#------------------------------------------------------------------------------ #$Date: 2024-10-06 12:32:08 +0300 (Sun, 06 Oct 2024) $ #$Revision: 295350 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572118.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_1572118 loop_ _publ_author_name 'Cheng, Hu' 'Lan, Jingbo' 'Yang, Yudong' 'Bin, Zhengyang' _publ_section_title ; Spirobifluorene-fused strategy enables pure-green multiple resonance emitters with low efficiency roll-off. ; _journal_issue 19 _journal_name_full 'Materials horizons' _journal_page_first 4674 _journal_page_last 4680 _journal_paper_doi 10.1039/d4mh00634h _journal_volume 11 _journal_year 2024 _chemical_formula_moiety 'C65 H59 B N2' _chemical_formula_sum 'C65 H59 B N2' _chemical_formula_weight 879.030 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _audit_creation_date 2024-06-11 _audit_creation_method ; Olex2 1.5-dev (compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697) ; _audit_update_record ; 2024-06-20 deposited with the CCDC. 2024-07-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.905(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0508(8) _cell_length_b 16.0816(11) _cell_length_c 28.825(2) _cell_measurement_reflns_used 5372 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 24.174 _cell_measurement_theta_min 2.474 _cell_volume 5110.7(6) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5-dev (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-dev (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5-dev (Bourhis et al., 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.00 _diffrn_measured_fraction_theta_full 0.9981 _diffrn_measured_fraction_theta_max 0.9981 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1048 _diffrn_reflns_av_unetI/netI 0.1148 _diffrn_reflns_Laue_measured_fraction_full 0.9981 _diffrn_reflns_Laue_measured_fraction_max 0.9981 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 35062 _diffrn_reflns_point_group_measured_fraction_full 0.9981 _diffrn_reflns_point_group_measured_fraction_max 0.9981 _diffrn_reflns_theta_full 24.9993 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.24 _exptl_absorpt_coefficient_mu 0.065 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6893 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0775 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.9245. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear yellowish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.142 _exptl_crystal_description block _exptl_crystal_F_000 1872.953 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.3047 _refine_diff_density_min -0.3537 _refine_diff_density_rms 0.0755 _refine_ls_d_res_high 0.8409 _refine_ls_d_res_low 9.0933 _refine_ls_extinction_coef 0.0021(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.0913 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 120 _refine_ls_number_parameters 688 _refine_ls_number_reflns 8986 _refine_ls_number_restraints 122 _refine_ls_restrained_S_all 1.0833 _refine_ls_R_factor_all 0.1033 _refine_ls_R_factor_gt 0.0527 _refine_ls_shift/su_max 0.0016 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0583P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1090 _refine_ls_wR_factor_ref 0.1371 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 13 _reflns_limit_h_min -13 _reflns_limit_k_max 19 _reflns_limit_k_min 0 _reflns_limit_l_max 34 _reflns_limit_l_min 0 _reflns_number_gt 5519 _reflns_number_total 8986 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL mo_CH_B57_0m_a.res in P2(1)/c CELL 0.71073 11.0508 16.0816 28.8248 90 93.905 90 ZERR 4 0.0008 0.0011 0.0022 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B N UNIT 260 236 4 8 RIGU C54A C56A C65 C55A C24 RIGU C60 C58 C62A C63A C61A RIGU C54 C56 C65 C55 RIGU C60 C63 C62 C61 C58 SADI 0.04 C55A C56A C55A C54A C56A C54A SADI C65 C24 C65 C55A C65 C56A C65 C54A SADI 0.04 C63A C61A C63A C62A C61A C62A SADI C60 C58 C60 C63A C60 C61A C60 C62A L.S. 11 PLAN 8 0 0 SIZE 0.1 0.13 0.17 TEMP -123.15 CONF HTAB BOND $H fmap 2 acta MORE -1 EXTI 0.002051 OMIT -3 50 WGHT 0.033675 0.058348 FVAR 0.362604 0.720104 0.809247 REM REM REM N1 4 0.504287 0.811929 0.648076 11.00000 0.03175 0.03211 = 0.03842 -0.00242 -0.00362 -0.00154 N2 4 0.448139 0.543033 0.575137 11.00000 0.03578 0.03353 = 0.03498 -0.00295 -0.00417 -0.00194 C1 1 0.650659 1.142229 0.755665 11.00000 0.05917 0.05346 = 0.06583 -0.01643 0.00558 -0.00563 AFIX 137 1.077 H1a 2 0.681708 1.093458 0.779161 11.00000 -1.50000 H1b 2 0.683302 1.201268 0.768975 11.00000 -1.50000 H1c 2 0.552990 1.142716 0.752484 11.00000 -1.50000 AFIX 0 C2 1 0.698999 1.126927 0.707824 11.00000 0.03741 0.03295 = 0.05275 -0.00221 -0.00427 -0.00101 C3 1 0.654655 1.041230 0.691379 11.00000 0.03213 0.03347 = 0.04861 -0.00375 -0.00312 -0.00257 C4 1 0.729737 0.971065 0.693998 11.00000 0.03046 0.03526 = 0.05571 -0.00255 -0.00308 -0.00318 AFIX 43 1.083 H4 2 0.823260 0.978740 0.707103 11.00000 -1.20000 AFIX 0 C5 1 0.690224 0.891969 0.680609 11.00000 0.03042 0.03118 = 0.05453 -0.00293 -0.00173 0.00007 AFIX 43 1.083 H5 2 0.751733 0.839462 0.682259 11.00000 -1.20000 AFIX 0 C6 1 0.569472 0.882578 0.665080 11.00000 0.02819 0.03349 = 0.04370 -0.00062 0.00036 -0.00194 C7 1 0.536176 0.727701 0.647406 11.00000 0.03057 0.03292 = 0.03527 -0.00358 -0.00291 -0.00024 C8 1 0.472383 0.676423 0.613505 11.00000 0.03110 0.03226 = 0.03546 -0.00145 -0.00311 0.00002 C9 1 0.514025 0.593487 0.607125 11.00000 0.03404 0.03120 = 0.03394 -0.00180 -0.00109 -0.00265 C10 1 0.458357 0.457062 0.565229 11.00000 0.03683 0.03353 = 0.03894 -0.00010 -0.00197 -0.00221 C11 1 0.379091 0.437762 0.526496 11.00000 0.03730 0.03437 = 0.03532 -0.00274 -0.00116 -0.00610 C12 1 0.367023 0.356573 0.510333 11.00000 0.04348 0.03636 = 0.04177 -0.00403 0.00086 -0.00774 AFIX 43 1.083 H12 2 0.306079 0.343246 0.480229 11.00000 -1.20000 AFIX 0 C13 1 0.432292 0.292355 0.532379 11.00000 0.04839 0.03395 = 0.04865 -0.00255 0.00397 -0.00361 C14 1 0.539969 0.158775 0.515392 11.00000 0.08700 0.04779 = 0.10183 -0.01658 0.01783 0.00181 AFIX 137 1.077 H14a 2 0.526674 0.094679 0.505484 11.00000 -1.50000 H14b 2 0.589824 0.190152 0.489750 11.00000 -1.50000 H14c 2 0.590220 0.161868 0.548699 11.00000 -1.50000 AFIX 0 C15 1 0.651413 1.194913 0.673926 11.00000 0.06754 0.03970 = 0.08007 0.00990 -0.01453 -0.01034 AFIX 137 1.077 H15a 2 0.553837 1.196519 0.672909 11.00000 -1.50000 H15b 2 0.687220 1.254293 0.685395 11.00000 -1.50000 H15c 2 0.679796 1.181625 0.639693 11.00000 -1.50000 AFIX 0 C16 1 0.493390 0.952612 0.660295 11.00000 0.03005 0.03210 = 0.04216 -0.00385 0.00046 -0.00369 C17 1 0.534563 1.030833 0.674040 11.00000 0.03311 0.03127 = 0.05301 -0.00498 -0.00001 -0.00055 AFIX 43 1.083 H17 2 0.473769 1.083691 0.671335 11.00000 -1.20000 AFIX 0 C18 1 0.379580 0.925217 0.637408 11.00000 0.03058 0.03360 = 0.04258 -0.00269 0.00014 -0.00213 C19 1 0.393651 0.840224 0.628305 11.00000 0.02944 0.03456 = 0.03759 -0.00254 -0.00153 -0.00245 C20 1 0.310788 0.794109 0.600799 11.00000 0.03080 0.03332 = 0.03821 -0.00213 -0.00118 -0.00171 B21 3 0.358243 0.709295 0.586026 11.00000 0.03374 0.03234 = 0.03531 -0.00514 -0.00308 -0.00239 C22 1 0.307304 0.653915 0.546311 11.00000 0.03160 0.03825 = 0.03595 -0.00385 -0.00440 0.00056 C23 1 0.215125 0.671430 0.511439 11.00000 0.03814 0.04109 = 0.03915 -0.00535 -0.00606 0.00283 AFIX 43 1.083 H23 2 0.175327 0.732999 0.510498 11.00000 -1.20000 AFIX 0 C24 1 0.172545 0.613921 0.478188 11.00000 0.03733 0.04686 = 0.03714 -0.00777 -0.00551 0.00301 C25 1 0.222388 0.533507 0.479732 11.00000 0.04020 0.04608 = 0.03700 -0.00675 -0.00605 -0.00302 AFIX 43 1.083 H25 2 0.189151 0.487167 0.454746 11.00000 -1.20000 AFIX 0 C26 1 0.314090 0.513183 0.513157 11.00000 0.03380 0.03683 = 0.03461 -0.00341 -0.00224 -0.00294 C27 1 0.523441 0.393517 0.588174 11.00000 0.05485 0.03520 = 0.04824 -0.00228 -0.01248 -0.00024 AFIX 43 1.083 H27 2 0.584059 0.406534 0.618415 11.00000 -1.20000 AFIX 0 C28 1 0.508806 0.313019 0.571369 11.00000 0.05982 0.03342 = 0.05883 0.00202 -0.01059 -0.00106 AFIX 43 1.083 H28 2 0.559251 0.263578 0.589375 11.00000 -1.20000 AFIX 0 C29 1 0.347841 0.156561 0.555399 11.00000 0.11535 0.05287 = 0.09898 0.00018 0.03949 -0.03282 AFIX 137 1.077 H29a 2 0.259239 0.183957 0.556819 11.00000 -1.50000 H29b 2 0.338594 0.091669 0.546626 11.00000 -1.50000 H29c 2 0.397055 0.162750 0.588775 11.00000 -1.50000 AFIX 0 C30 1 0.347380 0.190602 0.471110 11.00000 0.12045 0.04295 = 0.08123 -0.01343 -0.01825 -0.02048 AFIX 137 1.077 H30a 2 0.255291 0.211441 0.473204 11.00000 -1.50000 H30b 2 0.390590 0.227073 0.445613 11.00000 -1.50000 H30c 2 0.347514 0.126076 0.461111 11.00000 -1.50000 AFIX 0 C31 1 0.619843 0.565054 0.631995 11.00000 0.03519 0.03342 = 0.04019 -0.00557 -0.00495 0.00106 AFIX 43 1.083 H31 2 0.661188 0.506535 0.623294 11.00000 -1.20000 AFIX 0 C32 1 0.669534 0.613756 0.667782 11.00000 0.03212 0.03397 = 0.03879 -0.00304 -0.00326 -0.00191 C33 1 0.776788 0.591587 0.701393 11.00000 0.03224 0.03473 = 0.03933 0.00166 -0.00466 -0.00135 C34 1 0.764978 0.656639 0.739082 11.00000 0.03714 0.03578 = 0.03724 -0.00124 -0.00832 -0.00152 C35 1 0.675682 0.715151 0.725391 11.00000 0.03623 0.03608 = 0.03586 -0.00247 -0.00506 -0.00402 C36 1 0.641953 0.774836 0.757478 11.00000 0.04467 0.04093 = 0.04264 -0.00694 -0.00445 -0.00034 AFIX 43 1.083 H36 2 0.570183 0.818833 0.748152 11.00000 -1.20000 AFIX 0 C37 1 0.701980 0.776798 0.801518 11.00000 0.06663 0.05664 = 0.04092 -0.01344 -0.00737 0.00229 AFIX 43 1.083 H37 2 0.676183 0.822611 0.826555 11.00000 -1.20000 AFIX 0 C38 1 0.794556 0.720833 0.813854 11.00000 0.07163 0.06085 = 0.04475 -0.01194 -0.02005 0.00664 AFIX 43 1.083 H38 2 0.842471 0.724716 0.847832 11.00000 -1.20000 AFIX 0 C39 1 0.825655 0.659842 0.782557 11.00000 0.05532 0.05178 = 0.04416 -0.00517 -0.01888 0.00481 AFIX 43 1.083 H39 2 0.896609 0.615397 0.792171 11.00000 -1.20000 AFIX 0 C40 1 0.623982 0.692250 0.678787 11.00000 0.03075 0.03385 = 0.03503 -0.00264 -0.00375 0.00015 C41 1 0.898326 0.597926 0.679826 11.00000 0.03390 0.04594 = 0.04237 0.00333 0.00230 -0.00810 C42 1 0.969204 0.527657 0.690361 11.00000 0.03284 0.05188 = 0.04197 -0.00832 -0.00113 0.00068 C43 1 1.084355 0.520262 0.674698 11.00000 0.03898 0.07587 = 0.06678 -0.01261 0.00339 -0.00224 AFIX 43 1.083 H43 2 1.139203 0.465872 0.683253 11.00000 -1.20000 AFIX 0 C44 1 1.128246 0.583375 0.647968 11.00000 0.04653 0.11017 = 0.08476 -0.00277 0.02314 -0.01558 AFIX 43 1.083 H44 2 1.217955 0.578398 0.635257 11.00000 -1.20000 AFIX 0 C45 1 1.057769 0.653068 0.637370 11.00000 0.06816 0.09435 = 0.09866 0.02289 0.02796 -0.02612 AFIX 43 1.083 H45 2 1.093228 0.702049 0.616365 11.00000 -1.20000 AFIX 0 C46 1 0.942313 0.661092 0.653270 11.00000 0.06120 0.06411 = 0.07961 0.02539 0.01088 -0.01470 AFIX 43 1.083 H46 2 0.887991 0.715832 0.644977 11.00000 -1.20000 AFIX 0 C47 1 0.898622 0.470115 0.717114 11.00000 0.04467 0.03710 = 0.03739 -0.00209 -0.00492 0.00202 C48 1 0.783824 0.504435 0.721239 11.00000 0.03924 0.03632 = 0.03531 -0.00076 0.00022 -0.00203 C49 1 0.695890 0.460492 0.743333 11.00000 0.05748 0.04162 = 0.04962 -0.00235 0.01353 -0.00867 AFIX 43 1.083 H49 2 0.605853 0.486025 0.745750 11.00000 -1.20000 AFIX 0 C50 1 0.725891 0.383341 0.762193 11.00000 0.09742 0.03655 = 0.05431 -0.00131 0.01759 -0.01118 AFIX 43 1.083 H50 2 0.657969 0.347835 0.778975 11.00000 -1.20000 AFIX 0 C51 1 0.841303 0.351023 0.759898 11.00000 0.10030 0.03319 = 0.04799 0.00186 -0.00508 -0.00155 AFIX 43 1.083 H51 2 0.863457 0.291768 0.776191 11.00000 -1.20000 AFIX 0 C52 1 0.929482 0.393432 0.736979 11.00000 0.06887 0.04144 = 0.05199 -0.00402 -0.01025 0.01250 AFIX 43 1.083 H52 2 1.019349 0.367551 0.734676 11.00000 -1.20000 AFIX 0 C53 1 0.356621 0.574550 0.544710 11.00000 0.03423 0.03591 = 0.03425 -0.00108 -0.00222 -0.00279 PART 1 C54 1 0.121813 0.628492 0.392860 31.00000 0.06958 0.08521 = 0.04506 0.00046 -0.01447 0.00427 AFIX 137 1.077 H54a 2 0.052552 0.646210 0.366627 31.00000 -1.50000 H54b 2 0.199537 0.668359 0.390699 31.00000 -1.50000 H54c 2 0.147991 0.564923 0.387383 31.00000 -1.50000 AFIX 0 C55 1 0.028625 0.727307 0.445112 31.00000 0.11192 0.07768 = 0.08529 -0.01961 -0.05495 0.04341 AFIX 137 1.077 H55a 2 0.103720 0.768992 0.441581 31.00000 -1.50000 H55b 2 -0.040924 0.739612 0.417973 31.00000 -1.50000 H55c 2 -0.007552 0.736599 0.478485 31.00000 -1.50000 AFIX 0 C56 1 -0.035851 0.580373 0.444239 31.00000 0.04745 0.13137 = 0.08029 0.01718 -0.01762 -0.01013 AFIX 137 1.077 H56a 2 -0.070539 0.585949 0.478123 31.00000 -1.50000 H56b 2 -0.105392 0.597740 0.418037 31.00000 -1.50000 H56c 2 -0.008759 0.517017 0.438682 31.00000 -1.50000 AFIX 0 PART 0 C57 1 0.201363 0.835459 0.587947 11.00000 0.03188 0.03758 = 0.04001 -0.00030 -0.00132 -0.00024 AFIX 43 1.083 H57 2 0.132314 0.802202 0.566912 11.00000 -1.20000 AFIX 0 C58 1 0.177204 0.917098 0.600901 11.00000 0.03170 0.03876 = 0.03911 -0.00078 -0.00004 0.00169 C59 1 0.270056 0.963117 0.624437 11.00000 0.03250 0.03467 = 0.04701 -0.00277 0.00025 0.00171 AFIX 43 1.083 H59 2 0.256103 1.028073 0.632433 11.00000 -1.20000 AFIX 0 C60 1 0.050959 0.953694 0.591302 11.00000 0.03338 0.04963 = 0.05019 0.00312 -0.00002 0.00351 PART 1 C61 1 -0.012433 0.948352 0.636954 21.00000 0.05421 0.15535 = 0.08898 0.02648 0.02337 0.03672 AFIX 137 1.077 H61a 2 -0.097612 0.981024 0.633197 21.00000 -1.50000 H61b 2 -0.028562 0.884123 0.645130 21.00000 -1.50000 H61c 2 0.044389 0.976161 0.664571 21.00000 -1.50000 AFIX 0 C62 1 -0.024060 0.908570 0.554165 21.00000 0.05486 0.06723 = 0.13135 -0.02098 -0.03980 0.01519 AFIX 137 1.077 H62a 2 0.024643 0.905491 0.523093 21.00000 -1.50000 H62b 2 -0.042530 0.846522 0.565840 21.00000 -1.50000 H62c 2 -0.108290 0.941217 0.546830 21.00000 -1.50000 AFIX 0 C63 1 0.055180 1.046404 0.579897 21.00000 0.05412 0.04913 = 0.11178 0.01671 -0.02035 0.00687 AFIX 137 1.077 H63a 2 0.102324 1.079116 0.608291 21.00000 -1.50000 H63b 2 0.102077 1.055354 0.548727 21.00000 -1.50000 H63c 2 -0.035884 1.070082 0.574634 21.00000 -1.50000 AFIX 0 PART 0 C64 1 0.837966 1.132675 0.711275 11.00000 0.04310 0.04204 = 0.07819 -0.00924 0.00018 -0.00921 AFIX 137 1.077 H64a 2 0.865139 1.195388 0.719974 11.00000 -1.50000 H64b 2 0.874487 1.090900 0.737874 11.00000 -1.50000 H64c 2 0.871780 1.115769 0.678396 11.00000 -1.50000 AFIX 0 C66 1 0.416656 0.200860 0.518580 11.00000 0.05852 0.03342 = 0.06269 -0.00279 0.00808 -0.01014 C65 1 0.072314 0.637045 0.441257 11.00000 0.04734 0.06049 = 0.04607 -0.00830 -0.01409 0.00981 PART 2 C63A 1 0.031758 1.037037 0.609260 -21.00000 0.04859 0.07404 = 0.14286 -0.02913 -0.00176 0.01449 AFIX 137 1.077 H63d 2 0.049060 1.037021 0.646484 -21.00000 -1.50000 H63e 2 0.092586 1.079879 0.594012 -21.00000 -1.50000 H63f 2 -0.060560 1.055797 0.600552 -21.00000 -1.50000 AFIX 0 C61A 1 -0.043850 0.897978 0.614133 -21.00000 0.04099 0.09075 = 0.07346 0.00747 -0.00236 -0.00291 AFIX 137 1.077 H61d 2 -0.016357 0.888970 0.650350 -21.00000 -1.50000 H61e 2 -0.131262 0.927836 0.611004 -21.00000 -1.50000 H61f 2 -0.049469 0.838613 0.596825 -21.00000 -1.50000 AFIX 0 C62A 1 0.017383 0.946337 0.538620 -21.00000 0.07460 0.11632 = 0.06516 0.00045 -0.01054 0.03247 AFIX 137 1.077 H62d 2 0.070992 0.989544 0.520157 -21.00000 -1.50000 H62e 2 0.035129 0.883966 0.527288 -21.00000 -1.50000 H62f 2 -0.077408 0.960366 0.531643 -21.00000 -1.50000 AFIX 0 C55A 1 -0.034002 0.678556 0.467331 -31.00000 0.04622 0.07569 = 0.06901 -0.00477 -0.01345 0.01357 AFIX 137 1.077 H55d 2 -0.003877 0.737400 0.481738 -31.00000 -1.50000 H55e 2 -0.111209 0.688265 0.443076 -31.00000 -1.50000 H55f 2 -0.059176 0.638216 0.494902 -31.00000 -1.50000 AFIX 0 C56A 1 0.005572 0.556132 0.424363 -31.00000 0.05432 0.08680 = 0.06303 -0.01748 -0.02130 0.00627 AFIX 137 1.077 H56d 2 -0.074941 0.572164 0.403086 -31.00000 -1.50000 H56e 2 0.064706 0.519479 0.404313 -31.00000 -1.50000 H56f 2 -0.019205 0.520796 0.454008 -31.00000 -1.50000 AFIX 0 C54A 1 0.122210 0.690443 0.405952 -31.00000 0.07087 0.13789 = 0.07649 0.03369 -0.01472 -0.00033 AFIX 137 1.077 H54d 2 0.195960 0.658791 0.390892 -31.00000 -1.50000 H54e 2 0.052390 0.704260 0.379160 -31.00000 -1.50000 H54f 2 0.154898 0.747466 0.421892 -31.00000 -1.50000 AFIX 0 HKLF 4 END Q2 1 0.3 0.092593 0.54 11 0.05 0.3 Q3 1 0.25 0.148148 0.43 11 0.05 0.28 Q1 1 0.45 0.37037 0.68 11 0.05 0.3 Q6 1 0.525 1.148148 0.75 11 0.05 0.28 Q7 1 0.3 0.203704 0.59 11 0.05 0.26 Q4 1 0.725 0.888889 0.9 11 0.05 0.28 Q5 1 0.575 0.37037 0.82 11 0.05 0.28 Q8 1 0.775 0.814815 0.75 11 0.05 0.26 REM The information below was added by Olex2. REM REM R1 = 0.0527 for 5519 Fo > 4sig(Fo) and 0.1033 for all 8986 data REM 688 parameters refined using 122 restraints REM Highest difference peak 0.3047, deepest hole -0.3537 REM Mean Shift 0.0000, Max Shift 0.0016. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1033 REM R1_gt = 0.0527 REM wR_ref = 0.1371 REM GOOF = 1.0913 REM Shift_max = 0.0016 REM Shift_mean = 0.0000 REM Reflections_all = 8986 REM Reflections_gt = 5519 REM Parameters = 688 REM Hole = -0.3537 REM Peak = 0.3047 REM Flack = n/a ; _cod_data_source_file d4mh00634h2.cif _cod_data_source_block mo_ch_b57_0m_a _cod_depositor_comments 'Adding full bibliography for 1572118.cif.' _cod_database_code 1572118 _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. Restrained distances C55A-C56A \\sim C55A-C54A \\sim C56A-C54A with sigma of 0.04 C65-C24 \\sim C65-C55A \\sim C65-C56A \\sim C65-C54A with sigma of 0.02 C63A-C61A \\sim C63A-C62A \\sim C61A-C62A with sigma of 0.04 C60-C58 \\sim C60-C63A \\sim C60-C61A \\sim C60-C62A with sigma of 0.02 3. Rigid body (RIGU) restrains C54A, C56A, C65, C55A, C24 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C60, C58, C62A, C63A, C61A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C54, C56, C65, C55 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C60, C63, C62, C61, C58 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4. Others Sof(C63A)=Sof(H63d)=Sof(H63e)=Sof(H63f)=Sof(C61A)=Sof(H61d)=Sof(H61e)= Sof(H61f)=Sof(C62A)=Sof(H62d)=Sof(H62e)=Sof(H62f)=1-FVAR(1) Sof(C61)=Sof(H61a)=Sof(H61b)=Sof(H61c)=Sof(C62)=Sof(H62a)=Sof(H62b)=Sof(H62c)= Sof(C63)=Sof(H63a)=Sof(H63b)=Sof(H63c)=FVAR(1) Sof(C55A)=Sof(H55d)=Sof(H55e)=Sof(H55f)=Sof(C56A)=Sof(H56d)=Sof(H56e)= Sof(H56f)=Sof(C54A)=Sof(H54d)=Sof(H54e)=Sof(H54f)=1-FVAR(2) Sof(C54)=Sof(H54a)=Sof(H54b)=Sof(H54c)=Sof(C55)=Sof(H55a)=Sof(H55b)=Sof(H55c)= Sof(C56)=Sof(H56a)=Sof(H56b)=Sof(H56c)=FVAR(2) 5.a Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C12(H12), C17(H17), C23(H23), C25(H25), C27(H27), C28(H28), C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C59(H59) 5.b Idealised Me refined as rotating group: C1(H1a,H1b,H1c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C29(H29a,H29b, H29c), C30(H30a,H30b,H30c), C54(H54a,H54b,H54c), C55(H55a,H55b,H55c), C56(H56a, H56b,H56c), C61(H61a,H61b,H61c), C62(H62a,H62b,H62c), C63(H63a,H63b,H63c), C64(H64a,H64b,H64c), C63A(H63d,H63e,H63f), C61A(H61d,H61e,H61f), C62A(H62d, H62e,H62f), C55A(H55d,H55e,H55f), C56A(H56d,H56e,H56f), C54A(H54d,H54e,H54f) ; _olex2_refine_details ; Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2. Please cite: F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021 NoSpherA2 implementation of HAR makes use of tailor-made aspherical atomic form factors calculated on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from spherical-atom form factors. The ED is calculated from a gaussian basis set single determinant SCF wavefunction - either Hartree-Fock or DFT using selected funtionals - for a fragment of the crystal. This fragment can be embedded in an electrostatic crystal field by employing cluster charges or modelled using implicit solvation models, depending on the software used. The following options were used: SOFTWARE: ORCA 5.0 PARTITIONING: NoSpherA2 INT ACCURACY: Normal METHOD: R2SCAN BASIS SET: cc-pVTZ CHARGE: 0 MULTIPLICITY: 1 DATE: 2024-06-11_11-38-25 ; _iucr_refine_fcf_details ; data_mo_ch_b57_0m_a_CCDC1 _computing_structure_refinement 'olex2.refine 1.5-dev (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 _cell_length_a 11.0508(8) _cell_length_b 16.0816(11) _cell_length_c 28.825(2) _cell_angle_alpha 90 _cell_angle_beta 93.905(2) _cell_angle_gamma 90 _cell_volume 5110.7(6) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -13 0 2 111.047 111.723 31.873 44.673 o -13 0 4 0.354 -31.116 34.559 38.191 o -13 0 6 35.594 -13.623 24.414 76.505 o -13 1 1 62.043 74.525 34.036 39.280 o -13 1 2 8.606 41.224 18.684 130.252 o -13 1 3 13.412 0.756 17.325 151.918 o -13 1 4 0.142 -28.336 15.508 189.648 o -13 1 5 1.517 -7.795 16.611 165.301 o -13 1 6 18.928 -34.581 24.558 75.623 o -13 2 1 68.464 57.423 20.502 107.967 o -13 2 2 15.353 7.487 17.400 150.538 o -13 2 3 52.435 38.448 17.326 151.264 o -13 2 4 36.353 76.020 22.036 93.438 o -13 2 5 14.940 33.771 20.172 111.845 o -12 0 2 79.199 88.111 37.979 31.547 o -12 0 4 201.537 189.146 53.174 16.067 o -12 0 6 118.186 132.211 31.472 45.756 o -12 0 8 146.360 173.189 47.855 19.836 o -12 0 10 3.053 60.764 33.420 40.778 o -12 0 12 73.871 57.727 34.940 37.296 o -12 0 14 5.914 95.703 41.775 26.091 o -12 0 16 170.991 63.807 60.768 12.342 o -12 1 1 