#------------------------------------------------------------------------------ #$Date: 2019-11-17 08:52:39 +0200 (Sun, 17 Nov 2019) $ #$Revision: 228957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229916.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_7229916 loop_ _publ_author_name 'Alimi, Lukman O.' 'Lama, Prem' 'Smith, Vincent J.' 'Barbour, Leonard J.' _publ_section_title ; Large volumetric thermal expansion of a novel organic cocrystal over a wide temperature range ; _journal_issue 5 _journal_name_full CrystEngComm _journal_page_first 631 _journal_paper_doi 10.1039/C7CE01848G _journal_volume 20 _journal_year 2018 _chemical_formula_sum 'C25 H26 N6' _chemical_formula_weight 410.52 _chemical_name_common ABN.2DMABN _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2017-06-09 deposited with the CCDC. 2018-01-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.2720(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.7770(3) _cell_length_b 25.3964(10) _cell_length_c 19.1058(7) _cell_measurement_reflns_used 9890 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 28.07 _cell_measurement_theta_min 2.30 _cell_volume 4597.6(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 200(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _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 0.0768 _diffrn_reflns_av_unetI/netI 0.0375 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 147347 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.320 _diffrn_reflns_theta_min 1.361 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_T_max 0.9919 _exptl_absorpt_correction_T_min 0.9762 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.186 _exptl_crystal_description Flat _exptl_crystal_F_000 1744 _exptl_crystal_size_max 0.330 _exptl_crystal_size_mid 0.237 _exptl_crystal_size_min 0.111 _refine_diff_density_max 0.206 _refine_diff_density_min -0.215 _refine_diff_density_rms 0.046 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 567 _refine_ls_number_reflns 11422 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.1337 _refine_ls_R_factor_gt 0.0613 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+2.9296P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1490 _refine_ls_wR_factor_ref 0.2041 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6058 _reflns_number_total 11422 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce01848g3.cif _cod_data_source_block 200K _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 7229912--7229922.cif. ; _cod_database_code 7229916 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.976 _shelx_estimated_absorpt_t_max 0.992 _shelx_res_file ; TITL C:\Users\lukman\Desktop\200K\200K_a.res in P2(1)/n C:\Users\lukman\Desktop\200K\200K_a.res created by SHELXL-2016/6 at 13:27:18 on 03-Mar-2017 CELL 0.71073 9.7770 25.3964 19.1058 90.000 104.272 90.000 ZERR 8.0000 0.0003 0.0010 0.0007 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N UNIT 200 208 48 BOND $H CONF OMIT -1 12 2 OMIT 0 21 7 OMIT 1 4 6 OMIT -2 14 2 ACTA 50 FMAP 2 1 53 PLAN 10 0 0 LIST 6 1 SIZE 0.33 0.237 0.111 TEMP -73 L.S. 10 WGHT 0.063300 2.929600 FVAR 0.39345 N1 3 0.740784 0.954008 0.510824 11.00000 0.05618 0.06159 = 0.04558 0.00016 0.01571 -0.01144 N2 3 0.079487 0.872358 0.502491 11.00000 0.05207 0.08078 = 0.05971 0.00127 0.00978 -0.00585 N3 3 -0.027082 0.747653 0.510851 11.00000 0.03549 0.08436 = 0.06780 -0.00347 0.01595 0.00134 AFIX 93 H3D 2 0.015051 0.717562 0.506948 11.00000 -1.20000 H3E 2 0.020294 0.777367 0.513770 11.00000 -1.20000 AFIX 0 N4 3 -0.714266 0.750126 0.513743 11.00000 0.04268 0.09248 = 0.09544 -0.00954 0.02502 -0.00305 N5 3 0.738004 0.547888 0.497363 11.00000 0.05116 0.05849 = 0.04162 0.00315 0.00720 0.00940 N6 3 0.078823 0.625724 0.499918 11.00000 0.06061 0.07131 = 0.09835 0.00370 0.03225 0.00553 N7 3 0.011571 0.705450 0.760635 11.00000 0.06043 0.05821 = 0.04104 0.00267 0.00993 0.01240 N8 3 