9300 C28 C27 1.371(4) C41 H41 0.9300 C41 C40 1.386(3) C27 H27 0.9300 C27 C26 1.364(4) C40 H40 0.9300 C40 C39 1.367(4) C8 H8 0.9300 C8 C9 1.354(5) C26 H26 0.9300 C39 H39 0.9300 C11 C10 1.412(4) C11 C12 1.500(4) C9 H9 0.9300 C9 C10 1.373(5) C21 H21 0.9300 C21 C20 1.366(4) C34 H34A 0.9600 C34 H34B 0.9600 C34 H34C 0.9600 C17 H17A 0.9600 C17 H17B 0.9600 C17 H17C 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 C10 H10 0.9300 C20 H20 0.9300 C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 C12 H12 0.9800 C12 C14 1.565(5) C12 C13 1.519(5) C32 H32A 0.9600 C32 H32B 0.9600 C32 H32C 0.9600 C35 H35A 0.9600 C35 H35B 0.9600 C35 H35C 0.9600 C14 H14A 0.9600 C14 H14B 0.9600 C14 H14C 0.9600 C13 H13A 0.9600 C13 H13B 0.9600 C13 H13C 0.9600 O1 H1A 0.8496 O1 H1B 0.8499 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 N3 C4 C5 N1 0.8(2) N3 C4 C36 C37 -21.8(3) N3 C4 C36 C41 160.55(19) N3 C24 C25 C33 -8.5(3) N3 C24 C25 C26 174.35(17) N1 C6 C7 C15 6.2(3) N1 C6 C7 C8 -175.0(2) N1 C6 C11 C10 175.5(2) N1 C6 C11 C12 -7.9(4) C29 C24 C25 C33 174.2(2) C29 C24 C25 C26 -2.9(3) C29 C28 C27 C26 -1.7(4) C4 N3 C24 C29 -79.0(2) C4 N3 C24 C25 103.6(2) C4 N3 C2 N1 0.7(2) C4 N3 C2 C18 -177.48(19) C4 C36 C37 C38 -179.6(2) C4 C36 C41 C40 179.0(2) C5 N1 C2 N3 -0.1(2) C5 N1 C2 C18 178.06(18) C5 N1 C6 C7 -84.2(3) C5 N1 C6 C11 96.8(2) C5 C4 C36 C37 158.0(2) C5 C4 C36 C41 -19.6(3) C18 C19 C20 C21 0.5(4) C24 N3 C4 C5 174.90(18) C24 N3 C4 C36 -5.2(3) C24 N3 C2 N1 -175.46(16) C24 N3 C2 C18 6.4(3) C24 C29 C30 C31 109.4(3) C24 C29 C30 C32 -126.8(3) C24 C29 C28 C27 0.5(3) C24 C25 C33 C34 -120.2(2) C24 C25 C33 C35 117.4(2) C24 C25 C26 C27 1.6(3) C2 N3 C4 C5 -0.9(2) C2 N3 C4 C36 178.93(17) C2 N3 C24 C29 96.3(2) C2 N3 C24 C25 -81.1(2) C2 N1 C5 C4 -0.5(2) C2 N1 C6 C7 100.1(2) C2 N1 C6 C11 -78.8(3) C2 C18 C23 C22 178.0(2) C2 C18 C19 C20 -178.5(2) C6 N1 C5 C4 -176.66(18) C6 N1 C2 N3 176.12(17) C6 N1 C2 C18 -5.7(3) C6 C7 C8 C9 -0.9(4) C6 C11 C10 C9 -0.1(5) C6 C11 C12 C14 -113.1(3) C6 C11 C12 C13 122.6(3) C15 C7 C8 C9 177.9(3) C36 C4 C5 N1 -179.03(18) C36 C41 C40 C39 0.4(4) C7 C6 C11 C10 -3.3(4) C7 C6 C11 C12 173.3(3) C7 C8 C9 C10 -2.3(5) C22 C21 C20 C19 -1.5(4) C23 C18 C2 N3 130.9(2) C23 C18 C2 N1 -46.9(3) C23 C18 C19 C20 1.0(3) C23 C22 C21 C20 1.1(4) C19 C18 C2 N3 -49.7(3) C19 C18 C2 N1 132.5(2) C19 C18 C23 C22 -1.4(3) C30 C29 C24 N3 6.4(3) C30 C29 C24 C25 -176.4(2) C30 C29 C28 C27 178.8(2) C37 C36 C41 C40 1.3(3) C37 C38 C39 C40 0.6(4) C33 C25 C26 C27 -175.6(2) C28 C29 C24 N3 -175.39(18) C28 C29 C24 C25 1.9(3) C28 C29 C30 C31 -68.8(3) C28 C29 C30 C32 55.0(3) C28 C27 C26 C25 0.6(4) C41 C36 C37 C38 -2.0(3) C41 C40 C39 C38 -1.3(4) C8 C9 C10 C11 2.9(6) C26 C25 C33 C34 56.8(3) C26 C25 C33 C35 -65.6(3) C39 C38 C37 C36 1.1(4) C11 C6 C7 C15 -175.0(2) C11 C6 C7 C8 3.9(4) C21 C22 C23 C18 0.4(4) C17 C15 C7 C6 -142.9(2) C17 C15 C7 C8 38.3(3) C16 C15 C7 C6 93.5(3) C16 C15 C7 C8 -85.3(3) C10 C11 C12 C14 63.3(4) C10 C11 C12 C13 -61.0(4) C12 C11 C10 C9 -176.8(3)