0.055 3.998 16.254 172.601 o -12 1 2 0.010 -11.033 14.367 220.970 o -12 1 3 15.862 22.790 20.610 107.232 o -12 1 4 28.143 29.191 16.445 168.124 o -12 1 5 2.709 35.848 24.272 77.311 o -12 1 6 10.451 8.501 16.415 169.134 o -12 1 7 17.001 16.207 26.256 66.120 o -12 1 8 3.693 17.291 19.830 115.881 o -12 1 9 0.515 -34.179 28.863 54.754 o -12 1 10 5.069 -46.384 25.065 72.600 o -12 1 11 2.809 5.169 22.001 94.213 o -12 1 12 51.600 6.810 41.396 26.612 o -12 1 13 5.013 2.571 38.737 30.396 o -12 1 14 0.981 22.786 26.827 63.334 o -12 1 15 25.786 18.624 26.790 63.505 o -12 2 1 1.324 9.753 17.905 142.191 o -12 2 2 9.852 32.039 29.149 53.632 o -12 2 3 35.655 4.856 20.697 106.407 o -12 2 4 7.870 -8.913 15.406 192.134 o -12 2 5 43.870 -20.170 21.583 97.873 o -12 2 6 0.302 -0.448 16.238 173.000 o -12 2 7 17.386 8.055 23.740 80.897 o -12 2 8 5.655 8.777 23.724 81.010 o -12 2 9 79.753 100.402 24.109 77.916 o -12 2 10 129.460 86.182 28.450 56.072 o -12 2 11 134.946 108.457 30.797 47.827 o -12 2 12 56.876 87.223 46.333 21.216 o -12 2 13 0.050 -15.191 32.660 42.761 o -12 2 14 211.975 248.674 43.360 24.041 o -12 2 15 5.949 37.879 24.866 73.654 o -12 3 1 4.411 -12.152 31.135 47.051 o -12 3 2 0.522 1.319 20.333 110.315 o -12 3 3 17.807 9.628 27.408 60.697 o -12 3 4 4.231 36.357 21.707 96.618 o -12 3 5 29.758 50.217 19.181 123.462 o -12 3 6 107.580 163.101 26.690 63.299 o -12 3 7 371.259 362.321 40.338 27.442 o -12 3 8 14.174 32.365 18.303 135.811 o -12 3 9 87.856 71.334 23.259 83.865 o -12 3 10 173.076 185.279 32.283 43.309 o -12 3 11 74.111 211.161 50.891 17.537 o -12 3 12 235.794 263.933 44.158 23.163 o -12 3 13 44.017 57.712 27.790 58.918 o -12 3 14 390.415 476.857 59.681 12.621 o -12 3 15 5.192 50.218 25.473 70.150 o -12 4 1 27.552 13.513 13.179 261.933 o -12 4 2 18.720 31.254 24.448 76.205 o -12 4 3 6.726 -30.304 19.076 125.338 o -12 4 4 13.155 -18.806 33.800 39.924 o -12 4 5 2.054 -11.117 28.888 54.656 o -12 4 6 37.569 37.103 18.223 136.877 o -12 4 7 52.657 71.964 22.704 88.052 o -12 4 8 349.827 406.295 102.138 4.357 o -12 4 9 106.830 102.921 25.150 71.590 o -12 4 10 43.241 49.834 44.150 23.381 o -12 4 11 16.510 -35.178 20.268 111.012 o -12 4 12 175.369 188.905 80.519 7.024 o -12 4 13 23.692 -3.349 62.283 11.758 o -12 4 14 18.268 11.928 23.467 82.772 o -12 5 1 3.538 -12.912 35.447 36.301 o -12 5 2 32.563 22.981 14.362 220.358 o -12 5 3 0.452 13.315 22.115 93.208 o -12 5 4 151.761 204.586 27.148 60.884 o -12 5 5 7.620 -7.288 23.022 86.054 o -12 5 6 137.899 209.956 49.943 18.199 o -12 5 7 40.217 40.893 23.066 85.523 o -12 5 8 13.164 -5.670 27.832 58.878 o -12 5 9 27.237 7.838 31.631 45.576 o -12 5 10 21.928 91.369 30.002 50.502 o -12 5 11 0.238 1.566 20.863 104.789 o -12 5 12 418.001 469.457 77.525 7.525 o -12 6 1 109.334 121.675 16.019 173.865 o -12 6 2 199.877 213.170 21.420 96.475 o -12 6 3 0.518 3.105 15.559 188.356 o -12 6 4 44.039 38.143 43.295 24.318 o -12 6 5 554.007 585.590 54.932 14.726 o -12 6 6 3.685 -20.188 17.521 148.576 o -12 6 7 72.511 54.767 21.977 94.029 o -12 6 8 12.543 -18.481 27.630 59.746 o -12 6 9 27.936 22.206 48.833 19.123 o -12 6 10 445.441 404.937 64.269 10.930 o -12 6 11 0.397 9.968 53.193 16.119 o -12 7 1 0.000 63.471 34.492 38.284 o -12 7 2 1.649 13.333 13.265 258.782 o -12 7 3 166.970 208.458 25.101 70.952 o -12 7 4 3.509 18.942 25.254 71.473 o -12 7 5 71.987 91.409 25.898 67.639 o -12 7 6 14.136 43.174 36.838 33.583 o -12 7 7 5.128 55.635 17.768 143.791 o -12 7 8 286.858 250.111 77.664 7.540 o -11 0 2 3.021 4.790 24.685 74.840 o -11 0 4 0.710 36.220 17.842 142.887 o -11 0 6 42.606 31.142 27.344 60.921 o -11 0 8 6.011 18.229 25.825 68.350 o -11 0 10 11.128 -22.027 23.546 82.264 o -11 0 12 0.389 65.321 30.382 49.319 o -11 0 14 5.783 25.065 28.863 54.714 o -11 0 16 228.743 277.266 63.049 11.417 o -11 0 18 55.480 53.929 45.574 21.942 o -11 0 20 0.778 -70.638 30.382 49.415 o -11 1 1 203.002 160.772 116.983 3.331 o -11 1 2 200.561 226.700 31.782 44.494 o -11 1 3 95.372 122.429 19.409 119.318 o -11 1 4 97.770 74.488 21.220 100.587 o -11 1 5 1.054 -23.912 14.781 208.771 o -11 1 6 1.544 44.759 22.252 91.908 o -11 1 7 0.048 -40.532 14.587 214.352 o -11 1 8 173.404 202.252 34.934 37.003 o -11 1 9 53.311 43.680 20.136 112.082 o -11 1 10 88.544 66.986 24.098 78.178 o -11 1 11 19.052 44.453 20.618 106.984 o -11 1 12 10.476 -29.253 39.117 29.809 o -11 1 13 73.185 47.325 25.825 68.206 o -11 1 14 54.607 50.523 25.170 71.798 o -11 1 15 0.874 -23.954 17.938 141.752 o -11 1 16 128.814 166.415 109.761 3.784 o -11 1 17 8.528 -41.775 27.344 61.003 o -11 1 18 26.960 107.343 35.713 35.655 o -11 1 19 19.767 51.893 27.625 59.654 o -11 1 20 21.970 80.430 31.521 45.787 o -11 2 1 69.935 49.153 34.181 38.981 o -11 2 2 84.898 73.941 17.097 154.454 o -11 2 3 2.287 -3.284 12.388 297.189 o -11 2 4 19.069 4.594 14.383 220.273 o -11 2 5 98.862 119.914 38.695 30.354 o -11 2 6 4.791 28.587 14.498 216.298 o -11 2 7 32.065 45.559 17.730 144.460 o -11 2 8 89.705 72.213 22.991 85.808 o -11 2 9 151.166 121.269 58.110 13.485 o -11 2 10 13.703 8.844 19.466 120.294 o -11 2 11 146.769 124.081 31.747 44.975 o -11 2 12 265.563 284.498 56.974 13.958 o -11 2 13 0.651 -14.017 20.422 109.363 o -11 2 14 12.807 -5.049 21.267 100.833 o -11 2 15 12.936 -24.391 21.463 99.002 o -11 2 16 172.752 249.480 55.831 14.558 o -11 2 17 16.290 41.510 28.483 56.144 o -11 2 18 0.137 -14.574 21.463 99.016 o -11 2 19 30.339 -68.360 33.420 40.833 o -11 2 20 46.479 2.802 49.751 18.427 o -11 3 1 90.963 90.990 21.349 99.233 o -11 3 2 41.620 67.955 14.894 203.500 o -11 3 3 329.170 445.726 52.612 16.215 o -11 3 4 268.587 274.003 65.102 10.710 o -11 3 5 272.297 203.151 82.802 6.640 o -11 3 6 251.229 247.232 33.042 41.094 o -11 3 7 482.785 584.422 49.560 18.011 o -11 3 8 54.935 46.556 19.209 123.074 o -11 3 9 201.471 209.294 37.601 31.957 o -11 3 10 209.783 209.178 36.721 33.489 o -11 3 11 137.019 158.315 32.951 41.688 o -11 3 12 252.618 283.416 43.958 23.343 o -11 3 13 302.940 329.968 83.145 6.572 o -11 3 14 278.097 197.509 48.618 19.185 o -11 3 15 17.050 32.328 53.928 15.680 o -11 3 16 6.777 -15.733 22.786 87.844 o -11 3 17 3.262 32.437 27.249 61.365 o -11 3 18 0.283 -18.524 39.496 29.240 o -11 3 19 6.214 42.528 29.267 53.182 o -11 4 1 0.121 8.213 41.209 26.857 o -11 4 2 570.744 519.569 43.630 23.133 o -11 4 3 55.729 80.932 25.682 68.846 o -11 4 4 277.337 319.247 34.912 36.624 o -11 4 5 294.897 308.421 37.064 32.591 o -11 4 6 0.470 -21.971 24.540 75.744 o -11 4 7 206.498 218.507 32.724 42.027 o -11 4 8 544.927 536.800 47.760 19.400 o -11 4 9 1.841 -21.934 22.715 88.404 o -11 4 10 124.183 128.729 30.342 49.209 o -11 4 11 332.962 306.200 47.366 20.094 o -11 4 12 43.997 70.639 32.661 42.663 o -11 4 13 38.054 9.537 23.926 79.623 o -11 4 14 109.007 187.585 48.613 19.221 o -11 4 15 63.026 76.517 27.563 59.816 o -11 4 16 66.278 78.596 30.824 47.858 o -11 4 17 10.279 60.786 27.562 59.907 o -11 4 18 12.499 28.976 24.817 73.970 o -11 4 19 27.387 12.756 28.103 57.722 o -11 5 1 13.795 10.797 15.944 179.219 o -11 5 2 354.104 357.028 33.821 38.732 o -11 5 3 82.278 125.627 35.877 35.287 o -11 5 4 66.850 52.887 17.050 155.850 o -11 5 5 793.144 823.007 67.736 9.627 o -11 5 6 0.003 2.600 24.451 76.288 o -11 5 7 70.556 41.997 17.915 141.412 o -11 5 8 37.243 48.937 22.992 86.028 o -11 5 9 4.152 11.005 19.768 116.650 o -11 5 10 411.550 450.584 66.816 10.108 o -11 5 11 17.932 5.542 40.944 27.205 o -11 5 12 75.745 79.117 24.794 73.824 o -11 5 13 0.150 -8.171 18.609 131.719 o -11 5 14 44.608 59.196 39.497 29.202 o -11 5 15 27.871 25.196 24.970 73.067 o -11 5 16 56.040 30.288 25.513 69.957 o -11 5 17 101.318 99.931 40.258 28.069 o -11 5 18 10.551 2.426 24.625 75.206 o -11 6 1 78.763 85.581 29.660 51.648 o -11 6 2 0.462 -15.322 24.675 74.917 o -11 6 3 80.888 76.975 23.693 80.811 o -11 6 4 97.528 124.493 27.345 60.541 o -11 6 5 87.222 93.076 21.128 101.298 o -11 6 6 65.178 103.560 22.893 86.353 o -11 6 7 11.085 15.620 17.981 140.910 o -11 6 8 318.096 401.025 68.721 9.583 o -11 6 9 101.270 134.152 25.542 69.245 o -11 6 10 171.440 137.910 27.504 59.694 o -11 6 11 16.218 31.259 22.082 93.383 o -11 6 12 65.933 72.783 23.646 81.181 o -11 6 13 231.902 221.689 48.135 19.560 o -11 6 14 33.499 28.656 22.509 89.870 o -11 6 15 71.799 86.085 28.470 56.042 o -11 6 16 0.721 -15.416 21.509 98.592 o -11 6 17 91.819 69.508 28.375 56.452 o -11 7 1 72.784 88.821 37.187 32.903 o -11 7 2 50.324 53.479 14.396 218.164 o -11 7 3 24.364 -7.084 21.721 96.654 o -11 7 4 21.214 18.100 19.483 119.992 o -11 7 5 0.021 -18.253 22.372 91.129 o -11 7 6 46.300 35.099 25.102 72.256 o -11 7 7 49.156 76.573 21.530 97.829 o -11 7 8 159.927 177.865 30.827 47.487 o -11 7 9 64.502 50.941 19.959 113.968 o -11 7 10 8.662 -37.623 16.103 175.868 o -11 7 11 5.961 -3.425 26.050 67.213 o -11 7 12 186.644 210.195 35.777 35.270 o -11 7 13 7.278 38.845 37.309 32.746 o -11 7 14 2.356 -35.946 33.062 41.729 o -11 7 15 0.123 -25.445 52.408 16.607 o -11 8 1 0.000 -22.763 26.549 64.714 o -11 8 2 0.881 5.460 27.728 59.319 o -11 8 3 68.368 60.605 15.402 190.431 o -11 8 4 13.889 -4.719 27.890 58.634 o -11 8 5 1.999 -3.599 13.338 256.365 o -11 8 6 14.604 -7.316 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15 25.539 53.428 23.559 81.946 o -10 1 16 50.050 69.057 44.434 23.074 o -10 1 17 57.042 66.917 43.675 23.883 o -10 1 18 11.692 2.921 19.061 125.507 o -10 1 19 13.262 -7.257 45.193 22.332 o -10 1 20 97.203 35.700 39.498 29.209 o -10 1 21 6.428 -37.030 22.821 87.576 o -10 1 22 0.058 40.189 63.042 11.474 o -10 1 23 83.068 96.129 105.961 4.061 o -10 2 1 1053.810 1211.970 88.093 5.660 o -10 2 2 923.345 1028.630 198.693 1.150 o -10 2 3 1.490 -12.402 20.350 110.139 o -10 2 4 188.904 220.849 27.456 59.380 o -10 2 5 161.527 130.017 24.721 73.796 o -10 2 6 0.626 1.159 20.508 108.449 o -10 2 7 486.403 545.597 54.084 15.237 o -10 2 8 21.150 18.039 19.748 116.801 o -10 2 9 38.437 50.269 20.423 108.937 o -10 2 10 186.220 125.748 29.720 51.230 o -10 2 11 162.746 141.169 30.853 47.534 o -10 2 12 3.058 15.355 21.267 100.770 o -10 2 13 1.269 5.658 38.357 31.000 o -10 2 14 8.977 11.393 28.103 57.732 o -10 2 15 66.401 21.818 39.118 29.792 o -10 2 16 142.626 112.676 33.310 40.904 o -10 2 17 39.087 32.332 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667.815 55.627 14.255 o -10 7 9 128.521 83.090 32.874 42.058 o -10 7 10 32.578 0.760 15.396 192.289 o -10 7 11 30.375 30.838 21.591 97.652 o -10 7 12 114.001 125.986 30.477 48.791 o -10 7 13 51.116 52.234 29.678 51.684 o -10 7 14 8.557 -27.082 18.322 135.853 o -10 7 15 42.580 9.083 20.369 109.830 o -10 7 16 66.468 102.276 32.105 