0.669082 0.627059 0.756524 11.00000 0.05819 0.07888 = 0.09577 0.00291 0.01506 0.00432 N9 3 0.778104 0.505823 0.745867 11.00000 0.03672 0.08867 = 0.06638 0.00867 0.01821 0.00244 AFIX 93 H9E 2 0.735415 0.536089 0.747878 11.00000 -1.20000 H9D 2 0.730807 0.476152 0.743872 11.00000 -1.20000 AFIX 0 N10 3 1.468209 0.501978 0.748341 11.00000 0.03950 0.09291 = 0.08631 0.00165 0.01739 0.00039 N11 3 0.011708 0.300284 0.737959 11.00000 0.04841 0.05648 = 0.04851 0.00410 0.01313 -0.00760 N12 3 0.677212 0.380390 0.753364 11.00000 0.05336 0.07077 = 0.06829 0.00558 0.01657 -0.00284 C1 1 0.606387 0.938967 0.508691 11.00000 0.05212 0.03076 = 0.04200 0.00123 0.01332 -0.00087 C2 1 0.558420 0.934089 0.572285 11.00000 0.05362 0.03948 = 0.03642 -0.00262 0.00920 -0.00302 AFIX 43 H2 2 0.620293 0.942440 0.617609 11.00000 -1.20000 AFIX 0 C3 1 0.423273 0.917405 0.569550 11.00000 0.05258 0.04205 = 0.03944 0.00001 0.01392 0.00095 AFIX 43 H3 2 0.393149 0.914494 0.613018 11.00000 -1.20000 AFIX 0 C4 1 0.329779 0.904694 0.503867 11.00000 0.04636 0.03885 = 0.04602 0.00097 0.00890 0.00149 C5 1 0.374885 0.910101 0.440568 11.00000 0.05573 0.04506 = 0.03835 -0.00172 0.00651 0.00071 AFIX 43 H5 2 0.311916 0.902068 0.395434 11.00000 -1.20000 AFIX 0 C6 1 0.509542 0.926938 0.442613 11.00000 0.06180 0.04244 = 0.03868 -0.00007 0.01422 0.00079 AFIX 43 H6 2 0.537924 0.930541 0.398746 11.00000 -1.20000 AFIX 0 C7 1 0.190452 0.886758 0.502686 11.00000 0.05034 0.05218 = 0.04455 0.00019 0.00663 0.00165 C8 1 0.787988 0.960070 0.445050 11.00000 0.06532 0.06745 = 0.06170 -0.00016 0.02905 -0.00417 AFIX 137 H8A 2 0.778783 0.926387 0.419281 11.00000 -1.50000 H8B 2 0.887015 0.971202 0.457146 11.00000 -1.50000 H8C 2 0.730076 0.986718 0.414262 11.00000 -1.50000 AFIX 0 C9 1 0.841720 0.965112 0.578694 11.00000 0.05317 0.07464 = 0.05975 0.00157 0.00998 -0.00974 AFIX 137 H9A 2 0.811430 0.996370 0.600930 11.00000 -1.50000 H9B 2 0.934810 0.971537 0.569781 11.00000 -1.50000 H9C 2 0.847117 0.934933 0.611227 11.00000 -1.50000 AFIX 0 C10 1 -0.165528 0.748235 0.512372 11.00000 0.03257 0.05622 = 0.03270 0.00010 0.00841 0.00050 C11 1 -0.234150 0.795804 0.519261 11.00000 0.04354 0.04123 = 0.04154 -0.00049 0.01062 -0.00967 AFIX 43 H11 2 -0.183467 0.828008 0.522793 11.00000 -1.20000 AFIX 0 C12 1 -0.373853 0.796295 0.520950 11.00000 0.04408 0.03476 = 0.04315 -0.00063 0.01192 0.00276 AFIX 43 H12 2 -0.418781 0.828755 0.525968 11.00000 -1.20000 AFIX 0 C13 1 -0.450101 0.749369 0.515335 11.00000 0.03539 0.04112 = 0.03699 -0.00068 0.01243 -0.00141 C14 1 -0.382100 0.702033 0.509214 11.00000 0.04386 0.03421 = 0.04282 -0.00215 0.01216 -0.00441 AFIX 43 H14 2 -0.432831 0.669857 0.505988 11.00000 -1.20000 AFIX 0 C15 1 -0.242386 0.701453 0.507800 11.00000 0.04392 0.04209 = 0.04257 -0.00151 0.01092 0.00881 AFIX 43 H15 2 -0.197435 0.668841 0.503662 11.00000 -1.20000 AFIX 0 C16 1 -0.596702 0.750052 0.514475 11.00000 0.03962 0.05299 = 0.05351 -0.00389 0.01465 -0.00117 C17 1 0.602694 0.560426 0.497685 11.00000 0.05087 0.02885 = 0.04012 0.00185 0.00973 0.00125 C18 1 0.499440 0.569551 0.432538 11.00000 0.05231 0.03861 = 0.03817 0.00144 0.01036 0.00004 AFIX 43 H18 2 0.522837 0.564624 0.387585 11.00000 -1.20000 AFIX 0 C19 1 0.365722 0.585463 0.433657 11.00000 0.05135 0.04235 = 0.04303 0.00255 0.00671 -0.00207 AFIX 43 H19 2 0.298371 0.592036 0.389378 11.00000 -1.20000 AFIX 0 C20 1 0.327101 0.592137 0.498662 11.00000 0.05242 0.03665 = 0.05472 0.00120 0.01712 -0.00156 C21 1 0.426347 0.580817 0.563038 11.00000 0.06451 0.03804 = 0.04396 -0.00086 0.01795 0.00055 AFIX 43 H21 2 0.400541 0.583702 0.607677 11.00000 -1.20000 AFIX 0 C22 1 0.560536 0.565595 0.562571 11.00000 0.06210 0.03746 = 0.03972 0.00072 0.00841 0.00237 AFIX 43 H22 2 0.626547 0.558373 0.607072 11.00000 -1.20000 AFIX 0 C23 1 0.189071 0.610564 0.499689 11.00000 0.05705 0.05086 = 0.06445 0.00110 0.02053 -0.00254 C24 1 0.844520 0.540779 0.564875 11.00000 0.05747 0.07601 = 0.05246 0.00905 0.00275 0.00624 AFIX 137 H24A 2 0.847733 0.572153 0.595100 11.00000 -1.50000 H24B 2 0.936923 0.535433 0.554611 11.00000 -1.50000 H24C 2 0.820622 0.509964 0.590368 11.00000 -1.50000 AFIX 0 C25 1 0.781866 0.538779 0.431329 11.00000 0.05693 0.05965 = 0.05166 0.00670 0.01776 0.00894 AFIX 137 H25A 2 0.725594 0.510171 0.404078 11.00000 -1.50000 H25B 2 0.881944 0.529059 0.443123 11.00000 -1.50000 H25C 2 0.767752 0.570942 0.402085 11.00000 -1.50000 AFIX 0 C26 1 0.145738 0.692221 0.759856 11.00000 0.05534 0.03123 = 0.03540 -0.00142 0.00474 0.00270 C27 1 0.248308 0.681087 0.824119 11.00000 0.06544 0.04031 = 0.03786 -0.00094 0.00729 -0.00036 AFIX 43 H27 2 0.224521 0.684655 0.869189 11.00000 -1.20000 AFIX 0 C28 1 0.381631 0.665221 0.822907 11.00000 0.05684 0.04416 = 0.04323 0.00109 -0.00167 -0.00166 AFIX 43 H28 2 0.448382 0.657642 0.867035 11.00000 -1.20000 AFIX 0 C29 1 0.420635 0.660055 0.758001 11.00000 0.05265 0.03816 = 0.05557 -0.00178 0.00860 -0.00153 C30 1 0.322339 0.673052 0.694006 11.00000 0.06242 0.03795 = 0.04390 0.00037 0.01138 0.00151 AFIX 43 H30 2 0.348787 0.671125 0.649449 11.00000 -1.20000 AFIX 0 C31 1 0.188099 0.688569 0.694427 11.00000 0.06160 0.03796 = 0.03849 -0.00025 0.00399 0.00413 AFIX 43 H31 2 0.122769 0.696969 0.650157 11.00000 -1.20000 AFIX 0 C32 1 0.558650 0.641974 0.756750 11.00000 0.05559 0.05341 = 0.06716 0.00131 0.00878 -0.00348 C33 1 -0.095621 0.713775 0.693975 11.00000 0.05915 0.07300 = 0.05475 0.00734 0.00397 0.01157 AFIX 137 H33A 2 -0.074968 0.746269 0.670882 11.00000 -1.50000 H33B 2 -0.188351 0.716720 0.704655 11.00000 -1.50000 H33C 2 -0.095914 0.683954 0.661384 11.00000 -1.50000 AFIX 0 C34 1 -0.029224 0.713056 0.828082 11.00000 0.07329 0.07194 = 0.05357 0.00298 0.02420 0.00768 AFIX 137 H34A 2 -0.129329 0.722602 0.817758 11.00000 -1.50000 H34B 2 0.027689 0.741329 0.855802 11.00000 -1.50000 H34C 2 -0.013552 0.680367 0.856184 11.00000 -1.50000 AFIX 0 C35 1 0.917446 0.504901 0.745842 11.00000 0.03311 0.05813 = 0.03142 0.00318 0.00872 0.00238 C36 1 0.987074 0.457268 0.741396 11.00000 0.04443 0.04204 = 0.04317 0.00364 0.01197 -0.00747 AFIX 43 H36 2 0.936453 0.425053 0.737910 11.00000 -1.20000 AFIX 0 C37 1 1.127715 0.456714 0.742032 11.00000 0.04360 0.03491 = 0.04276 0.00154 0.01253 0.00420 AFIX 43 H37 2 1.173844 0.424069 0.739724 11.00000 -1.20000 AFIX 0 C38 1 1.203410 0.503413 0.746015 11.00000 0.03314 0.04113 = 0.03610 -0.00030 0.01011 0.00015 C39 1 1.134195 0.551050 0.749329 11.00000 0.04277 0.03738 = 0.04487 -0.00293 0.01035 -0.00438 AFIX 43 H39 2 1.184778 0.583216 0.751837 11.00000 -1.20000 AFIX 0 C40 1 0.993558 0.551850 0.748998 11.00000 0.04398 0.04126 = 0.04516 -0.00114 0.01165 0.00944 AFIX 43 H40 2 0.947572 0.584577 0.750930 11.00000 -1.20000 AFIX 0 C41 1 1.350561 0.502760 0.747949 11.00000 0.03816 0.05501 = 0.05093 -0.00150 0.01064 -0.00034 C42 1 0.148228 0.313974 0.742058 11.00000 0.04649 0.03022 = 0.04470 0.00148 0.01427 0.00098 C43 1 0.197566 0.320673 0.679078 11.00000 0.05409 0.04083 = 0.03742 -0.00011 0.00952 -0.00357 AFIX 43 H43 2 0.135786 0.313965 0.633150 11.00000 -1.20000 AFIX 0 C44 1 0.333128 0.336694 0.683211 11.00000 0.05607 0.03866 = 0.04141 0.00029 0.01784 -0.00090 AFIX 43 H44 2 0.363898 0.340668 0.640065 11.00000 -1.20000 AFIX 0 C45 1 0.426692 0.347267 0.749441 11.00000 0.04572 0.03749 = 0.04420 0.00127 0.01343 0.00162 C46 1 0.380408 0.339682 0.812558 11.00000 0.04993 0.04345 = 0.03939 -0.00003 0.00961 0.00063 AFIX 43 H46 2 0.443373 0.345998 0.858274 11.00000 -1.20000 AFIX 0 C47 1 0.245219 0.323242 0.809064 11.00000 0.05400 0.04016 = 0.03982 0.00141 0.01571 0.00007 AFIX 43 H47 2 0.216311 0.317994 0.852515 11.00000 -1.20000 AFIX 0 C48 1 0.565994 0.365583 0.752220 11.00000 0.04927 0.04965 = 0.04787 0.00148 0.01324 0.00230 C49 1 -0.038321 0.291882 0.802534 11.00000 0.05394 0.06383 = 0.06295 0.00344 0.02442 -0.00395 AFIX 137 H49A 2 0.013229 0.262432 0.830131 11.00000 -1.50000 H49B 2 -0.139395 