44.079 o -10 7 17 11.921 -5.317 26.258 66.152 o -10 7 18 3.012 17.302 25.573 69.706 o -10 7 19 112.864 94.399 42.537 25.151 o -10 7 20 34.929 56.672 31.935 44.647 o -10 8 1 614.494 618.715 51.114 16.877 o -10 8 2 2.596 -5.436 18.826 128.694 o -10 8 3 94.284 104.895 27.375 60.497 o -10 8 4 332.376 315.950 38.695 29.909 o -10 8 5 12.884 -9.770 12.706 282.400 o -10 8 6 21.107 17.247 15.387 192.249 o -10 8 7 7.056 -0.103 15.014 202.313 o -10 8 8 457.560 378.735 42.971 24.177 o -10 8 9 97.366 42.537 45.575 21.942 o -10 8 10 442.775 502.125 48.361 19.022 o -10 8 11 26.231 -2.943 23.609 81.812 o -10 8 12 17.873 47.358 21.456 98.787 o -10 8 13 74.566 50.238 28.491 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6.631 23.404 83.228 o 4 14 20 12.735 17.587 24.274 77.350 o 4 15 0 44.777 16.879 54.309 15.462 o 4 15 1 329.691 370.570 98.070 4.727 o 4 15 2 109.071 45.803 24.208 77.558 o 4 15 3 2.603 -36.705 23.076 85.658 o 4 15 4 11.223 -14.799 19.721 117.268 o 4 15 5 0.144 -53.487 21.628 97.514 o 4 15 6 454.765 402.726 57.405 13.664 o 4 15 7 31.810 52.531 21.384 99.392 o 4 15 8 161.695 151.789 29.623 51.486 o 4 15 9 163.374 222.926 41.088 26.800 o 4 15 10 18.280 -9.051 24.721 74.628 o 4 15 11 47.720 30.016 26.894 62.975 o 4 15 12 1.052 -24.054 22.220 92.384 o 4 15 13 2.383 9.912 49.402 18.688 o 4 15 14 12.963 4.496 22.006 94.161 o 4 15 15 1.636 3.937 11.581 339.896 o 4 15 16 3.938 24.726 12.664 283.362 o 4 15 17 0.032 11.581 13.741 241.256 o 4 16 0 226.297 187.374 48.282 19.467 o 4 16 1 293.043 190.073 34.379 38.146 o 4 16 2 47.699 -1.993 19.649 118.071 o 4 16 3 0.207 -4.090 17.031 157.247 o 4 16 4 102.181 153.400 37.768 31.811 o 4 16 5 9.641 -30.812 47.878 19.898 o 4 16 6 410.175 339.664 51.892 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12.808 o 8 4 14 48.595 42.224 18.645 130.675 o 8 4 15 147.932 202.783 37.591 32.011 o 8 4 16 418.334 381.363 42.286 24.963 o 8 4 17 0.023 11.793 17.123 155.441 o 8 4 18 291.756 262.652 37.505 31.958 o 8 4 19 0.004 -29.185 25.140 72.172 o 8 4 20 269.669 337.740 63.773 11.139 o 8 4 21 35.557 -7.194 20.602 107.424 o 8 4 22 34.863 67.084 27.580 59.793 o 8 4 23 0.157 11.739 24.319 77.090 o 8 4 24 5.089 -66.840 41.015 27.114 o 8 5 0 182.563 233.209 63.050 11.433 o 8 5 1 111.009 179.266 54.691 15.203 o 8 5 2 928.917 1253.130 141.364 2.250 o 8 5 3 946.327 951.893 83.223 6.405 o 8 5 4 154.383 172.434 53.933 15.631 o 8 5 5 539.119 511.542 63.825 11.025 o 8 5 6 1380.670 1310.090 89.889 5.398 o 8 5 7 7.525 6.266 36.838 33.608 o 8 5 8 1948.990 1942.910 128.265 2.649 o 8 5 9 400.080 428.976 45.441 21.616 o 8 5 10 302.874 337.402 35.385 35.591 o 8 5 11 1.836 0.941 13.875 236.891 o 8 5 12 48.717 42.364 18.874 127.527 o 8 5 13 444.706 406.275 41.866 25.390 o 8 5 14 36.795 43.659 26.948 62.694 o 8 5 15 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109.953 o 10 2 14 6.180 -9.858 36.458 34.315 o 10 2 15 25.044 19.385 25.174 71.907 o 10 2 16 20.144 -12.613 26.387 65.502 o 10 2 17 1.432 -0.845 58.105 13.510 o 10 2 18 28.181 2.935 28.102 57.742 o 10 2 19 75.363 91.252 52.790 16.347 o 10 2 20 30.398 -2.810 32.105 44.248 o 10 3 0 576.865 615.352 53.100 15.693 o 10 3 1 473.974 463.339 46.707 20.406 o 10 3 2 670.795 699.007 131.073 2.640 o 10 3 3 611.765 610.034 68.004 9.682 o 10 3 4 9.636 20.123 18.057 139.675 o 10 3 5 35.450 12.406 32.281 43.752 o 10 3 6 8.184 12.962 19.207 123.533 o 10 3 7 1087.250 1147.340 88.051 5.681 o 10 3 8 311.468 332.190 44.474 22.729 o 10 3 9 95.504 39.178 24.804 73.936 o 10 3 10 1.012 36.458 22.751 87.970 o 10 3 11 4.188 -7.330 44.433 23.103 o 10 3 12 0.518 -5.512 25.825 68.395 o 10 3 13 43.661 3.798 42.535 25.207 o 10 3 14 12.065 14.646 25.905 67.933 o 10 3 15 49.360 105.006 32.290 43.581 o 10 3 16 0.012 1.791 28.218 57.283 o 10 3 17 60.894 44.727 41.776 26.112 o 10 3 18 4.527 38.737 38.737 30.378 o 10 3 19 23.537 60.390 31.727 45.231 o 10 4 0 23.179 4.043 40.636 27.620 o 10 4 1 525.597 533.933 85.095 6.243 o 10 4 2 170.513 171.425 34.183 38.710 o 10 4 3 55.013 51.397 19.023 125.427 o 10 4 4 974.600 1002.600 75.997 7.611 o 10 4 5 1564.770 1660.190 113.416 3.399 o 10 4 6 239.209 289.839 38.747 29.941 o 10 4 7 108.416 80.341 25.765 68.347 o 10 4 8 13.714 1.965 18.271 136.594 o 10 4 9 56.291 86.342 39.118 29.747 o 10 4 10 0.023 45.629 20.654 106.632 o 10 4 11 432.404 354.150 57.701 13.557 o 10 4 12 57.409 -23.926 21.692 96.872 o 10 4 13 8.753 23.005 25.074 72.484 o 10 4 14 1.928 9.709 24.636 75.129 o 10 4 15 20.207 24.752 52.789 16.364 o 10 4 16 3.060 58.833 36.078 34.999 o 10 4 17 1.906 -10.296 26.913 62.971 o 10 4 18 163.802 159.372 90.773 5.531 o 10 4 19 14.250 50.749 31.683 45.375 o 10 5 0 91.956 -4.558 41.017 27.105 o 10 5 1 492.362 582.345 49.469 18.076 o 10 5 2 2.838 5.886 12.250 303.705 o 10 5 3 263.564 265.712 31.633 44.676 o 10 5 4 135.103 101.753 42.158 25.596 o 10 5 5 624.752 620.322 152.722 1.949 o 10 5 6 96.362 118.420 26.088 66.501 o 10 5 7 516.103 539.572 93.830 5.143 o 10 5 8 61.495 43.540 43.295 24.314 o 10 5 9 20.677 18.730 20.239 111.205 o 10 5 10 191.739 185.960 41.399 26.439 o 10 5 11 25.504 46.015 22.191 92.374 o 10 5 12 15.361 54.635 30.002 50.586 o 10 5 13 5.261 55.541 26.204 66.281 o 10 5 14 0.208 -69.118 42.534 25.212 o 10 5 15 1.090 -37.218 25.825 68.394 o 10 5 16 44.988 -16.742 35.699 35.785 o 10 5 17 14.516 37.985 27.344 60.920 o 10 5 18 24.596 89.676 35.550 36.007 o 10 6 0 32.434 -31.901 32.661 42.754 o 10 6 1 68.529 65.932 13.058 263.636 o 10 6 2 115.419 119.578 28.105 57.337 o 10 6 3 1.029 49.337 19.748 116.579 o 10 6 4 2.757 15.790 19.368 121.476 o 10 6 5 31.230 27.049 21.268 100.660 o 10 6 6 495.949 478.016 47.209 19.954 o 10 6 7 78.693 61.757 23.167 84.605 o 10 6 8 132.232 87.063 78.239 7.447 o 10 6 9 12.181 43.342 23.166 84.807 o 10 6 10 17.370 -2.279 35.699 35.789 o 10 6 11 1.242 13.925 21.060 102.771 o 10 6 12 115.147 169.537 43.297 24.220 o 10 6 13 96.969 89.630 36.460 34.216 o 10 6 14 217.512 303.851 78.242 7.424 o 10 6 15 38.609 85.782 31.727 45.179 o 10 6 16 111.518 137.860 38.488 30.656 o 10 6 17 35.722 35.596 30.069 50.389 o 10 7 0 381.637 297.192 129.491 2.717 o 10 7 1 434.623 303.130 76.732 7.711 o 10 7 2 81.385 112.417 59.247 12.977 o 10 7 3 117.624 105.721 24.307 76.563 o 10 7 4 103.940 90.934 25.446 70.013 o 10 7 5 302.397 280.900 64.572 10.882 o 10 7 6 19.755 37.302 15.899 179.706 o 10 7 7 31.893 55.567 18.802 128.386 o 10 7 8 9.446 -0.804 36.838 33.611 o 10 7 9 23.745 40.734 48.232 19.598 o 10 7 10 4.059 27.344 23.546 82.176 o 10 7 11 72.853 41.534 25.269 71.259 o 10 7 12 42.966 26.053 30.762 48.157 o 10 7 13 6.582 38.737 30.382 49.362 o 10 7 14 14.177 -47.852 49.371 18.713 o 10 7 15 111.548 90.853 33.561 40.352 o 10 7 16 3.161 12.912 33.420 40.828 o 10 8 0 2.630 31.901 32.660 42.730 o 10 8 1 92.882 37.402 62.665 11.611 o 10 8 2 27.826 14.264 35.699 35.779 o 10 8 3 691.834 665.343 53.474 15.388 o 10 8 4 114.333 98.205 18.545 130.907 o 10 8 5 44.362 83.988 17.938 140.441 o 10 8 6 11.013 -7.937 13.490 250.562 o 10 8 7 126.946 136.727 28.105 57.250 o 10 8 8 81.625 68.152 23.856 79.768 o 10 8 9 27.739 -13.602 80.133 7.103 o 10 8 10 0.475 20.741 44.813 22.708 o 10 8 11 28.709 27.040 37.598 32.249 o 10 8 12 26.851 6.010 22.159 92.844 o 10 8 13 12.481 22.006 24.147 78.154 o 10 8 15 0.068 4.557 30.382 49.410 o 10 9 0 7.514 20.120 90.006 5.630 o 10 9 1 30.837 54.244 31.064 47.186 o 10 9 2 83.522 123.680 40.336 27.944 o 10 9 3 207.106 229.694 26.637 62.910 o 10 9 4 689.168 660.486 55.727 14.215 o 10 9 5 211.173 235.437 31.465 45.334 o 10 9 6 0.981 13.484 50.889 17.611 o 10 9 7 0.009 63.802 54.687 15.243 o 10 9 8 102.387 119.309 64.185 11.058 o 10 9 9 103.957 102.732 25.392 70.242 o 10 9 10 8.413 -6.520 34.939 37.364 o 10 9 11 45.135 25.493 24.202 77.758 o 10 9 12 25.926 11.393 28.103 57.724 o 10 9 13 129.662 204.330 48.614 19.207 o 10 10 0 344.823 306.859 48.513 19.163 o 10 10 1 18.395 -1.168 30.002 50.669 o 10 10 2 56.334 61.622 16.882 158.816 o 10 10 3 102.533 108.354 20.066 111.925 o 10 10 4 109.190 111.351 23.565 81.390 o 10 10 5 1.782 69.118 56.966 14.047 o 10 10 6 3.389 -30.678 23.546 82.270 o 10 10 7 0.027 11.332 26.204 66.404 o 10 10 8 96.154 60.007 25.826 68.132 o 10 10 9 51.928 48.612 26.585 64.388 o 10 10 10 5.470 79.752 28.863 54.596 o 10 10 11 22.710 12.912 28.103 57.723 o 10 11 0 305.026 340.715 80.866 6.945 o 10 11 1 0.071 94.183 52.408 16.589 o 10 11 2 1.975 95.703 48.611 19.278 o 10 11 3 0.216 2.869 33.040 41.781 o 10 11 4 136.011 164.821 30.730 47.854 o 10 11 5 29.427 41.016 22.787 87.639 o 10 11 6 98.022 82.035 27.345 60.718 o 10 11 7 2.903 35.699 22.027 93.843 o 10 11 8 154.528 72.922 34.942 37.248 o 10 12 0 189.713 134.187 30.050 50.086 o 10 12 1 47.636 47.852 52.410 16.597 o 10 12 2 76.288 129.127 65.323 10.676 o 10 12 3 92.267 62.285 54.690 15.238 o 11 0 0 0.741 44.813 28.103 57.671 o 11 0 2 6.030 -22.786 25.065 72.599 o 11 0 4 7.355 2.279 30.382 49.411 o 11 0 6 1.583 -34.179 27.344 61.006 o 11 0 8 416.810 426.122 79.770 7.119 o 11 0 10 41.082 39.497 34.180 39.001 o 11 0 12 7.234 -6.836 34.179 39.043 o 11 0 14 14.225 -70.638 34.180 39.042 o 11 0 16 147.982 192.938 66.085 10.419 o 11 1 0 27.220 34.806 30.382 49.360 o 11 1 1 305.423 293.937 41.642 25.941 o 11 1 2 13.589 -5.317 20.409 109.489 o 11 1 3 2.002 14.598 37.597 32.261 o 11 1 4 39.920 47.093 29.623 51.891 o 11 1 5 473.916 549.869 56.877 13.807 o 11 1 6 195.117 218.756 38.335 30.743 o 11 1 7 78.861 135.532 32.012 44.251 o 11 1 8 125.942 179.150 46.715 20.811 o 11 1 9 587.078 768.060 104.090 4.164 o 11 1 10 131.710 62.884 92.671 5.310 o 11 1 11 77.711 105.340 33.002 41.713 o 11 1 12 27.915 36.221 47.472 20.231 o 11 1 13 75.989 7.104 27.250 61.379 o 11 1 14 44.814 -2.886 27.888 58.633 o 11 1 15 10.087 -53.920 26.928 62.901 o 11 1 16 46.234 -2.658 31.137 47.036 o 11 2 0 83.219 85.544 77.857 7.521 o 11 2 1 109.328 141.549 42.537 25.115 o 11 2 2 135.358 169.234 55.071 14.996 o 11 2 3 85.733 85.847 25.574 69.367 o 11 2 4 121.384 155.479 31.685 45.078 o 11 2 5 109.873 69.845 59.628 12.819 o 11 2 6 0.612 -11.335 56.206 14.438 o 11 2 7 0.819 18.712 34.939 37.352 o 11 2 8 416.621 478.783 57.751 13.460 o 11 2 9 47.666 77.692 29.167 53.444 o 11 2 10 10.547 20.399 24.685 74.790 o 11 2 11 48.328 50.436 46.713 20.887 o 11 2 12 21.394 43.214 25.002 72.822 o 11 2 13 0.744 44.498 27.505 60.203 o 11 2 14 0.252 -24.954 27.562 60.044 o 11 2 15 137.516 134.641 37.727 31.895 o 11 2 16 3.324 -7.463 60.004 12.668 o 11 3 0 112.941 86.823 24.959 72.766 o 11 3 1 1.596 -20.508 34.179 39.044 o 11 3 2 194.005 191.901 48.616 19.204 o 11 3 3 36.046 19.635 19.898 115.008 o 11 3 