0.283728 0.788844 11.00000 -1.50000 H49C 2 -0.022592 0.323809 0.832249 11.00000 -1.50000 AFIX 0 C50 1 -0.088290 0.291855 0.668796 11.00000 0.05144 0.07456 = 0.06258 0.00636 0.00591 -0.00638 AFIX 137 H50A 2 -0.085925 0.322021 0.637129 11.00000 -1.50000 H50B 2 -0.183491 0.288080 0.676194 11.00000 -1.50000 H50C 2 -0.062904 0.259780 0.646413 11.00000 -1.50000 AFIX 0 HKLF 4 REM C:\Users\lukman\Desktop\200K\200K_a.res in P2(1)/n REM R1 = 0.0613 for 6058 Fo > 4sig(Fo) and 0.1337 for all 11422 data REM 567 parameters refined using 0 restraints END WGHT 0.0638 2.9127 REM Highest difference peak 0.206, deepest hole -0.215, 1-sigma level 0.046 Q1 1 0.8357 0.4966 0.4375 11.00000 0.05 0.21 Q2 1 -0.1719 0.3211 0.7829 11.00000 0.05 0.17 Q3 1 -0.8320 0.7782 0.5004 11.00000 0.05 0.17 Q4 1 0.8998 0.9389 0.4587 11.00000 0.05 0.17 Q5 1 1.2723 0.4979 0.7585 11.00000 0.05 0.17 Q6 1 0.6079 0.5417 0.7553 11.00000 0.05 0.17 Q7 1 -0.0986 0.7616 0.8234 11.00000 0.05 0.17 Q8 1 0.8485 1.0097 0.4491 11.00000 0.05 0.16 Q9 1 -0.1822 0.6913 0.6942 11.00000 0.05 0.15 Q10 1 0.2199 0.9415 0.5607 11.00000 0.05 0.15 ; _shelx_res_checksum 46672 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp N1 N 0.7408(2) 0.95401(9) 0.51082(11) 0.0539(5) Uani 1 1 d . . N2 N 0.0795(2) 0.87236(10) 0.50249(12) 0.0649(6) Uani 1 1 d . . N3 N -0.0271(2) 0.74765(10) 0.51085(12) 0.0620(6) Uani 1 1 d . . H3D H 0.015051 0.717562 0.506948 0.074 Uiso 1 1 calc R U H3E H 0.020294 0.777367 0.513770 0.074 Uiso 1 1 calc R U N4 N -0.7143(2) 0.75013(10) 0.51374(15) 0.0755(7) Uani 1 1 d . . N5 N 0.7380(2) 0.54789(8) 0.49736(10) 0.0512(5) Uani 1 1 d . . N6 N 0.0788(3) 0.62572(10) 0.49992(15) 0.0745(7) Uani 1 1 d . . N7 N 0.0116(2) 0.70545(9) 0.76063(10) 0.0537(5) Uani 1 1 d . . N8 N 0.6691(3) 0.62706(11) 0.75652(15) 0.0783(7) Uani 1 1 d . . N9 N 0.7781(2) 0.50582(10) 0.74587(12) 0.0630(6) Uani 1 1 d . . H9E H 0.735415 0.536089 0.747878 0.076 Uiso 1 1 calc R U H9D H 0.730807 0.476152 0.743872 0.076 Uiso 1 1 calc R U N10 N 1.4682(2) 0.50198(10) 0.74834(14) 0.0726(7) Uani 1 1 d . . N11 N 0.0117(2) 0.30028(8) 0.73796(11) 0.0509(5) Uani 1 1 d . . N12 N 0.6772(2) 0.38039(9) 0.75336(13) 0.0639(6) Uani 1 1 d . . C1 C 0.6064(2) 0.93897(8) 0.50869(12) 0.0413(5) Uani 1 1 d . . C2 C 0.5584(2) 0.93409(9) 0.57229(12) 0.0435(5) Uani 1 1 d . . H2 H 0.620293 0.942440 0.617609 0.052 Uiso 1 1 calc R U C3 C 0.4233(2) 0.91740(9) 0.56955(12) 0.0442(5) Uani 1 1 d . . H3 H 0.393149 0.914494 0.613018 0.053 Uiso 1 1 calc R U C4 C 0.3298(2) 0.90469(9) 0.50387(12) 0.0442(5) Uani 1 1 d . . C5 C 0.3749(3) 0.91010(9) 0.44057(12) 0.0473(5) Uani 1 1 d . . H5 H 0.311916 0.902068 0.395434 0.057 Uiso 1 1 calc R U C6 C 0.5095(3) 0.92694(9) 0.44261(12) 0.0473(6) Uani 1 1 d . . H6 H 0.537924 0.930541 0.398746 0.057 Uiso 1 1 calc R U C7 C 0.1905(3) 0.88676(10) 0.50269(12) 0.0499(6) Uani 1 1 d . . C8 C 0.7880(3) 0.96007(11) 0.44505(14) 0.0625(7) Uani 1 1 d . . H8A H 0.778783 0.926387 0.419281 0.094 Uiso 1 1 calc R U H8B H 0.887015 0.971202 0.457146 0.094 Uiso 1 1 calc R U H8C H 0.730076 0.986718 0.414262 0.094 Uiso 1 1 calc R U C9 C 0.8417(3) 0.96511(12) 0.57869(14) 0.0632(7) Uani 1 1 d . . H9A H 0.811430 0.996370 0.600930 0.095 Uiso 1 1 calc R U H9B H 0.934810 0.971537 0.569781 0.095 Uiso 1 1 calc R U H9C H 0.847117 0.934933 0.611227 0.095 Uiso 1 1 calc R U C10 C -0.1655(2) 0.74824(9) 0.51237(11) 0.0404(5) Uani 1 1 d . . C11 C -0.2341(2) 0.79580(9) 0.51926(11) 0.0421(5) Uani 1 1 d . . H11 H -0.183467 0.828008 0.522793 0.050 Uiso 1 1 calc R U C12 C -0.3739(2) 0.79629(8) 0.52095(11) 0.0405(5) Uani 1 1 d . . H12 H -0.418781 0.828755 0.525968 0.049 Uiso 1 1 calc R U C13 C -0.4501(2) 0.74937(8) 0.51533(11) 0.0372(5) Uani 1 1 d . . C14 C -0.3821(2) 0.70203(8) 0.50921(11) 0.0400(5) Uani 1 1 d . . H14 H -0.432831 0.669857 0.505988 0.048 Uiso 1 1 calc R U C15 C -0.2424(2) 0.70145(9) 0.50780(11) 0.0428(5) Uani 1 1 d . . H15 H -0.197435 0.668841 0.503662 0.051 Uiso 1 1 calc R U C16 C -0.5967(2) 0.75005(9) 0.51448(13) 0.0482(6) Uani 1 1 d . . C17 C 0.6027(2) 0.56043(8) 0.49769(11) 0.0402(5) Uani 1 1 d . . C18 C 0.4994(2) 0.56955(8) 0.43254(12) 0.0432(5) Uani 1 1 d . . H18 H 0.522837 0.564624 0.387585 0.052 Uiso 1 1 calc R U C19 C 0.3657(2) 0.58546(9) 0.43366(12) 0.0464(5) Uani 1 1 d . . H19 H 0.298371 0.592036 0.389378 0.056 Uiso 1 1 calc R U C20 C 0.3271(3) 0.59214(9) 0.49866(13) 0.0472(6) Uani 1 1 d . . C21 C 0.4263(3) 0.58082(9) 0.56304(13) 0.0480(6) Uani 1 1 d . . H21 H 0.400541 0.583702 0.607677 0.058 Uiso 1 1 calc R U C22 C 0.5605(3) 0.56559(9) 0.56257(12) 0.0471(6) Uani 1 1 d . . H22 H 0.626547 0.558373 0.607072 0.057 Uiso 1 1 calc R U C23 C 0.1891(3) 0.61056(11) 0.49969(14) 0.0565(6) Uani 1 1 d . . C24 C 0.8445(3) 0.54078(12) 0.56487(14) 0.0639(7) Uani 1 1 d . . H24A H 0.847733 0.572153 0.595100 0.096 Uiso 1 1 calc R U H24B H 0.936923 0.535433 0.554611 0.096 Uiso 1 1 calc R U H24C H 0.820622 0.509964 0.590368 0.096 Uiso 1 1 calc R U C25 C 0.7819(3) 0.53878(11) 0.43133(13) 0.0553(6) Uani 1 1 d . . H25A H 0.725594 0.510171 0.404078 0.083 Uiso 1 1 calc R U H25B H 0.881944 0.529059 0.443123 0.083 Uiso 1 1 calc R U H25C H 0.767752 0.570942 0.402085 0.083 Uiso 1 1 calc R U C26 C 0.1457(2) 0.69222(8) 0.75986(11) 0.0418(5) Uani 1 1 d . . C27 C 0.2483(3) 0.68109(9) 0.82412(12) 0.0488(6) Uani 1 1 d . . H27 H 0.224521 0.684655 0.869189 0.059 Uiso 1 1 calc R U C28 C 0.3816(3) 0.66522(9) 0.82291(13) 0.0505(6) Uani 1 1 d . . H28 H 0.448382 0.657642 0.867035 0.061 Uiso 1 1 calc R U C29 C 0.4206(3) 0.66006(9) 0.75800(13) 0.0496(6) Uani 1 1 d . . C30 C 0.3223(3) 0.67305(9) 0.69401(13) 0.0484(6) Uani 1 1 d . . H30 H 0.348787 0.671125 0.649449 0.058 Uiso 1 1 calc R U C31 C 0.1881(3) 0.68857(9) 0.69443(12) 0.0475(6) Uani 1 1 d . . H31 H 0.122769 0.696969 0.650157 0.057 Uiso 1 1 calc R U C32 C 0.5587(3) 0.64197(11) 0.75675(15) 0.0598(7) Uani 1 1 d . . C33 C -0.0956(3) 0.71377(12) 0.69398(14) 0.0641(7) Uani 1 1 d . . H33A H -0.074968 0.746269 0.670882 0.096 Uiso 1 1 calc R U H33B H -0.188351 0.716720 0.704655 0.096 Uiso 1 1 calc R U H33C H -0.095914 0.683954 0.661384 0.096 Uiso 1 1 calc R U C34 C -0.0292(3) 0.71306(12) 0.82808(14) 0.0648(7) Uani 1 1 d . . H34A H -0.129329 0.722602 0.817758 0.097 Uiso 1 1 calc R U H34B H 0.027689 0.741329 0.855802 0.097 Uiso 1 1 calc R U H34C H -0.013552 0.680367 0.856184 0.097 Uiso 1 1 calc R U C35 C 0.9174(2) 0.50490(9) 0.74584(11) 0.0408(5) Uani 1 1 d . . C36 C 0.9871(2) 0.45727(9) 0.74140(12) 0.0430(5) Uani 1 1 d . . H36 H 0.936453 0.425053 0.737910 0.052 Uiso 1 1 calc R U C37 C 1.1277(2) 0.45671(8) 0.74203(11) 0.0401(5) Uani 1 1 d . . H37 H 1.173844 0.424069 0.739724 0.048 Uiso 1 1 calc R U C38 C 1.2034(2) 0.50341(8) 0.74602(11) 0.0365(5) Uani 1 1 d . . C39 C 1.1342(2) 0.55105(9) 0.74933(12) 0.0418(5) Uani 1 1 d . . H39 H 1.184778 0.583216 0.751837 0.050 Uiso 1 1 calc R U C40 C 0.9936(2) 0.55185(9) 0.74900(12) 0.0434(5) Uani 1 1 d . . H40 H 0.947572 0.584577 0.750930 0.052 Uiso 1 1 calc R U C41 C 1.3506(2) 0.50276(10) 0.74795(13) 0.0481(6) Uani 1 1 d . . C42 C 0.1482(2) 0.31397(8) 0.74206(12) 0.0399(5) Uani 1 1 d . . C43 C 0.1976(2) 0.32067(9) 0.67908(12) 0.0444(5) Uani 1 1 d . . H43 H 0.135786 0.313965 0.633150 0.053 Uiso 1 1 calc R U C44 C 0.3331(2) 0.33669(9) 0.68321(12) 0.0444(5) Uani 1 1 d . . H44 H 0.363898 0.340668 0.640065 0.053 Uiso 1 1 calc R U C45 C 0.4267(2) 0.34727(9) 0.74944(12) 0.0421(5) Uani 1 1 d . . C46 C 0.3804(2) 0.33968(9) 0.81256(12) 0.0445(5) Uani 1 1 d . . H46 H 0.443373 0.345998 0.858274 0.053 Uiso 1 1 calc R U C47 C 0.2452(2) 0.32324(9) 0.80906(12) 0.0439(5) Uani 1 1 d . . H47 H 0.216311 0.317994 0.852515 0.053 Uiso 1 1 calc R U C48 C 0.5660(3) 0.36558(10) 0.75222(13) 0.0487(6) Uani 1 1 d . . C49 C -0.0383(3) 0.29188(11) 0.80253(14) 0.0585(7) Uani 1 1 d . . H49A H 0.013229 0.262432 0.830131 0.088 Uiso 1 1 calc R U H49B H -0.139395 