4 13.194 -5.092 17.479 149.261 o 11 3 5 0.831 12.376 20.004 113.911 o 11 3 6 31.454 47.537 54.308 15.458 o 11 3 7 122.950 105.896 92.670 5.309 o 11 3 8 56.636 23.063 41.017 27.099 o 11 3 9 0.987 -26.152 21.854 95.508 o 11 3 10 36.537 36.166 25.363 70.781 o 11 3 11 1.621 37.864 25.074 72.443 o 11 3 12 44.908 58.275 26.914 62.800 o 11 3 13 0.340 15.447 25.002 72.929 o 11 3 14 8.497 50.956 48.611 19.291 o 11 3 15 41.724 80.513 37.978 31.564 o 11 4 0 71.826 31.679 69.501 9.441 o 11 4 1 361.591 290.930 44.442 22.800 o 11 4 2 15.731 23.926 18.125 138.582 o 11 4 3 69.094 84.232 22.673 88.171 o 11 4 4 273.572 320.288 42.094 25.364 o 11 4 5 79.591 45.691 22.544 89.428 o 11 4 6 16.534 7.496 20.325 110.354 o 11 4 7 12.432 -18.498 21.647 97.327 o 11 4 8 0.243 -13.948 21.103 102.423 o 11 4 9 208.434 183.305 38.357 30.763 o 11 4 10 27.736 -23.364 23.546 82.251 o 11 4 11 0.459 -41.677 69.498 9.444 o 11 4 12 201.869 273.465 44.678 22.631 o 11 4 13 116.621 82.123 33.689 40.059 o 11 4 14 36.244 75.956 40.257 28.102 o 11 4 15 14.521 -48.127 25.846 68.275 o 11 5 0 421.719 484.893 59.638 12.631 o 11 5 1 75.799 33.401 19.749 116.543 o 11 5 2 22.815 -2.706 20.888 104.519 o 11 5 3 204.923 167.330 27.433 59.790 o 11 5 4 376.530 343.995 41.719 25.725 o 11 5 5 164.525 203.604 31.749 44.706 o 11 5 6 8.307 -4.403 37.597 32.267 o 11 5 7 151.177 135.571 31.156 46.648 o 11 5 8 220.795 298.302 40.938 26.856 o 11 5 9 51.826 59.663 46.333 21.227 o 11 5 10 1.123 23.437 20.700 106.319 o 11 5 11 6.722 2.221 21.876 95.300 o 11 5 13 45.651 119.251 56.967 14.036 o 11 5 14 7.567 21.555 45.573 21.957 o 11 6 0 81.782 74.763 21.561 97.494 o 11 6 1 34.108 50.899 20.888 104.163 o 11 6 2 450.403 487.717 56.599 13.992 o 11 6 3 294.157 231.926 39.502 28.905 o 11 6 4 288.885 283.156 33.613 39.569 o 11 6 5 0.686 -16.750 27.343 61.006 o 11 6 6 102.300 107.954 23.910 79.115 o 11 6 7 13.788 38.728 18.409 134.178 o 11 6 8 111.591 12.645 44.056 23.491 o 11 6 9 37.932 -0.760 25.065 72.579 o 11 6 10 112.050 60.377 48.993 18.983 o 11 6 11 277.585 235.672 41.019 26.830 o 11 6 12 40.932 76.220 34.940 37.284 o 11 6 13 184.076 213.823 48.654 19.161 o 11 7 0 146.495 210.659 75.960 7.889 o 11 7 1 352.471 480.553 69.977 9.219 o 11 7 2 57.260 71.301 39.118 29.759 o 11 7 3 51.797 37.978 60.765 12.349 o 11 7 4 74.070 42.840 26.965 62.591 o 11 7 5 0.240 40.256 15.191 196.818 o 11 7 6 44.773 22.027 19.749 116.720 o 11 7 7 41.303 11.275 18.296 136.062 o 11 7 8 51.431 80.514 60.765 12.344 o 11 7 9 0.787 29.647 52.408 16.602 o 11 7 10 1.265 3.774 28.483 56.218 o 11 7 11 9.890 41.797 24.424 76.325 o 11 8 0 2.671 -12.529 28.640 55.609 o 11 8 1 0.022 9.222 32.974 41.943 o 11 8 2 0.300 11.908 60.384 12.509 o 11 8 3 42.953 20.318 9.643 486.679 o 11 8 4 0.242 81.271 54.687 15.239 o 11 8 5 6.594 10.959 22.786 87.804 o 11 8 6 0.010 29.439 41.395 26.608 o 11 8 7 4.811 19.686 18.544 132.465 o 11 8 8 2.222 -3.631 36.838 33.612 o 11 8 9 170.217 217.337 71.403 8.924 o 11 8 10 2.133 -18.989 23.546 82.272 o 11 9 0 20.527 17.218 52.409 16.604 o 11 9 1 2.895 -23.277 49.750 18.429 o 11 9 2 30.635 35.439 47.092 20.558 o 11 9 3 26.292 55.322 13.494 248.189 o 11 9 4 66.184 74.700 16.140 173.215 o 11 9 5 98.279 104.371 21.730 95.665 o 11 9 6 16.404 28.103 17.470 149.088 o 11 9 7 16.171 -12.153 18.229 137.230 o 11 10 0 169.689 295.487 88.114 5.860 o 11 10 1 7.138 -10.634 47.092 20.568 o 11 10 2 47.906 60.005 57.727 13.680 o 11 10 3 102.308 119.181 20.246 109.813 o 12 0 0 371.927 336.542 76.729 7.708 o 12 0 4 0.222 -0.760 31.141 47.034 o 12 0 6 9.851 26.584 38.737 30.384 o 12 0 8 219.090 233.205 61.530 11.999 o 12 0 10 175.106 190.662 49.374 18.624 o 12 1 0 53.349 23.097 28.863 54.695 o 12 1 1 377.365 378.257 86.187 6.112 o 12 1 2 187.486 214.279 65.707 10.533 o 12 1 3 18.888 18.015 46.333 21.243 o 12 1 4 43.111 82.262 47.852 19.895 o 12 1 5 194.464 204.384 36.299 34.281 o 12 1 6 0.061 43.294 35.699 35.762 o 12 1 7 12.491 -7.140 25.304 71.230 o 12 1 8 11.357 27.460 27.681 59.473 o 12 1 9 0.000 -33.687 37.977 31.626 o 12 1 10 0.053 -9.530 70.638 9.141 o 12 1 11 307.917 425.324 57.205 13.766 o 12 2 0 60.279 66.989 62.284 11.751 o 12 2 1 2.708 15.514 21.736 96.471 o 12 2 2 14.452 3.106 47.092 20.567 o 12 2 3 131.658 149.481 33.422 40.554 o 12 2 4 237.889 230.444 39.789 28.521 o 12 2 5 85.722 64.316 85.832 6.190 o 12 2 6 427.779 348.110 51.242 17.146 o 12 2 7 92.070 71.717 30.003 50.505 o 12 2 8 1.547 21.697 28.087 57.783 o 12 2 9 6.720 -24.269 27.789 59.064 o 12 2 10 0.815 32.074 27.887 58.594 o 12 2 11 59.605 64.218 32.093 44.187 o 12 3 0 0.003 -2.495 21.253 100.981 o 12 3 1 18.684 29.353 22.643 88.822 o 12 3 2 38.705 64.427 24.309 76.914 o 12 3 3 26.695 37.195 53.548 15.901 o 12 3 4 18.949 57.080 24.958 73.032 o 12 3 5 10.934 -10.458 23.457 82.892 o 12 3 6 93.500 63.805 29.168 53.449 o 12 3 7 24.779 45.133 47.852 19.909 o 12 3 8 194.001 180.216 58.870 13.121 o 12 3 9 101.589 60.940 35.321 36.488 o 12 3 10 3.644 -56.206 43.294 24.335 o 12 4 0 67.497 83.811 20.132 111.652 o 12 4 1 40.153 41.141 20.448 108.749 o 12 4 2 86.237 125.623 28.517 55.709 o 12 4 3 142.038 160.898 32.666 42.402 o 12 4 4 43.164 34.571 23.486 82.520 o 12 4 5 0.049 3.084 47.851 19.920 o 12 4 6 187.908 117.505 107.865 3.919 o 12 4 7 80.495 83.506 58.867 13.151 o 12 4 8 81.884 74.625 60.386 12.499 o 12 4 9 12.338 68.966 26.669 63.948 o 12 5 0 98.228 78.879 28.505 55.906 o 12 5 1 135.112 45.241 46.113 21.430 o 12 5 2 145.191 97.308 27.988 57.874 o 12 5 3 126.559 126.371 50.893 17.570 o 12 5 4 1.300 53.303 22.074 93.338 o 12 5 5 84.420 70.640 25.066 72.271 o 12 5 6 60.967 45.379 25.878 67.948 o 12 5 7 46.644 74.592 74.817 8.145 o 12 5 8 3.618 26.584 27.344 60.955 o 12 6 0 4.255 28.955 38.261 31.143 o 12 6 1 26.951 38.654 40.122 28.316 o 12 6 2 9.971 -36.458 16.710 163.326 o 12 6 3 44.062 69.120 23.546 81.920 o 12 6 4 0.008 36.458 20.508 108.231 o 12 6 5 81.008 55.309 22.673 88.356 o 12 6 6 0.166 23.583 25.065 72.542 o 12 7 0 58.851 68.081 10.343 416.646 o 12 7 1 291.077 296.941 27.072 60.217 o 12 7 2 145.959 121.722 42.134 25.606 o 12 7 3 43.441 71.164 63.043 11.470 o 12 7 4 6.178 37.597 20.508 108.210 o 13 0 0 94.609 124.162 44.056 23.434 o 13 0 2 141.635 106.343 50.893 17.576 o 13 1 0 3.267 -4.729 18.840 128.505 o 13 1 1 380.883 382.804 82.046 6.740 o 13 1 2 26.715 -4.763 61.524 12.050 o 13 2 0 0.110 6.423 16.661 164.238 o 13 2 1 31.496 64.850 25.074 72.313 o ; _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+1/2,-z+1/2 3 -x,-y,-z 4 x,-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_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_group N1 N 0.50429(16) 0.81193(10) 0.64808(6) 0.0344(5) Uani 1.000000 . . . . N2 N 0.44814(17) 0.54303(10) 0.57514(6) 0.0351(5) Uani 1.000000 . . . . C1 C 0.6507(3) 1.14223(15) 0.75566(9) 0.0594(8) Uani 1.000000 . . . . H1a H 0.6817(12) 1.0935(6) 0.77916(18) 0.0891(12) Uiso 1.000000 GR . . . H1b H 0.6833(12) 1.2013(5) 0.7690(3) 0.0891(12) Uiso 1.000000 GR . . . H1c H 0.5530(3) 1.1427(10) 0.75248(13) 0.0891(12) Uiso 1.000000 GR . . . C2 C 0.6990(2) 1.12693(13) 0.70782(9) 0.0414(6) Uani 1.000000 . . . . C3 C 0.6547(2) 1.04123(13) 0.69138(8) 0.0383(6) Uani 1.000000 . . . . C4 C 0.7297(2) 0.97107(13) 0.69400(8) 0.0408(6) Uani 1.000000 . . . . H4 H 0.8233(2) 0.97874(13) 0.70710(8) 0.0489(7) Uiso 1.000000 R . . . C5 C 0.6902(2) 0.89197(13) 0.68061(8) 0.0389(6) Uani 1.000000 . . . . H5 H 0.7517(2) 0.83946(13) 0.68226(8) 0.0467(7) Uiso 1.000000 R . . . C6 C 0.5695(2) 0.88258(12) 0.66508(8) 0.0352(5) Uani 1.000000 . . . . C7 C 0.5362(2) 0.72770(12) 0.64741(8) 0.0332(5) Uani 1.000000 . . . . C8 C 0.4724(2) 0.67642(12) 0.61350(7) 0.0332(5) Uani 1.000000 . . . . C9 C 0.5140(2) 0.59349(12) 0.60712(7) 0.0332(5) Uani 1.000000 . . . . C10 C 0.4584(2) 0.45706(13) 0.56523(8) 0.0366(6) Uani 1.000000 . . . . C11 C 0.3791(2) 0.43776(13) 0.52650(8) 0.0358(6) Uani 1.000000 . . . . C12 C 0.3670(2) 0.35657(13) 0.51033(8) 0.0406(6) Uani 1.000000 . . . . H12 H 0.3061(2) 0.34325(13) 0.48023(8) 0.0488(7) Uiso 1.000000 R . . . C13 C 0.4323(2) 0.29236(13) 0.53238(9) 0.0436(6) Uani 1.000000 . . . . C14 C 0.5400(3) 0.15878(16) 0.51539(12) 0.0784(10) Uani 1.000000 . . . . H14a H 0.5267(3) 0.0947(4) 0.5055(7) 0.1175(15) Uiso 1.000000 GR . . . H14b H 0.5898(8) 0.1902(8) 0.4898(5) 0.1175(15) Uiso 1.000000 GR . . . H14c H 0.5902(8) 0.1619(11) 0.5487(2) 0.1175(15) Uiso 1.000000 GR . . . C15 C 0.6514(3) 1.19491(14) 0.67393(10) 0.0633(8) Uani 1.000000 . . . . H15a H 0.5538(3) 1.1965(7) 0.6729(5) 0.0950(13) Uiso 1.000000 GR . . . H15b H 0.6872(13) 1.2543(2) 0.6854(4) 0.0950(13) Uiso 1.000000 GR . . . H15c H 0.6798(13) 1.1816(6) 0.63969(17) 0.0950(13) Uiso 1.000000 GR . . . C16 C 0.4934(2) 0.95261(12) 0.66029(8) 0.0349(5) Uani 1.000000 . . . . C17 C 0.5346(2) 1.03083(13) 0.67404(8) 0.0393(6) Uani 1.000000 . . . . H17 H 0.4738(2) 1.08369(13) 0.67134(8) 0.0471(7) Uiso 1.000000 R . . . C18 C 0.3796(2) 0.92522(13) 0.63741(8) 0.0357(5) Uani 1.000000 . . . . C19 C 0.3937(2) 0.84022(13) 0.62830(7) 0.0340(5) Uani 1.000000 . . . . C20 C 0.3108(2) 0.79411(13) 0.60080(8) 0.0343(5) Uani 1.000000 . . . . B21 B 0.3582(2) 0.70929(15) 0.58603(9) 0.0340(6) Uani 1.000000 . . . . C22 C 0.3073(2) 0.65391(13) 0.54631(8) 0.0356(5) Uani 1.000000 . . . . C23 C 0.2151(2) 0.67143(14) 0.51144(8) 0.0399(6) Uani 1.000000 . . . . H23 H 0.1753(2) 0.73300(14) 0.51050(8) 0.0478(7) Uiso 1.000000 R . . . C24 C 0.1725(2) 0.61392(14) 0.47819(8) 0.0408(6) Uani 1.000000 D U . . C25 C 0.2224(2) 0.53351(14) 0.47973(8) 0.0415(6) Uani 1.000000 . . . . H25 H 0.1892(2) 0.48717(14) 0.45475(8) 0.0498(7) Uiso 1.000000 R . . . C26 C 0.3141(2) 0.51318(13) 0.51316(8) 0.0353(6) Uani 1.000000 . . . . C27 C 0.5234(2) 0.39352(13) 0.58817(9) 0.0468(7) Uani 1.000000 . . . . H27 H 0.5841(2) 0.40653(13) 0.61842(9) 0.0562(8) Uiso 1.000000 R . . . C28 C 0.5088(2) 0.31302(14) 0.57137(9) 0.0514(7) Uani 1.000000 . . . . H28 H 0.5593(2) 0.26358(14) 0.58938(9) 0.0616(8) Uiso 1.000000 R . . . C29 C 0.3478(3) 0.15656(17) 0.55540(12) 0.0876(12) Uani 1.000000 . . . . H29a H 0.2592(7) 0.1840(9) 0.5568(5) 0.1314(17) Uiso 1.000000 GR . . . H29b H 0.3386(18) 0.0917(3) 0.5466(4) 0.1314(17) Uiso 1.000000 GR . . . H29c H 0.3971(10) 0.1627(11) 0.58877(18) 0.1314(17) Uiso 1.000000 GR . . . C30 C 0.3474(3) 0.19060(16) 0.47111(11) 0.0827(11) Uani 1.000000 . . . . H30a H 0.2553(6) 0.2114(12) 0.4732(2) 0.1240(17) Uiso 1.000000 GR . . . H30b H 0.3906(11) 0.2271(11) 0.44561(18) 0.1240(17) Uiso 1.000000 GR . . . H30c H 0.3475(18) 0.1261(3) 0.4611(4) 0.1240(17) Uiso 1.000000 GR . . . C31 C 0.6198(2) 0.56505(13) 0.63200(8) 