0.283728 0.788844 0.088 Uiso 1 1 calc R U H49C H -0.022592 0.323809 0.832249 0.088 Uiso 1 1 calc R U C50 C -0.0883(3) 0.29186(12) 0.66880(15) 0.0643(7) Uani 1 1 d . . H50A H -0.085925 0.322021 0.637129 0.096 Uiso 1 1 calc R U H50B H -0.183491 0.288080 0.676194 0.096 Uiso 1 1 calc R U H50C H -0.062904 0.259780 0.646413 0.096 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 N1 0.0562(13) 0.0616(14) 0.0456(11) 0.0002(10) 0.0157(9) -0.0114(10) N2 0.0521(14) 0.0808(17) 0.0597(14) 0.0013(12) 0.0098(11) -0.0059(12) N3 0.0355(10) 0.0844(18) 0.0678(14) -0.0035(12) 0.0160(10) 0.0013(10) N4 0.0427(13) 0.092(2) 0.0954(19) -0.0095(15) 0.0250(12) -0.0031(12) N5 0.0512(12) 0.0585(13) 0.0416(11) 0.0031(9) 0.0072(9) 0.0094(10) N6 0.0606(15) 0.0713(17) 0.098(2) 0.0037(14) 0.0322(14) 0.0055(13) N7 0.0604(13) 0.0582(13) 0.0410(11) 0.0027(9) 0.0099(9) 0.0124(10) N8 0.0582(15) 0.0789(18) 0.096(2) 0.0029(15) 0.0151(14) 0.0043(13) N9 0.0367(11) 0.0887(18) 0.0664(14) 0.0087(12) 0.0182(10) 0.0024(11) N10 0.0395(13) 0.093(2) 0.0863(18) 0.0016(14) 0.0174(11) 0.0004(12) N11 0.0484(11) 0.0565(13) 0.0485(11) 0.0041(9) 0.0131(9) -0.0076(9) N12 0.0534(13) 0.0708(16) 0.0683(15) 0.0056(12) 0.0166(11) -0.0028(12) C1 0.0521(13) 0.0308(11) 0.0420(12) 0.0012(9) 0.0133(10) -0.0009(9) C2 0.0536(14) 0.0395(12) 0.0364(11) -0.0026(9) 0.0092(10) -0.0030(10) C3 0.0526(14) 0.0420(13) 0.0394(12) 0.0000(10) 0.0139(10) 0.0009(10) C4 0.0464(13) 0.0389(12) 0.0460(12) 0.0010(10) 0.0089(10) 0.0015(10) C5 0.0557(14) 0.0451(13) 0.0383(12) -0.0017(10) 0.0065(10) 0.0007(11) C6 0.0618(15) 0.0424(13) 0.0387(12) -0.0001(10) 0.0142(11) 0.0008(11) C7 0.0503(15) 0.0522(15) 0.0446(13) 0.0002(11) 0.0066(11) 0.0016(11) C8 0.0653(17) 0.0675(18) 0.0617(16) -0.0002(13) 0.0291(14) -0.0042(14) C9 0.0532(15) 0.0746(19) 0.0597(16) 0.0016(14) 0.0100(12) -0.0097(14) C10 0.0326(11) 0.0562(14) 0.0327(10) 0.0001(9) 0.0084(8) 0.0005(10) C11 0.0435(12) 0.0412(12) 0.0415(12) -0.0005(9) 0.0106(9) -0.0097(10) C12 0.0441(12) 0.0348(11) 0.0432(12) -0.0006(9) 0.0119(9) 0.0028(9) C13 0.0354(11) 0.0411(12) 0.0370(11) -0.0007(9) 0.0124(9) -0.0014(9) C14 0.0439(12) 0.0342(11) 0.0428(12) -0.0021(9) 0.0122(9) -0.0044(9) C15 0.0439(12) 0.0421(13) 0.0426(12) -0.0015(9) 0.0109(9) 0.0088(10) C16 0.0396(13) 0.0530(15) 0.0535(14) -0.0039(11) 0.0146(10) -0.0012(10) C17 0.0509(13) 0.0289(11) 0.0401(11) 0.0018(8) 0.0097(10) 0.0013(9) C18 0.0523(13) 0.0386(12) 0.0382(11) 0.0014(9) 0.0104(10) 0.0000(10) C19 0.0514(14) 0.0423(13) 0.0430(12) 0.0025(10) 0.0067(10) -0.0021(10) C20 0.0524(14) 0.0367(12) 0.0547(14) 0.0012(10) 0.0171(11) -0.0016(10) C21 0.0645(16) 0.0380(12) 0.0440(13) -0.0009(10) 0.0180(11) 0.0006(11) C22 0.0621(15) 0.0375(12) 0.0397(12) 0.0007(9) 0.0084(11) 0.0024(11) C23 0.0570(16) 0.0509(15) 0.0644(16) 0.0011(12) 0.0205(13) -0.0025(12) C24 0.0575(16) 0.0760(19) 0.0525(15) 0.0091(13) 0.0027(12) 0.0062(14) C25 0.0569(15) 0.0596(16) 0.0517(14) 0.0067(12) 0.0178(12) 0.0089(12) C26 0.0553(14) 0.0312(11) 0.0354(11) -0.0014(9) 0.0047(10) 0.0027(10) C27 0.0654(16) 0.0403(13) 0.0379(12) -0.0009(10) 0.0073(11) -0.0004(11) C28 0.0568(15) 0.0442(13) 0.0432(13) 0.0011(10) -0.0017(11) -0.0017(11) C29 0.0526(14) 0.0382(13) 0.0556(14) -0.0018(11) 0.0086(11) -0.0015(10) C30 0.0624(15) 0.0379(12) 0.0439(13) 0.0004(10) 0.0114(11) 0.0015(11) C31 0.0616(15) 0.0380(12) 0.0385(12) -0.0003(9) 0.0040(10) 0.0041(11) C32 0.0556(17) 0.0534(16) 0.0672(17) 0.0013(13) 0.0088(13) -0.0035(13) C33 0.0592(16) 0.0730(19) 0.0547(15) 0.0073(14) 0.0040(12) 0.0116(14) C34 0.0733(18) 0.0719(19) 0.0536(15) 0.0030(14) 0.0242(13) 0.0077(15) C35 0.0331(11) 0.0581(15) 0.0314(10) 0.0032(9) 0.0087(8) 0.0024(10) C36 0.0444(12) 0.0420(13) 0.0432(12) 0.0036(10) 0.0120(10) -0.0075(10) C37 0.0436(12) 0.0349(11) 0.0428(12) 0.0015(9) 0.0125(9) 0.0042(9) C38 0.0331(11) 0.0411(12) 0.0361(11) -0.0003(9) 0.0101(8) 0.0002(9) C39 0.0428(12) 0.0374(12) 0.0449(12) -0.0029(9) 0.0103(9) -0.0044(9) C40 0.0440(12) 0.0413(12) 0.0452(12) -0.0011(10) 0.0116(10) 0.0094(10) C41 0.0382(13) 0.0550(15) 0.0509(14) -0.0015(11) 0.0106(10) -0.0003(10) C42 0.0465(13) 0.0302(11) 0.0447(12) 0.0015(9) 0.0143(10) 0.0010(9) C43 0.0541(14) 0.0408(12) 0.0374(11) -0.0001(9) 0.0095(10) -0.0036(10) C44 0.0561(14) 0.0387(12) 0.0414(12) 0.0003(9) 0.0178(10) -0.0009(10) C45 0.0457(13) 0.0375(12) 0.0442(12) 0.0013(9) 0.0134(10) 0.0016(9) C46 0.0499(13) 0.0434(13) 0.0394(12) 0.0000(10) 0.0096(10) 0.0006(10) C47 0.0540(14) 0.0402(12) 0.0398(12) 0.0014(9) 0.0157(10) 0.0001(10) C48 0.0493(14) 0.0497(14) 0.0479(13) 0.0015(11) 0.0132(11) 0.0023(11) C49 0.0539(15) 0.0638(17) 0.0629(16) 0.0034(13) 0.0244(12) -0.0039(13) C50 0.0514(15) 0.0746(19) 0.0626(17) 0.0064(14) 0.0059(12) -0.0064(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 N1 C8 121.1(2) C1 N1 C9 121.4(2) C8 N1 C9 117.5(2) C10 N3 H3D 120.0 C10 N3 H3E 120.0 H3D N3 H3E 120.0 C17 N5 C25 122.54(19) C17 N5 C24 120.6(2) C25 N5 C24 116.8(2) C26 N7 C33 121.1(2) C26 N7 C34 121.3(2) C33 N7 C34 117.5(2) C35 N9 H9E 120.0 C35 N9 H9D 120.0 H9E N9 H9D 120.0 C42 N11 C49 121.3(2) C42 N11 C50 121.3(2) C49 N11 C50 117.4(2) N1 C1 C2 121.5(2) N1 C1 C6 121.2(2) C2 C1 C6 117.3(2) C3 C2 C1 120.9(2) C3 C2 H2 119.5 C1 C2 H2 119.5 C2 C3 C4 121.0(2) C2 C3 H3 119.5 C4 C3 H3 119.5 C5 C4 C3 118.7(2) C5 C4 C7 121.4(2) C3 C4 C7 119.8(2) C6 C5 C4 120.8(2) C6 C5 H5 119.6 C4 C5 H5 119.6 C5 C6 C1 121.2(2) C5 C6 H6 119.4 C1 C6 H6 119.4 N2 C7 C4 179.3(3) N1 C8 H8A 109.5 N1 C8 H8B 109.5 H8A C8 H8B 109.5 N1 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 N1 C9 H9A 109.5 N1 C9 H9B 109.5 H9A C9 H9B 109.5 N1 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 N3 C10 C15 120.8(2) N3 C10 C11 120.8(2) C15 C10 C11 118.4(2) C12 C11 C10 120.7(2) C12 C11 H11 119.6 C10 C11 H11 119.6 C11 C12 C13 120.4(2) C11 C12 H12 119.8 C13 C12 H12 119.8 C14 C13 C12 119.1(2) C14 C13 C16 120.5(2) C12 C13 C16 120.4(2) C15 C14 C13 120.6(2) C15 C14 H14 119.7 C13 C14 H14 119.7 C14 C15 C10 120.8(2) C14 C15 H15 119.6 C10 C15 H15 119.6 N4 C16 C13 179.4(3) N5 C17 C22 121.5(2) N5 C17 C18 121.2(2) C22 C17 C18 117.4(2) C19 C18 C17 120.7(2) C19 C18 H18 119.7 C17 C18 H18 119.7 C18 C19 C20 121.2(2) C18 C19 H19 119.4 C20 C19 H19 119.4 C19 C20 C21 118.5(2) C19 C20 C23 121.0(2) C21 C20 C23 120.5(2) C22 C21 C20 120.7(2) C22 C21 H21 119.6 C20 C21 H21 119.6 C21 C22 C17 121.4(2) C21 C22 H22 119.3 C17 C22 H22 119.3 N6 C23 C20 179.2(3) N5 C24 H24A 109.5 N5 C24 H24B 109.5 H24A C24 H24B 109.5 N5 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 N5 C25 H25A 109.5 N5 C25 H25B 109.5 H25A C25 H25B 109.5 N5 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 N7 C26 C27 121.5(2) N7 C26 C31 121.4(2) C27 C26 C31 117.2(2) C28 C27 C26 121.3(2) C28 C27 H27 119.3 C26 C27 H27 119.3 C27 C28 C29 120.9(2) C27 C28 H28 119.5 C29 C28 H28 119.5 C28 C29 C30 118.5(2) C28 C29 C32 120.8(2) C30 C29 C32 120.6(2) C31 C30 C29 121.0(2) C31 C30 H30 119.5 C29 C30 H30 119.5 C30 C31 C26 120.9(2) C30 C31 H31 119.6 C26 C31 H31 119.6 N8 C32 C29 179.1(3) N7 C33 H33A 109.5 N7 C33 H33B 109.5 H33A C33 H33B 109.5 N7 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 N7 C34 H34A 109.5 N7 C34 H34B 109.5 H34A C34 H34B 109.5 N7 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 N9 C35 C40 120.4(2) N9 C35 C36 121.0(2) C40 C35 C36 118.51(19) C37 C36 C35 120.6(2) C37 C36 H36 119.7 C35 C36 H36 119.7 C36 C37 C38 120.7(2) C36 C37 H37 119.6 C38 C37 H37 119.6 C37 C38 C39 118.99(19) C37 C38 C41 120.7(2) C39 C38 C41 120.3(2) C40 C39 C38 120.6(2) C40 C39 H39 119.7 C38 C39 H39 119.7 C39 C40 C35 120.6(2) C39 C40 H40 119.7 C35 C40 H40 119.7 N10 C41 C38 178.9(3) N11 C42 C47 121.6(2) N11 C42 C43 121.1(2) C47 C42 C43 117.3(2) C44 C43 C42 121.0(2) C44 C43 H43 119.5 C42 C43 H43 119.5 C43 C44 C45 121.3(2) C43 C44 H44 119.4 C45 C44 H44 119.4 C44 C45 C46 118.4(2) C44 C45 C48 120.2(2) C46 C45 C48 121.3(2) C47 C46 C45 