0.0366(6) Uani 1.000000 . . . . H31 H 0.6612(2) 0.50654(13) 0.62329(8) 0.0439(7) Uiso 1.000000 R . . . C32 C 0.6695(2) 0.61376(13) 0.66778(8) 0.0352(5) Uani 1.000000 . . . . C33 C 0.7768(2) 0.59159(13) 0.70139(8) 0.0358(6) Uani 1.000000 . . . . C34 C 0.7650(2) 0.65664(13) 0.73908(8) 0.0372(6) Uani 1.000000 . . . . C35 C 0.6757(2) 0.71515(13) 0.72539(8) 0.0364(6) Uani 1.000000 . . . . C36 C 0.6420(2) 0.77484(14) 0.75748(8) 0.0431(6) Uani 1.000000 . . . . H36 H 0.5702(2) 0.81883(14) 0.74815(8) 0.0517(7) Uiso 1.000000 R . . . C37 C 0.7020(3) 0.77680(16) 0.80152(9) 0.0552(7) Uani 1.000000 . . . . H37 H 0.6762(3) 0.82261(16) 0.82655(9) 0.0663(9) Uiso 1.000000 R . . . C38 C 0.7946(3) 0.72083(16) 0.81385(9) 0.0602(8) Uani 1.000000 . . . . H38 H 0.8425(3) 0.72472(16) 0.84783(9) 0.0722(9) Uiso 1.000000 R . . . C39 C 0.8257(2) 0.65984(15) 0.78256(9) 0.0514(7) Uani 1.000000 . . . . H39 H 0.8966(2) 0.61540(15) 0.79217(9) 0.0617(8) Uiso 1.000000 R . . . C40 C 0.6240(2) 0.69225(12) 0.67879(7) 0.0335(5) Uani 1.000000 . . . . C41 C 0.8983(2) 0.59793(14) 0.67983(8) 0.0408(6) Uani 1.000000 . . . . C42 C 0.9692(2) 0.52766(14) 0.69036(8) 0.0424(6) Uani 1.000000 . . . . C43 C 1.0844(3) 0.52026(18) 0.67470(10) 0.0606(8) Uani 1.000000 . . . . H43 H 1.1392(3) 0.46587(18) 0.68325(10) 0.0727(9) Uiso 1.000000 R . . . C44 C 1.1282(3) 0.5834(2) 0.64797(12) 0.0796(9) Uani 1.000000 . . . . H44 H 1.2180(3) 0.5784(2) 0.63526(12) 0.0956(11) Uiso 1.000000 R . . . C45 C 1.0578(3) 0.6531(2) 0.63737(12) 0.0860(11) Uani 1.000000 . . . . H45 H 1.0932(3) 0.7020(2) 0.61637(12) 0.1033(13) Uiso 1.000000 R . . . C46 C 0.9423(3) 0.66109(17) 0.65327(11) 0.0680(9) Uani 1.000000 . . . . H46 H 0.8880(3) 0.71583(17) 0.64498(11) 0.0816(10) Uiso 1.000000 R . . . C47 C 0.8986(2) 0.47011(13) 0.71711(8) 0.0401(6) Uani 1.000000 . . . . C48 C 0.7838(2) 0.50443(13) 0.72124(8) 0.0371(6) Uani 1.000000 . . . . C49 C 0.6959(3) 0.46049(14) 0.74333(8) 0.0491(7) Uani 1.000000 . . . . H49 H 0.6059(3) 0.48602(14) 0.74575(8) 0.0589(8) Uiso 1.000000 R . . . C50 C 0.7259(3) 0.38334(15) 0.76219(9) 0.0622(8) Uani 1.000000 . . . . H50 H 0.6580(3) 0.34784(15) 0.77897(9) 0.0746(10) Uiso 1.000000 R . . . C51 C 0.8413(3) 0.35102(15) 0.75990(9) 0.0610(8) Uani 1.000000 . . . . H51 H 0.8635(3) 0.29177(15) 0.77619(9) 0.0731(10) Uiso 1.000000 R . . . C52 C 0.9295(3) 0.39343(15) 0.73698(9) 0.0548(7) Uani 1.000000 . . . . H52 H 1.0193(3) 0.36755(15) 0.73468(9) 0.0657(9) Uiso 1.000000 R . . . C53 C 0.3566(2) 0.57455(13) 0.54471(8) 0.0350(5) Uani 1.000000 . . . . C54 C 0.1218(4) 0.6285(3) 0.39286(12) 0.0675(13) Uani 0.809(7) . U P 1 H54a H 0.0526(7) 0.6462(14) 0.36663(13) 0.101(2) Uiso 0.809(7) GR . P 1 H54b H 0.1995(12) 0.6684(11) 0.3907(3) 0.101(2) Uiso 0.809(7) GR . P 1 H54c H 0.148(2) 0.5649(4) 0.3874(3) 0.101(2) Uiso 0.809(7) GR . P 1 C55 C 0.0286(5) 0.7273(3) 0.44511(17) 0.094(2) Uani 0.809(7) . U P 1 H55a H 0.1037(8) 0.7690(3) 0.4416(12) 0.142(3) Uiso 0.809(7) GR . P 1 H55b H -0.041(2) 0.7396(7) 0.4180(7) 0.142(3) Uiso 0.809(7) GR . P 1 H55c H -0.008(3) 0.7366(6) 0.4785(5) 0.142(3) Uiso 0.809(7) GR . P 1 C56 C -0.0359(4) 0.5804(3) 0.4442(2) 0.0874(17) Uani 0.809(7) . U P 1 H56a H -0.0705(16) 0.5859(13) 0.4781(4) 0.131(3) Uiso 0.809(7) GR . P 1 H56b H -0.1054(11) 0.5977(12) 0.4180(7) 0.131(3) Uiso 0.809(7) GR . P 1 H56c H -0.0088(7) 0.5170(4) 0.4387(10) 0.131(3) Uiso 0.809(7) GR . P 1 C57 C 0.2014(2) 0.83546(13) 0.58795(8) 0.0367(6) Uani 1.000000 . . . . H57 H 0.1323(2) 0.80220(13) 0.56691(8) 0.0440(7) Uiso 1.000000 R . . . C58 C 0.1772(2) 0.91710(13) 0.60090(8) 0.0366(6) Uani 1.000000 D U . . C59 C 0.2701(2) 0.96312(13) 0.62444(8) 0.0382(6) Uani 1.000000 . . . . H59 H 0.2561(2) 1.02807(13) 0.63243(8) 0.0458(7) Uiso 1.000000 R . . . C60 C 0.0510(2) 0.95369(14) 0.59130(9) 0.0445(6) Uani 1.000000 D U . . C61 C -0.0124(5) 0.9484(5) 0.6370(2) 0.099(2) Uani 0.720(9) . U P 1 H61a H -0.0976(16) 0.9810(19) 0.6332(5) 0.148(4) Uiso 0.720(9) GR . P 1 H61b H -0.029(3) 0.8841(5) 0.6451(7) 0.148(4) Uiso 0.720(9) GR . P 1 H61c H 0.0444(15) 0.976(2) 0.6646(3) 0.148(4) Uiso 0.720(9) GR . P 1 C62 C -0.0241(5) 0.9086(4) 0.5542(3) 0.087(2) Uani 0.720(9) . U P 1 H62a H 0.0246(13) 0.9055(18) 0.5231(4) 0.130(3) Uiso 0.720(9) GR . P 1 H62b H -0.043(3) 0.8465(8) 0.5658(5) 0.130(3) Uiso 0.720(9) GR . P 1 H62c H -0.1083(13) 0.9412(12) 0.5468(9) 0.130(3) Uiso 0.720(9) GR . P 1 C63 C 0.0552(5) 1.0464(2) 0.5799(3) 0.0729(18) Uani 0.720(9) . U P 1 H63a H 0.102(2) 1.0791(4) 0.6083(5) 0.109(3) Uiso 0.720(9) GR . P 1 H63b H 0.102(2) 1.0554(3) 0.5487(6) 0.109(3) Uiso 0.720(9) GR . P 1 H63c H -0.0359(5) 1.0701(5) 0.5746(11) 0.109(3) Uiso 0.720(9) GR . P 1 C64 C 0.8380(2) 1.13267(14) 0.71127(10) 0.0546(7) Uani 1.000000 . . . . H64a H 0.8651(2) 1.1954(3) 0.7200(5) 0.0819(11) Uiso 1.000000 GR . . . H64b H 0.8745(2) 1.0909(7) 0.7379(4) 0.0819(11) Uiso 1.000000 GR . . . H64c H 0.8718(2) 1.1158(9) 0.67840(18) 0.0819(11) Uiso 1.000000 GR . . . C66 C 0.4167(3) 0.20086(14) 0.51858(10) 0.0514(7) Uani 1.000000 . . . . C65 C 0.0723(2) 0.63704(16) 0.44126(9) 0.0521(7) Uani 1.000000 D U . . C63A C 0.0318(13) 1.0370(8) 0.6093(8) 0.089(5) Uani 0.280(9) D U P 2 H63d H 0.049(8) 1.0370(15) 0.6465(8) 0.133(7) Uiso 0.280(9) GR . P 2 H63e H 0.093(6) 1.0799(13) 0.594(2) 0.133(7) Uiso 0.280(9) GR . P 2 H63f H -0.061(3) 1.056(2) 0.601(3) 0.133(7) Uiso 0.280(9) GR . P 2 C61A C -0.0439(10) 0.8980(8) 0.6141(5) 0.069(4) Uani 0.280(9) D U P 2 H61d H -0.016(3) 0.889(4) 0.6503(8) 0.103(6) Uiso 0.280(9) GR . P 2 H61e H -0.1313(17) 0.928(2) 0.611(2) 0.103(6) Uiso 0.280(9) GR . P 2 H61f H -0.049(5) 0.8386(18) 0.5968(17) 0.103(6) Uiso 0.280(9) GR . P 2 C62A C 0.0174(15) 0.9463(12) 0.5386(4) 0.086(5) Uani 0.280(9) D U P 2 H62d H 0.071(5) 0.990(4) 0.5202(5) 0.129(7) Uiso 0.280(9) GR . P 2 H62e H 0.035(7) 0.8840(18) 0.5273(7) 0.129(7) Uiso 0.280(9) GR . P 2 H62f H -0.077(2) 0.960(5) 0.5316(5) 0.129(7) Uiso 0.280(9) GR . P 2 C55A C -0.0340(13) 0.6786(11) 0.4673(6) 0.064(5) Uani 0.191(7) D U P 2 H55d H -0.004(3) 0.737(3) 0.482(3) 0.097(7) Uiso 0.191(7) GR . P 2 H55e H -0.111(3) 0.688(5) 0.4431(9) 0.097(7) Uiso 0.191(7) GR . P 2 H55f H -0.059(6) 0.638(3) 0.495(2) 0.097(7) Uiso 0.191(7) GR . P 2 C56A C 0.0056(18) 0.5561(10) 0.4244(7) 0.069(5) Uani 0.191(7) D U P 2 H56d H -0.075(6) 0.5722(10) 0.403(3) 0.104(7) Uiso 0.191(7) GR . P 2 H56e H 0.065(4) 0.519(4) 0.404(3) 0.104(7) Uiso 0.191(7) GR . P 2 H56f H -0.019(9) 0.521(3) 0.4540(7) 0.104(7) Uiso 0.191(7) GR . P 2 C54A C 0.1222(17) 0.6904(15) 0.4060(7) 0.096(6) Uani 0.191(7) D U P 2 H54d H 0.196(8) 0.659(4) 0.391(4) 0.144(9) Uiso 0.191(7) GR . P 2 H54e H 0.052(4) 0.704(7) 0.379(3) 0.144(9) Uiso 0.191(7) GR . P 2 H54f H 0.155(12) 0.747(4) 0.4219(12) 0.144(9) Uiso 0.191(7) GR . P 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0317(11) 0.0321(10) 0.0384(11) -0.0015(9) -0.0036(9) -0.0024(8) N2 0.0358(12) 0.0335(10) 0.0350(11) -0.0019(9) -0.0042(9) -0.0030(8) C1 0.059(2) 0.0535(16) 0.0658(19) -0.0056(14) 0.0056(15) -0.0164(14) C2 0.0374(15) 0.0329(12) 0.0527(16) -0.0010(11) -0.0043(12) -0.0022(11) C3 0.0321(14) 0.0335(12) 0.0486(15) -0.0026(11) -0.0031(11) -0.0037(11) C4 0.0305(14) 0.0353(13) 0.0557(16) -0.0032(11) -0.0031(11) -0.0026(11) C5 0.0304(14) 0.0312(12) 0.0545(15) 0.0001(11) -0.0017(11) -0.0029(11) C6 0.0282(13) 0.0335(12) 0.0437(14) -0.0019(11) 0.0004(11) -0.0006(10) C7 0.0306(13) 0.0329(12) 0.0353(13) -0.0002(10) -0.0029(10) -0.0036(10) C8 0.0311(13) 0.0323(12) 0.0355(13) 0.0000(10) -0.0031(10) -0.0015(10) C9 0.0340(14) 0.0312(12) 0.0339(13) -0.0026(10) -0.0011(11) -0.0018(10) C10 0.0368(14) 0.0335(12) 0.0389(14) -0.0022(11) -0.0020(11) -0.0001(10) C11 0.0373(14) 0.0344(12) 0.0353(13) -0.0061(11) -0.0012(11) -0.0027(10) C12 0.0435(16) 0.0364(13) 0.0418(15) -0.0077(11) 0.0009(12) -0.0040(11) C13 0.0484(16) 0.0340(13) 0.0486(16) -0.0036(12) 0.0040(13) -0.0025(11) C14 0.087(3) 0.0478(16) 0.102(3) 0.0018(16) 0.018(2) -0.0166(16) C15 0.068(2) 0.0397(14) 0.080(2) -0.0103(14) -0.0145(16) 0.0099(14) C16 0.0300(13) 0.0321(12) 0.0422(14) -0.0037(10) 0.0005(11) -0.0039(10) C17 0.0331(14) 0.0313(12) 0.0530(15) -0.0005(11) -0.0000(12) -0.0050(11) C18 0.0306(14) 0.0336(12) 0.0426(14) -0.0021(10) 0.0001(11) -0.0027(10) C19 0.0294(13) 0.0346(12) 0.0376(13) -0.0024(10) -0.0015(11) -0.0025(10) C20 0.0308(14) 0.0333(12) 0.0382(13) -0.0017(10) -0.0012(11) -0.0021(10) B21 0.0337(16) 0.0323(13) 0.0353(15) -0.0024(12) -0.0031(12) -0.0051(11) C22 0.0316(14) 0.0383(13) 0.0360(14) 0.0006(11) -0.0044(11) -0.0039(10) C23 0.0381(15) 0.0411(13) 0.0391(14) 0.0028(11) -0.0061(11) -0.0053(11) C24 0.0373(14) 0.0469(14) 0.0371(14) 0.0030(11) -0.0055(10) -0.0078(11) C25 0.0402(15) 0.0461(14) 0.0370(14) -0.0030(12) -0.0060(11) -0.0068(11) C26 0.0338(14) 0.0368(12) 0.0346(13) -0.0029(11) -0.0022(11) -0.0034(10) C27 0.0549(17) 0.0352(13) 0.0482(16) -0.0002(12) -0.0125(13) -0.0023(12) C28 0.0598(19) 0.0334(13) 0.0588(18) -0.0011(12) -0.0106(14) 0.0020(12) C29 0.115(3) 0.0529(17) 0.099(3) -0.0328(19) 0.039(2) 0.0002(17) C30 0.120(3) 0.0429(16) 0.081(2) -0.0205(17) -0.018(2) -0.0134(15) C31 0.0352(14) 0.0334(12) 0.0402(14) 0.0011(11) -0.0049(11) -0.0056(10) C32 0.0321(14) 0.0340(12) 0.0388(14) -0.0019(10) -0.0033(11) -0.0030(10) C33 0.0322(14) 0.0347(12) 0.0393(14) -0.0013(10) -0.0047(11) 0.0017(10) C34 0.0371(14) 0.0358(12) 0.0372(14) -0.0015(11) -0.0083(11) -0.0012(10) C35 0.0362(14) 0.0361(12) 0.0359(14) -0.0040(11) -0.0051(11) -0.0025(10) C36 0.0447(16) 0.0409(13) 0.0426(15) -0.0003(11) -0.0044(12) -0.0069(11) C37 0.067(2) 0.0566(16) 0.0409(16) 0.0023(14) -0.0074(14) -0.0134(13) C38 0.072(2) 0.0609(16) 0.0448(17) 0.0066(15) -0.0200(15) -0.0119(14) C39 0.0553(18) 0.0518(15) 0.0442(16) 0.0048(13) -0.0189(13) -0.0052(13) C40 0.0307(13) 0.0338(12) 0.0350(13) 0.0002(10) -0.0038(10) -0.0026(10) C41 0.0339(14) 0.0459(14) 0.0424(15) -0.0081(12) 0.0023(11) 0.0033(11) C42 0.0328(15) 0.0519(15) 0.0420(14) 0.0007(12) -0.0011(12) -0.0083(12) C43 0.0390(17) 0.0759(19) 0.0668(19) -0.0022(15) 0.0034(14) -0.0126(16) C44 0.047(2) 0.110(3) 0.085(2) -0.016(2) 0.0231(18) -0.003(2) C45 0.068(3) 0.094(2) 0.099(3) -0.026(2) 0.028(2) 0.023(2) C46 0.061(2) 0.0641(18) 0.080(2) -0.0147(16) 0.0109(17) 0.0254(16) C47 0.0447(16) 0.0371(13) 0.0374(14) 0.0020(12) -0.0049(11) -0.0021(11) C48 0.0392(15) 0.0363(12) 0.0353(13) -0.0020(11) 0.0002(11) -0.0008(10) C49 0.0575(18) 0.0416(14) 0.0496(16) -0.0087(13) 0.0135(13) -0.0023(12) C50 0.097(3) 0.0366(15) 0.0543(18) -0.0112(16) 0.0176(17) -0.0013(13) C51 0.100(3) 0.0332(14) 0.0480(17) -0.0015(16) -0.0051(17) 0.0019(12) C52 0.069(2) 