120.8(2) C47 C46 H46 119.6 C45 C46 H46 119.6 C46 C47 C42 121.2(2) C46 C47 H47 119.4 C42 C47 H47 119.4 N12 C48 C45 179.0(3) N11 C49 H49A 109.5 N11 C49 H49B 109.5 H49A C49 H49B 109.5 N11 C49 H49C 109.5 H49A C49 H49C 109.5 H49B C49 H49C 109.5 N11 C50 H50A 109.5 N11 C50 H50B 109.5 H50A C50 H50B 109.5 N11 C50 H50C 109.5 H50A C50 H50C 109.5 H50B C50 H50C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C1 1.359(3) N1 C8 1.450(3) N1 C9 1.451(3) N2 C7 1.144(3) N3 C10 1.361(3) N3 H3D 0.8800 N3 H3E 0.8800 N4 C16 1.146(3) N5 C17 1.362(3) N5 C25 1.448(3) N5 C24 1.456(3) N6 C23 1.146(3) N7 C26 1.358(3) N7 C33 1.452(3) N7 C34 1.453(3) N8 C32 1.145(3) N9 C35 1.363(3) N9 H9E 0.8800 N9 H9D 0.8800 N10 C41 1.149(3) N11 C42 1.363(3) N11 C49 1.451(3) N11 C50 1.453(3) N12 C48 1.146(3) C1 C2 1.412(3) C1 C6 1.412(3) C2 C3 1.376(3) C2 H2 0.9500 C3 C4 1.396(3) C3 H3 0.9500 C4 C5 1.392(3) C4 C7 1.431(3) C5 C6 1.376(3) C5 H5 0.9500 C6 H6 0.9500 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 C15 1.397(3) C10 C11 1.404(3) C11 C12 1.374(3) C11 H11 0.9500 C12 C13 1.396(3) C12 H12 0.9500 C13 C14 1.393(3) C13 C16 1.429(3) C14 C15 1.373(3) C14 H14 0.9500 C15 H15 0.9500 C17 C22 1.406(3) C17 C18 1.415(3) C18 C19 1.374(3) C18 H18 0.9500 C19 C20 1.395(3) C19 H19 0.9500 C20 C21 1.396(3) C20 C23 1.433(4) C21 C22 1.370(3) C21 H21 0.9500 C22 H22 0.9500 C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 C27 1.409(3) C26 C31 1.414(3) C27 C28 1.370(3) C27 H27 0.9500 C28 C29 1.391(3) C28 H28 0.9500 C29 C30 1.396(3) C29 C32 1.431(4) C30 C31 1.372(3) C30 H30 0.9500 C31 H31 0.9500 C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 C40 1.399(3) C35 C36 1.401(3) C36 C37 1.372(3) C36 H36 0.9500 C37 C38 1.390(3) C37 H37 0.9500 C38 C39 1.395(3) C38 C41 1.430(3) C39 C40 1.374(3) C39 H39 0.9500 C40 H40 0.9500 C42 C47 1.412(3) C42 C43 1.413(3) C43 C44 1.370(3) C43 H43 0.9500 C44 C45 1.393(3) C44 H44 0.9500 C45 C46 1.402(3) C45 C48 1.428(3) C46 C47 1.372(3) C46 H46 0.9500 C47 H47 0.9500 C49 H49A 0.9800 C49 H49B 0.9800 C49 H49C 0.9800 C50 H50A 0.9800 C50 H50B 0.9800 C50 H50C 0.9800 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 C8 N1 C1 C2 -178.6(2) C9 N1 C1 C2 0.8(4) C8 N1 C1 C6 2.2(3) C9 N1 C1 C6 -178.4(2) N1 C1 C2 C3 -178.2(2) C6 C1 C2 C3 1.1(3) C1 C2 C3 C4 0.2(3) C2 C3 C4 C5 -1.1(3) C2 C3 C4 C7 179.1(2) C3 C4 C5 C6 0.9(3) C7 C4 C5 C6 -179.4(2) C4 C5 C6 C1 0.4(4) N1 C1 C6 C5 177.9(2) C2 C1 C6 C5 -1.3(3) N3 C10 C11 C12 -179.9(2) C15 C10 C11 C12 -0.4(3) C10 C11 C12 C13 -0.4(3) C11 C12 C13 C14 1.1(3) C11 C12 C13 C16 -177.7(2) C12 C13 C14 C15 -0.8(3) C16 C13 C14 C15 178.0(2) C13 C14 C15 C10 -0.1(3) N3 C10 C15 C14 -179.9(2) C11 C10 C15 C14 0.7(3) C25 N5 C17 C22 175.6(2) C24 N5 C17 C22 -1.6(3) C25 N5 C17 C18 -5.3(3) C24 N5 C17 C18 177.4(2) N5 C17 C18 C19 -175.8(2) C22 C17 C18 C19 3.3(3) C17 C18 C19 C20 -1.2(3) C18 C19 C20 C21 -1.8(3) C18 C19 C20 C23 177.7(2) C19 C20 C21 C22 2.7(3) C23 C20 C21 C22 -176.9(2) C20 C21 C22 C17 -0.5(4) N5 C17 C22 C21 176.6(2) C18 C17 C22 C21 -2.4(3) C33 N7 C26 C27 -176.3(2) C34 N7 C26 C27 5.3(4) C33 N7 C26 C31 3.2(4) C34 N7 C26 C31 -175.3(2) N7 C26 C27 C28 176.7(2) C31 C26 C27 C28 -2.7(3) C26 C27 C28 C29 0.6(4) C27 C28 C29 C30 2.1(4) C27 C28 C29 C32 -178.1(2) C28 C29 C30 C31 -2.6(4) C32 C29 C30 C31 177.6(2) C29 C30 C31 C26 0.5(4) N7 C26 C31 C30 -177.3(2) C27 C26 C31 C30 2.2(3) N9 C35 C36 C37 -179.4(2) C40 C35 C36 C37 1.7(3) C35 C36 C37 C38 -1.0(3) C36 C37 C38 C39 0.0(3) C36 C37 C38 C41 178.9(2) C37 C38 C39 C40 0.3(3) C41 C38 C39 C40 -178.6(2) C38 C39 C40 C35 0.4(3) N9 C35 C40 C39 179.7(2) C36 C35 C40 C39 -1.4(3) C49 N11 C42 C47 -3.3(3) C50 N11 C42 C47 178.7(2) C49 N11 C42 C43 178.2(2) C50 N11 C42 C43 0.2(3) N11 C42 C43 C44 177.1(2) C47 C42 C43 C44 -1.5(3) C42 C43 C44 C45 -0.4(3) C43 C44 C45 C46 1.8(3) C43 C44 C45 C48 -177.9(2) C44 C45 C46 C47 -1.3(3) C48 C45 C46 C47 178.5(2) C45 C46 C47 C42 -0.6(3) N11 C42 C47 C46 -176.5(2) C43 C42 C47 C46 2.0(3)