0.0414(14) 0.0520(17) 0.0125(14) -0.0102(15) -0.0040(13) C53 0.0342(14) 0.0359(13) 0.0342(13) -0.0028(11) -0.0022(11) -0.0011(10) C54 0.070(3) 0.085(3) 0.045(2) 0.004(2) -0.0145(16) 0.0005(18) C55 0.112(4) 0.078(3) 0.085(3) 0.043(2) -0.055(3) -0.020(2) C56 0.047(3) 0.131(4) 0.080(4) -0.010(2) -0.018(2) 0.017(3) C57 0.0319(14) 0.0376(13) 0.0400(14) -0.0002(11) -0.0013(11) -0.0003(10) C58 0.0317(13) 0.0388(13) 0.0391(14) 0.0017(10) -0.0000(10) -0.0008(10) C59 0.0325(14) 0.0347(12) 0.0470(14) 0.0017(11) 0.0003(11) -0.0028(11) C60 0.0334(14) 0.0496(14) 0.0502(15) 0.0035(10) -0.0000(10) 0.0031(11) C61 0.054(3) 0.155(6) 0.089(4) 0.037(3) 0.023(2) 0.026(3) C62 0.055(3) 0.067(3) 0.131(5) 0.015(2) -0.040(3) -0.021(3) C63 0.054(3) 0.049(2) 0.112(5) 0.0069(17) -0.020(3) 0.017(2) C64 0.0431(17) 0.0420(14) 0.078(2) -0.0092(12) 0.0002(14) -0.0092(13) C66 0.0585(19) 0.0334(13) 0.0627(18) -0.0101(13) 0.0081(14) -0.0028(12) C65 0.0473(17) 0.0605(16) 0.0461(16) 0.0098(11) -0.0141(11) -0.0083(11) C63A 0.049(7) 0.074(5) 0.143(13) 0.014(3) -0.002(5) -0.029(4) C61A 0.041(6) 0.091(8) 0.073(8) -0.003(3) -0.002(3) 0.007(4) C62A 0.075(9) 0.116(12) 0.065(5) 0.032(5) -0.011(3) 0.000(3) C55A 0.046(7) 0.076(10) 0.069(9) 0.014(4) -0.013(3) -0.005(5) C56A 0.054(10) 0.087(7) 0.063(11) 0.006(4) -0.021(5) -0.017(4) C54A 0.071(10) 0.138(12) 0.076(9) -0.000(5) -0.015(4) 0.034(5) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_dispersion_source B 0.00156 0.00068 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' N 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -2 0 0 476.45 42 2 0 0 344.67 40.1 -3 0 0 1962.5 158.08 3 0 0 1717.43 157.08 -4 0 0 14.4 10.5 4 0 0 15.2 11.8 -5 0 0 304.17 44.6 5 0 0 365.66 48.8 -6 0 0 1039 100.29 6 0 0 841.12 99.09 7 0 0 968.9 77.79 8 0 0 69.89 8.3 9 0 0 1.1 2.5 10 0 0 0.5 2.9 11 0 0 5.9 3.7 12 0 0 44.3 10.1 13 0 0 21.7 6.2 13 0 0 10.1 6.2 14 0 0 7.4 5.8 14 0 0 -6 6.2 14 -1 0 -1.6 7.2 14 -1 0 -7.5 4.9 13 -1 0 1.3 3.9 13 -1 0 -4.8 5.4 12 -1 0 -0.8 4.7 11 -1 0 9.1 4.8 10 -1 0 35.4 7.3 9 -1 0 7.2 3.4 8 -1 0 -0.8 2.2 7 -1 0 59.19 7.7 6 -1 0 123.59 12.3 5 -1 0 73.09 7.8 4 -1 0 5.9 2.1 3 -1 0 -5 7.7 -3 1 0 7.1 9.3 2 -1 0 1647.94 128.89 1 -1 0 122.49 10.9 -1 1 0 139.09 11 3 1 0 3 5.2 -4 -1 0 5.2 7 4 1 0 3.7 7.3 -5 -1 0 89.39 20.3 5 1 0 77.69 20.1 -6 -1 0 186.98 30.9 6 1 0 162.38 31.6 -7 -1 0 75.29 22.7 7 1 0 44.9 21.1 8 1 0 -0.5 1.7 9 1 0 6.9 3.2 10 1 0 35.7 6.6 11 1 0 1.1 3.7 12 1 0 6.8 4.6 13 1 0 0.5 4 14 1 0 -2.9 4.7 14 1 0 -8.9 6 14 -2 0 6.8 6.7 14 -2 0 4.8 6.7 13 -2 0 1 5.6 13 -2 0 -0.9 4.1 12 -2 0 0.4 4.9 11 -2 0 -0.2 4.5 10 -2 0 1.5 3.4 9 -2 0 1.7 2.9 8 -2 0 14.5 4.3 7 -2 0 -1 1.9 6 -2 0 197.98 18.5 5 -2 0 35 5.7 4 -2 0 378.76 31.8 3 -2 0 4.7 2.2 2 -2 0 345.87 27 -2 2 0 307.47 26.8 1 -2 0 3137.89 256.27 -1 2 0 2951.2 254.17 0 -2 0 493.85 38.9 0 -2 0 499.75 38.9 0 2 0 477.25 38.9 -1 -2 0 2939.01 229.18 1 2 0 2732.13 227.98 -5 -2 0 35 8.4 5 2 0 21.5 7.7 -6 -2 0 206.98 25 6 2 0 189.28 25.4 -7 -2 0 -2.9 8.7 7 2 0 6.1 9 9 2 0 -1.5 1.9 10 2 0 3.3 2.6 11 2 0 20.3 4.9 12 2 0 16.8 5.1 13 2 0 -1.5 3.7 13 2 0 5.8 4.8 14 2 0 -8.2 4.2 14 2 0 1.4 6 14 -3 0 6.8 8.6 14 -3 0 4.8 6.4 13 -3 0 -9.7 5.7 13 -3 0 5.1 4.4 12 -3 0 -2.1 5.1 12 -3 0 -5 3.6 11 -3 0 10 6.1 10 -3 0 81.99 11.5 9 -3 0 11.4 5 8 -3 0 12.5 4.5 7 -3 0 43.6 7.7 6 -3 0 200.48 19.2 5 -3 0 87.69 9.8 4 -3 0 174.88 16.4 3 -3 0 10.3 3 2 -3 0 1.9 1.8 -2 3 0 1.3 1.7 1 -3 0 2771.32 202.38 -1 3 0 2406.56 202.18 0 -3 0 -0.8 1 0 -3 0 1.1 1 0 3 0 0.5 1.2 -1 -3 0 2573.24 199.18 1 3 0 2548.84 199.38 2 3 0 1.4 0.5 2 3 0 1.3 0.5 10 3 0 80.39 8.8 11 3 0 12.3 3.9 12 3 0 5.1 3.3 13 3 0 0.6 3.5 13 3 0 7.6 4.7 14 3 0 -2.1 5.5 14 3 0 7.6 4.7 14 -4 0 10.1 7.4 14 -4 0 -0.6 6 13 -4 0 7 6.1 13 -4 0 -8.3 6 12 -4 0 7.3 5.1 12 -4 0 16.4 6.7 11 -4 0 17.1 6.5 10 -4 0 8.4 5 9 -4 0 54.39 11.4 8 -4 0 -6.5 2.9 7 -4 0 8.6 4.4 6 -4 0 44.8 7.9 5 -4 0 1.6 22.2 -5 4 0 -11.4 21 4 -4 0 480.75 40.7 3 -4 0 177.68 19.2 -3 4 0 259.67 20.1 2 -4 0 22.8 4.4 -2 4 0 19.6 4.3 1 -4 0 155.48 14.6 1 -4 0 154.08 14.3 -1 4 0 171.08 14.8 0 -4 0 2431.26 190.68 0 -4 0 2370.76 190.68 0 4 0 2515.15 190.98 -1 -4 0 156.18 13.1 -1 -4 0 153.18 13.3 1 4 0 149.88 13.3 1 4 0 155.18 13.5 2 4 0 24 3 2 4 0 24.1 2.8 3 4 0 208.88 16.7 3 4 0 215.38 16.8 10 4 0 -2.3 1.8 11 4 0 -1.2 2.7 12 4 0 10.8 3.5 13 4 0 -1.3 3.8 13 4 0 3.9 3.1 14 4 0 -1 3.7 14 4 0 5.7 5.1 13 -5 0 -14 7 13 -5 0 3.9 6 12 -5 0 -2.4 6.3 12 -5 0 20.5 7.4 11 -5 0 75.89 13.5 10 -5 0 -0.6 5.4 9 -5 0 1 4.2 8 -5 0 30.7 8.3 7 -5 0 32.5 7.3 6 -5 0 -0.1 2.4 5 -5 0 21.2 5.5 4 -5 0 107.39 12 3 -5 0 32.8 5.9 -3 5 0 27.8 5.6 2 -5 0 112.89 11.7 -2 5 0 112.79 11.7 1 -5 0 121.59 11.6 1 -5 0 132.39 12 -1 5 0 100.39 11.5 0 -5 0 1.5 1.7 0 -5 0 0.7 1.4 0 5 0 0.1 1.5 -1 -5 0 120.49 11.1 -1 -5 0 130.39 11.3 1 5 0 126.49 11.5 1 5 0 117.49 11.6 -2 -5 0 109.89 9.4 -2 -5 0 112.29 9.5 2 5 0 109.49 10.3 2 5 0 119.59 10.3 3 5 0 27.6 3.3 3 5 0 27 3.2 4 5 0 120.59 9.3 4 5 0 108.29 9.3 11 5 0 60.19 6.6 12 5 0 12.7 3.3 12 5 0 9.6 3.3 13 5 0 3.6 2.9 13 5 0 2.5 3.4 13 -6 0 1.1 6.8 13 -6 0 -7.3 5.9 12 -6 0 18.5 6.8 12 -6 0 -9 6.6 11 -6 0 4.8 5.2 11 -6 0 5.5 6.5 10 -6 0 -4.2 4.3 9 -6 0 -10 3.3 8 -6 0 38.5 8.7 7 -6 0 31.7 9.2 6 -6 0 15.8 5.2 5 -6 0 1.1 2.8 4 -6 0 63.39 8.8 3 -6 0 59.69 8.2 2 -6 0 336.87 27.3 2 -6 0 272.27 26.3 -2 6 0 300.47 26.9 1 -6 0 113.49 12.2 1 -6 0 116.29 12 -1 6 0 131.59 12.7 0 -6 0 749.13 64.39 0 -6 0 817.92 64.39 0 6 0 827.42 64.89 -1 -6 0 115.69 10.8 -1 -6 0 104.39 10.8 1 6 0 123.59 11.5 -2 -6 0 313.67 25.7 -2 -6 0 313.17 25.8 2 6 0 307.77 26.5 2 6 0 336.27 26.9 3 6 0 65.09 6.5 3 6 0 59.89 6.6 4 6 0 81.29 7.6 5 6 0 -0.2 0.8 5 6 0 1.5 0.8 11 6 0 12.5 2.6 12 6 0 0.3 1.8 12 6 0 7.7 2.4 13 6 0 -2.7 2.3 13 6 0 -1.3 2.8 13 -7 0 13.5 8.3 12 -7 0 9.3 6.5 12 -7 0 10.9 8 11 -7 0 37.4 9.1 11 -7 0 17.4 7.1 10 -7 0 21.3 8.4 10 -7 0 55.39 11.9 9 -7 0 3.2 5.1 9 -7 0 4.9 4.1 8 -7 0 333.87 32.6 7 -7 0 61.09 11.4 6 -7 0 92.59 12.5 5 -7 0 56.69 10 4 -7 0 5 3 -4 7 0 -0.9 2.1 3 -7 0 -0.6 1.9 3 -7 0 -1.4 2.5 -3 7 0 1.3 2.4 2 -7 0 229.98 24.5 2 -7 0 289.37 24.9 -2 7 0 301.77 25.5 1 -7 0 353.96 30.6 1 -7 0 336.67 30.6 -1 7 0 363.76 32.5 0 -7 0 2.1 1.9 0 -7 0 1.1 2.4 0 7 0 1.2 2.4 -1 -7 0 344.57 29 -1 -7 0 331.37 28.7 1 7 0 347.37 29.5 -2 -7 0 289.07 24.2 -2 -7 0 307.17 24.4 2 7 0 277.87 25 2 7 0 290.97 25.3 3 7 0 -1.4 1.6 3 7 0 0.4 1.3 4 7 0 1.9 1.6 4 7 0 5.9 2.1 5 7 0 49.9 5.3 5 7 0 47.2 5.1 6 7 0 97.79 8.7 6 7 0 98.99 8.6 7 7 0 61.49 5.3 7 7 0 62.39 5.4 12 7 0 4.2 2 12 7 0 11.2 2 13 7 0 1.9 1.8 13 -8 0 8.3 8.6 12 -8 0 9.5 8.5 12 -8 0 7.4 8.5 11 -8 0 -4.7 5.1 11 -8 0 1.7 5.6 10 -8 0 4.2 4.3 9 -8 0 29 9.2 9 -8 0 20.3 8.3 8 -8 0 176.48 20.6 8 -8 0 186.48 21.3 7 -8 0 138.59 15.5 7 -8 0 96.59 16.4 6 -8 0 12.8 5.5 6 -8 0 16.1 5.9 5 -8 0 120.89 14.1 5 -8 0 108.99 14.1 4 -8 0 10.4 4.3 4 -8 0 5.4 2.9 -4 8 0 1.8 3.1 3 -8 0 0.7 2.8 3 -8 0 6.7 3.2 -3 8 0 4.2 3.7 2 -8 0 519.85 47.3 2 -8 0 558.24 47.3 -2 8 0 589.94 48 1 -8 0 1099.19 87.29 1 -8 0 1072.29 87.39 -1 8 0 1053.89 87.69 0 -8 0 600.54 49.5 0 -8 0 590.74 49.2 0 8 0 586.54 50.09 -1 -8 0 1070.79 82.69 -1 -8 0 987.7 82.19 1 8 0 1022.4 83.19 -2 -8 0 616.74 49.7 -2 -8 0 629.24 49.9 2 8 0 599.14 50.89 -3 -8 0 0.9 0.7 -3 -8 0 0.4 0.6 3 8 0 -1.9 1.5 3 8 0 1.5 1.9 4 8 0 -1.3 1.7 4 8 0 2.9 1.9 5 8 0 109.79 10.4 5 8 0 106.29 10.5 6 8 0 24.9 4.1 6 8 0 20 3.4 7 8 0 108.99 10 7 8 0 115.49 10.1 8 8 0 174.98 15 8 8 0 185.78 15 9 8 0 31.2 3.4 9 8 0 33.2 3.3 12 -9 0 13.9 8.5 11 -9 0 -5.1 7.1 11 -9 0 8.7 6.2 10 -9 0 23 7.9 9 -9 0 55.59 11.7 9 -9 0 55.89 11.7 8 -9 0 4.7 5.8 8 -9 0 17.1 6.4 7 -9 0 2.9 3.9 7 -9 0 -4.5 2.8 6 -9 0 55.29 11.2 6 -9 0 59.69 11.1 5 -9 0 65.29 11.1 5 -9 0 53.49 11.1 4 -9 0 24.8 6.4 4 -9 0 15.1 5.2 -4 9 0 24.2 6.9 3 -9 0 123.09 14 3 -9 0 119.69 13.4 -3 9 0 96.09 13.3 2 -9 0 3.8 3.2 2 -9 0 -2.3 2.3 -2 9 0 -0.7 2.6 1 -9 0 340.87 30.3 1 -9 0 317.47 30.4 -1 9 0 358.16 31.2 0 -9 0 2.4 2.3 0 -9 0 3.8 2.9 0 9 0 3.5 2.7 -1 -9 0 358.56 31.3 -1 -9 0 366.36 31.1 1 9 0 357.16 32 -2 -9 0 1.4 1.9 -2 -9 0 0.7 1.6 -3 -9 0 122.79 10.4 3 9 0 111.29 12.4 4 9 0 20.1 4.6 4 9 0 29.2 5.3 5 9 0 52.09 6.8 5 9 0 64.89 7.5 6 9 0 63.79 7.1 6 9 0 53.49 6.6 7 9 0 3.5 1.9 7 9 0 -0.9 1.9 8 9 0 6.7 2.5 9 9 0 53.39 5.7 10 9 0 -0.7 1.3 12 -10 0 15.2 9 11 -10 0 38.9 11.6 10 -10 0 31.6 9.8 10 -10 0 26.6 9.6 9 -10 0 20.1 8.6 8 -10 0 1.1 5.4 7 -10 0 6.6 5.8 7 -10 0 -1 3.4 6 -10 0 20.5 6.6 6 -10 0 32 8.2 5 -10 0 56.29 11.2 5 -10 0 56.69 10.7 4 -10 0 4.4 4 4 -10 0 -2 1.3 -4 10 0 1.9 3 3 -10 0 6.8 4.1 3 -10 0 8.2 4.9 -3 10 0 5.6 3.6 2 -10 0 5.4 3.4 2 -10 0 3.2 4 -2 10 0 7.1 4 1 -10 0 62.09 8.8 1 -10 0 68.09 10.9 -1 10 0 72.29 11.6 0 -10 0 6.3 3.2 0 -10 0 12.2 4.5 0 10 0 11.9 4.6 -1 -10 0 63.09 8.6 1 10 0 79.39 9.9 -2 -10 0 5.3 2.4 -2 -10 0 2 2.4 2 10 0 3.1 2.9 -3 -10 0 6.2 2 -3 -10 0 9.4 2.3 3 10 0 2.1 3.1 4 10 0 -0.1 2.3 5 10 0 56.99 8.5 6 10 0 31 5.8 7 10 0 2.1 2.6 8 10 0 -2.8 1.9 9 10 0 29.6 4.7 10 10 0 44.9 5.3 11 -11 0 9.1 7 10 -11 0 61.69 13.7 9 -11 0 16.4 8.1 9 -11 0 4.9 5.5 8 -11 0 11.2 6.2 8 -11 0 7.6 6.5 7 -11 0 16.2 7.2 6 -11 0 0.7 4.4 6 -11 0 0.7 4.3 5 -11 0 2.9 2.9 5 -11 0 0.2 3.5 4 -11 0 58.09 11.8 4 -11 0 67.69 11.7 -4 11 0 66.89 12.1 3 -11 0 15.6 6.2 3 -11 0 13.4 5 -3 11 0 9 4.9 2 -11 0 80.39 10.7 2 -11 0 88.49 13.4 -2 11 0 57.49 11.7 1 -11 0 1 2.8 1 -11 0 5.4 3.5 -1 11 0 4.5 3.7 0 -11 0 -0.3 3.3 0 -11 0 2.5 3.2 0 11 0 1.3 3.2 -1 -11 0 3.1 2.5 -1 -11 0 -4.7 2 1 11 0 1 2.6 -2 -11 0 58.49 8 -2 -11 0 74.99 8.8 2 11 0 84.09 10.5 -3 -11 0 10.7 2.6 -3 -11 0 9.2 2.5 3 11 0 4.6 3.8 4 11 0 76.39 9.9 5 11 0 -1.8 2.4 7 11 0 8.7 3.3 8 11 0 12.3 3.7 9 11 0 16.6 3.8 10 11 0 40.4 5.7 11 -12 0 -4.8 7.4 10 -12 0 20.5 8.3 9 -12 0 -12.1 5.7 9 -12 0 4 6.8 8 -12 0 25.6 8.9 8 -12 0 25 9.4 7 -12 0 85.69 16.1 7 -12 0 98.89 16.5 5 -12 0 143.79 18.8 5 -12 0 193.58 20.9 4 -12 0 6.2 5.8 4 -12 0 3.1 4.1 -4 12 0 5.3 4.7 3 -12 0 118.39 15.7 3 -12 0 118.09 15 -3 12 0 121.39 15.7 2 -12 0 12.5 5.4 2 -12 0 10.7 4.7 -2 12 0 16.4 5.5 1 -12 0 95.09 13.3 1 -12 0 111.79 13.4 -1 12 0 125.39 14.8 0 -12 0 344.97 29.5 0 -12 0 318.97 29.5 0 12 0 279.07 29.8 -1 -12 0 104.79 12.1 -1 -12 0 91.69 12.1 1 12 0 120.69 14 -2 -12 0 7.4 3.6 2 12 0 4.8 3.6 -3 -12 0 117.49 11.1 -3 -12 0 110.59 11.1 3 12 0 109.29 13.5 4 12 0 5.7 3.9 5 12 0 150.88 16.2 6 12 0 1.1 2.9 7 12 0 75.49 9.8 8 12 0 22.9 5.7 9 12 0 7.6 3.4 10 12 0 16.4 4.5 11 -13 0 15 9.6 10 -13 0 7.7 8 9 -13 0 -4.7 5.1 8 -13 0 14.2 8 8 -13 0 11.7 8.1 7 -13 0 -8 3.8 6 -13 0 -6.5 3.1 4 -13 0 75.69 13.8 4 -13 0 89.49 15.1 -4 13 0 61.59 13.1 3 -13 0 37.6 9.1 3 -13 0 44.4 10.3 -3 13 0 38.8 9.7 2 -13 0 46.6 9.9 2 -13 0 68.69 11.9 -2 13 0 46.1 10.7 1 -13 0 2.1 4.4 1 -13 0 -1.5 2.4 -1 13 0 -1 3.1 0 -13 0 3.3 4 0 -13 0 8.2 4 0 13 0 9.4 5 -1 -13 0 0.1 3 -1 -13 0 2 3.3 1 13 0 -3 2.9 -2 -13 0 50.59 8.4 -2 -13 0 56.59 9 2 13 0 75.79 11.8 -3 -13 0 33.2 5.5 -3 -13 0 38.1 5.9 3 13 0 34.1 8.5 4 13 0 85.59 11.8 5 13 0 0.2 3.6 6 13 0 5.3 3.5 7 13 0 1.9 3.2 8 13 0 9.5 4.4 9 13 0 9 4 10 13 0 4.4 3.9 10 -14 0 6.3 8.5 9 -14 0 -10 6.5 8 -14 0 13 7.4 7 -14 0 -2.8 4.3 7 -14 0 0 5 6 -14 0 -3.3 4.6 5 -14 0 191.48 22.3 4 -14 0 295.97 30.7 -4 14 0 281.97 30.9 3 -14 0 71.29 14.4 3 -14 0 109.79 14.2 -3 14 0 95.69 16.5 2 -14 0 66.19 13 2 -14 0 77.29 13.4 -2 14 0 113.69 14.5 1 -14 0 4.5 4.6 1 -14 0 6.6 5.1 -1 14 0 16 6.3 0 -14 0 51.69 9.2 0 -14 0 36.5 8.4 0 14 0 27.4 8.5 -1 -14 0 1.1 4.3 -1 -14 0 3.4 3.4 1 14 0 -0.2 4.3 -2 -14 0 85.69 9.8 -2 -14 0 63.49 10.2 2 14 0 65.49 12.1 -3 -14 0 107.69 10.7 -3 -14 0 91.09 10.5 3 14 0 96.59 13.6 4 14 0 271.17 26.9 5 14 0 166.48 18.5 6 14 0 5.2 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16.6 7.2 -2 -2 -34 -6.6 6.7 -3 -2 -34 -5.3 6.1 -4 -2 -34 -3.8 6.2 6 -3 -34 14.2 9.3 5 -3 -34 0.2 6.3 4 -3 -34 -6.8 5.6 3 -3 -34 -7.9 6.2 2 -3 -34 4.8 6.1 1 -3 -34 15 8.2 0 -3 -34 11.2 6.3 -1 -3 -34 0.3 6.4 -2 -3 -34 15.6 7.9 -3 -3 -34 -1.9 5.7 -4 -3 -34 -0.3 6.5 5 -4 -34 26.1 9.3 3 -4 -34 8 6.5 2 -4 -34 -3.3 6.6 1 -4 -34 3.7 6.3 0 -4 -34 2.1 7.1 -1 -4 -34 13.5 6.1 -2 -4 -34 6.8 7.2 -3 -4 -34 6.3 7.5 -4 -4 -34 19.9 9.2 5 -5 -34 9.3 8.3 4 -5 -34 3.4 6.5 3 -5 -34 6.1 6.5 2 -5 -34 5.6 5.7 1 -5 -34 7.6 7.1 0 -5 -34 3.8 7 -1 -5 -34 -0.3 6.4 -2 -5 -34 -8.9 6.3 -3 -5 -34 5.3 7.3 5 -6 -34 9.7 8.2 4 -6 -34 4.6 7.7 2 -6 -34 3.1 7 1 -6 -34 3 7.1 0 -6 -34 3.4 7 -1 -6 -34 3.3 6.3 -2 -6 -34 7.6 7.4 -3 -6 -34 -9.4 6.1 4 -7 -34 6.9 7.3 3 -7 -34 5.7 7.5 2 -7 -34 5.7 8.8 1 -7 -34 -5.1 6.7 0 -7 -34 5 7.2 -1 -7 -34 7.2 7.2 -2 -7 -34 5.6 7.9 2 -8 -34 8.1 9.4 1 -8 -34 13.3 8.1 0 -8 -34 -1 7.1 -1 -8 -34 -6.6 6.6 1 7 -35 -5.7 7.2 3 6 -35 25.4 11.4 2 6 -35 8.3 8.3 1 6 -35 10.9 7.4 0 6 -35 -2.2 6.8 -1 6 -35 14.1 9.2 4 5 -35 2.2 6.8 3 5 -35 0.4 6.9 2 5 -35 -2.3 6.8 1 5 -35 11.5 7.8 0 5 -35 7.9 7.9 -1 5 -35 -1.5 6.5 -2 5 -35 20.2 9.5 3 4 -35 24.3 9.5 2 4 -35 1.8 7 5 3 -35 2.5 8 4 3 -35 12 8 3 3 -35 4.4 6.9 1 3 -35 13.5 8.6 0 3 -35 27.7 10 -1 3 -35 -5.9 6.3 -2 3 -35 0.7 7 -3 3 -35 4.8 8.5 5 2 -35 3.7 6.6 4 2 -35 9.9 6.8 2 2 -35 -3 7.4 1 2 -35 35.9 9.9 0 2 -35 3.5 7.2 -1 2 -35 -4.4 6.4 -2 2 -35 15.7 7.8 -3 2 -35 -11.3 7.3 5 1 -35 -14.6 6.5 4 1 -35 11.5 7.5 2 1 -35 -5.5 6.3 1 1 -35 7.5 6.6 0 1 -35 -0.5 6.7 -1 1 -35 9.4 6.6 -2 1 -35 7 6.9 -3 1 -35 -1 7.2 5 0 -35 6.3 7.6 4 0 -35 0 6.4 2 0 -35 6.2 6.8 1 0 -35 -11.2 5.8 0 0 -35 -1.2 6.1 -1 0 -35 6.8 7.8 -2 0 -35 -0.3 5.5 -3 0 -35 8.5 6.6 5 -1 -35 -6.3 5.8 4 -1 -35 14 8.1 2 -1 -35 1.9 6 1 -1 -35 6.4 7.4 0 -1 -35 -0.2 5.2 -1 -1 -35 4.8 6.4 -2 -1 -35 12.8 8.9 -3 -1 -35 -0.9 7.8 5 -2 -35 -12.1 6.5 4 -2 -35 3.4 7.5 2 -2 -35 21.5 8 1 -2 -35 -0.3 6.2 0 -2 -35 -0.9 5.6 -1 -2 -35 11 7.3 -2 -2 -35 -4.5 5.1 -3 -2 -35 4.2 6.6 5 -3 -35 6.4 7.2 4 -3 -35 5.5 6.7 2 -3 -35 -4.8 5.6 1 -3 -35 1.2 6.8 0 -3 -35 18.9 8.5 -1 -3 -35 4.4 6.8 -2 -3 -35 9.3 7.5 -3 -3 -35 -7.1 6.7 4 -4 -35 -13.4 7.4 3 -4 -35 -2.4 5.9 2 -4 -35 28.3 11.6 1 -4 -35 23.8 9.2 0 -4 -35 -11.2 6.4 -1 -4 -35 0 7 -2 -4 -35 2 6.6 -3 -4 -35 20.3 10.6 4 -5 -35 8.5 8.2 3 -5 -35 4.3 6.8 1 -5 -35 -9.1 6.3 0 -5 -35 16.4 8.2 -1 -5 -35 -2.6 8 -2 -5 -35 -13.6 7.3 3 -6 -35 -6.4 7.9 2 -6 -35 -3.6 6.5 1 -6 -35 4 7.4 0 -6 -35 -3 6.6 -1 -6 -35 -1.6 7.8 1 5 -36 8.1 9.2 0 5 -36 -9.5 6.1 3 4 -36 -12.8 5.8 2 4 -36 2.3 7.6 1 4 -36 10.9 9.2 0 4 -36 0.8 6.7 -1 4 -36 2.1 7.1 3 3 -36 0.3 6.7 2 3 -36 13.1 7.9 1 3 -36 49 13.4 0 3 -36 13.4 10.2 -1 3 -36 4.6 7.6 -2 3 -36 13.6 9.5 4 2 -36 0.8 7 3 2 -36 4.4 6.9 2 2 -36 -4.2 6.6 1 2 -36 11.3 7.7 4 1 -36 -12.6 7.3 3 1 -36 2.6 8 2 1 -36 13.2 8.2 1 1 -36 -9.6 7 -1 1 -36 3.1 7.5 -2 1 -36 -2.5 6.2 4 0 -36 1.5 7.3 3 0 -36 -3.2 6.4 2 0 -36 17.2 9.8 0 0 -36 -4 6.1 -1 0 -36 -10.3 7.2 -2 0 -36 2.8 7.8 4 -1 -36 2.9 6.5 3 -1 -36 -3.4 6.6 2 -1 -36 2.2 6.8 0 -1 -36 1.6 6.1 -1 -1 -36 -6 6.5 -2 -1 -36 -1.7 6.8 4 -2 -36 9.9 7.8 3 -2 -36 5.2 6.8 2 -2 -36 -8.5 8.2 0 -2 -36 4.7 7.5 -1 -2 -36 19.9 8.3 -2 -2 -36 14.2 8.3 3 -3 -36 9.6 7.5 2 -3 -36 35.4 10.7 0 -3 -36 2.6 7.8 -1 -3 -36 15.2 8.6 -2 -3 -36 0.1 7.7 3 -4 -36 -3.9 6.5 2 -4 -36 14.1 8.6 1 -4 -36 20.5 10.7 0 -4 -36 -10.9 7.7 -1 -4 -36 16.9 8 2 -5 -36 1.8 7.3 1 -5 -36 -1.1 7 0 -5 -36 -0.6 7.3 1 2 -37 -4.9 6.4 2 1 -37 2.3 7.2 1 1 -37 1.7 6.3 0 1 -37 3.2 7.8 2 0 -37 5.5 8.1 1 0 -37 -5 7 0 0 -37 3.3 6.9 2 -1 -37 2.5 7.6 1 -1 -37 5 7.5 0 -1 -37 4 7.6 1 -2 -37 4.4 8.2 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 C7 N1 C6 131.22(18) . . ? C19 N1 C6 106.98(16) . . ? C19 N1 C7 121.76(17) . . ? C10 N2 C9 130.92(18) . . ? C53 N2 C9 122.00(17) . . ? C53 N2 C10 107.05(17) . . ? H1b C1 H1a 109.5 . . ? H1c C1 H1a 109.5 . . ? H1c C1 H1b 109.5 . . ? C2 C1 H1a 109.5 . . ? C2 C1 H1b 109.5 . . ? C2 C1 H1c 109.5 . . ? C3 C2 C1 107.5(2) . . ? C15 C2 C1 109.5(2) . . ? C15 C2 C3 110.88(19) . . ? C64 C2 C1 109.9(2) . . ? C64 C2 C3 111.90(19) . . ? C64 C2 C15 107.2(2) . . ? C4 C3 C2 122.3(2) . . ? C17 C3 C2 119.8(2) . . ? C17 C3 C4 117.93(19) . . ? H4 C4 C3 118.37(13) . . ? C5 C4 C3 123.3(2) . . ? C5 C4 H4 118.37(14) . . ? H5 C5 C4 121.10(14) . . ? C6 C5 C4 117.8(2) . . ? C6 C5 H5 121.10(12) . . ? C5 C6 N1 130.9(2) . . ? C16 C6 N1 108.79(19) . . ? C16 C6 C5 120.01(19) . . ? C8 C7 N1 117.08(18) . . ? C40 C7 N1 123.25(18) . . ? C40 C7 C8 119.64(18) . . ? C9 C8 C7 118.66(19) . . ? B21 C8 C7 120.25(18) . . ? B21 C8 C9 121.04(19) . . ? C8 C9 N2 118.06(19) . . ? C31 C9 N2 121.76(19) . . ? C31 C9 C8 120.18(19) . . ? C11 C10 N2 108.75(18) . . ? C27 C10 N2 131.8(2) . . ? C27 C10 C11 119.3(2) . . ? C12 C11 C10 120.9(2) . . ? C26 C11 C10 107.27(18) . . ? C26 C11 C12 131.6(2) . . ? H12 C12 C11 119.66(13) . . ? C13 C12 C11 120.7(2) . . ? C13 C12 H12 119.66(13) . . ? C28 C13 C12 117.2(2) . . ? C66 C13 C12 123.4(2) . . ? C66 C13 C28 119.2(2) . . ? H14b C14 H14a 109.5 . . ? H14c C14 H14a 109.5 . . ? H14c C14 H14b 109.5 . . ? C66 C14 H14a 109.5 . . ? C66 C14 H14b 109.5 . . ? C66 C14 H14c 109.5 . . ? H15a C15 C2 109.5 . . ? H15b C15 C2 109.5 . . ? H15b C15 H15a 109.5 . . ? H15c C15 C2 109.5 . . ? H15c C15 H15a 109.5 . . ? H15c C15 H15b 109.5 . . ? C17 C16 C6 121.1(2) . . ? C18 C16 C6 107.20(18) . . ? C18 C16 C17 131.6(2) . . ? C16 C17 C3 119.8(2) . . ? H17 C17 C3 120.11(12) . . ? H17 C17 C16 120.11(13) . . ? C19 C18 C16 106.13(19) . . ? C59 C18 C16 134.9(2) . . ? C59 C18 C19 119.0(2) . . ? C18 C19 N1 110.37(18) . . ? C20 C19 N1 126.03(19) . . ? C20 C19 C18 123.5(2) . . ? B21 C20 C19 114.2(2) . . ? C57 C20 C19 114.86(19) . . ? C57 C20 B21 130.7(2) . . ? C20 B21 C8 116.58(19) . . ? C22 B21 C8 115.68(19) . . ? C22 B21 C20 127.7(2) . . ? C23 C22 B21 129.0(2) . . ? C53 C22 B21 115.8(2) . . ? C53 C22 C23 115.20(19) . . ? H23 C23 C22 118.23(13) . . ? C24 C23 C22 123.5(2) . . ? C24 C23 H23 118.23(13) . . ? C25 C24 C23 118.5(2) . . ? C65 C24 C23 120.9(2) . . ? C65 C24 C25 120.6(2) . . ? H25 C25 C24 119.85(13) . . ? C26 C25 C24 120.3(2) . . ? C26 C25 H25 119.85(13) . . ? C25 C26 C11 135.0(2) . . ? C53 C26 C11 106.21(19) . . ? C53 C26 C25 118.8(2) . . ? H27 C27 C10 120.81(13) . . ? C28 C27 C10 118.4(2) . . ? C28 C27 H27 120.81(14) . . ? C27 C28 C13 123.5(2) . . ? H28 C28 C13 118.27(13) . . ? H28 C28 C27 118.27(14) . . ? H29b C29 H29a 109.5 . . ? H29c C29 H29a 109.5 . . ? H29c C29 H29b 109.5 . . ? C66 C29 H29a 109.5 . . ? C66 C29 H29b 109.5 . . ? C66 C29 H29c 109.5 . . ? H30b C30 H30a 109.5 . . ? H30c C30 H30a 109.5 . . ? H30c C30 H30b 109.5 . . ? C66 C30 H30a 109.5 . . ? C66 C30 H30b 109.5 . . ? C66 C30 H30c 109.5 . . ? H31 C31 C9 120.93(12) . . ? C32 C31 C9 118.1(2) . . ? C32 C31 H31 120.93(13) . . ? C33 C32 C31 126.62(19) . . ? C40 C32 C31 123.3(2) . . ? C40 C32 C33 110.05(18) . . ? C34 C33 C32 101.11(17) . . ? C41 C33 C32 113.28(19) . . ? C41 C33 C34 111.53(18) . . ? C48 C33 C32 118.38(18) . . ? C48 C33 C34 111.83(18) . . ? C48 C33 C41 101.09(18) . . ? C35 C34 C33 110.74(19) . . ? C39 C34 C33 127.9(2) . . ? C39 C34 C35 121.3(2) . . ? C36 C35 C34 119.2(2) . . ? C40 C35 C34 108.16(19) . . ? C40 C35 C36 132.1(2) . . ? H36 C36 C35 120.46(13) . . ? C37 C36 C35 119.1(2) . . ? C37 C36 H36 120.46(15) . . ? H37 C37 C36 119.50(15) . . ? C38 C37 C36 121.0(2) . . ? C38 C37 H37 119.50(15) . . ? H38 C38 C37 119.99(15) . . ? C39 C38 C37 120.0(2) . . ? C39 C38 H38 119.99(15) . . ? C38 C39 C34 119.2(2) . . ? H39 C39 C34 120.38(15) . . ? H39 C39 C38 120.38(15) . . ? C32 C40 C7 117.59(19) . . ? C35 C40 C7 134.1(2) . . ? C35 C40 C32 107.98(18) . . ? C42 C41 C33 110.8(2) . . ? C46 C41 C33 129.1(2) . . ? C46 C41 C42 120.2(3) . . ? C43 C42 C41 120.9(2) . . ? C47 C42 C41 108.4(2) . . ? C47 C42 C43 130.7(2) . . ? H43 C43 C42 120.52(17) . . ? C44 C43 C42 119.0(3) . . ? C44 C43 H43 120.52(19) . . ? H44 C44 C43 119.90(19) . . ? C45 C44 C43 120.2(3) . . ? C45 C44 H44 119.90(19) . . ? H45 C45 C44 119.45(19) . . ? C46 C45 C44 121.1(3) . . ? C46 C45 H45 119.45(19) . . ? C45 C46 C41 118.7(3) . . ? H46 C46 C41 120.65(18) . . ? H46 C46 C45 120.65(19) . . ? C48 C47 C42 108.4(2) . . ? C52 C47 C42 130.7(3) . . ? C52 C47 C48 120.9(2) . . ? C47 C48 C33 110.9(2) . . ? C49 C48 C33 128.6(2) . . ? C49 C48 C47 120.4(2) . . ? H49 C49 C48 120.70(15) . . ? C50 C49 C48 118.6(3) . . ? C50 C49 H49 120.70(18) . . ? H50 C50 C49 119.52(18) . . ? C51 C50 C49 121.0(3) . . ? C51 C50 H50 119.52(16) . . ? H51 C51 C50 119.46(16) . . ? C52 C51 C50 121.1(2) . . ? C52 C51 H51 119.46(17) . . ? C51 C52 C47 118.0(3) . . ? H52 C52 C47 121.01(17) . . ? H52 C52 C51 121.01(17) . . ? C22 C53 N2 125.78(19) . . ? C26 C53 N2 110.52(18) . . ? C26 C53 C22 123.6(2) . . ? H54b C54 H54a 109.5 . . ? H54c C54 H54a 109.5 . . ? H54c C54 H54b 109.5 . . ? C65 C54 H54a 109.5 . . ? C65 C54 H54b 109.5 . . ? C65 C54 H54c 109.5 . . ? H55b C55 H55a 109.5 . . ? H55c C55 H55a 109.5 . . ? H55c C55 H55b 109.5 . . ? C65 C55 H55a 109.5 . . ? C65 C55 H55b 109.5 . . ? C65 C55 H55c 109.5 . . ? H56b C56 H56a 109.5 . . ? H56c C56 H56a 109.5 . . ? H56c C56 H56b 109.5 . . ? C65 C56 H56a 109.5 . . ? C65 C56 H56b 109.5 . . ? C65 C56 H56c 109.5 . . ? H57 C57 C20 118.30(12) . . ? C58 C57 C20 123.4(2) . . ? C58 C57 H57 118.30(13) . . ? C59 C58 C57 118.6(2) . . ? C60 C58 C57 120.3(2) . . ? C60 C58 C59 121.0(2) . . ? C58 C59 C18 119.7(2) . . ? H59 C59 C18 120.13(13) . . ? H59 C59 C58 120.13(13) . . ? C61 C60 C58 106.8(3) . . ? C62 C60 C58 113.5(3) . . ? C62 C60 C61 108.9(4) . . ? C63 C60 C58 112.0(3) . . ? C63 C60 C61 105.2(3) . . ? C63 C60 C62 110.0(3) . . ? C63A C60 C58 116.4(6) . . ? C63A C60 C61 70.2(8) . . ? C63A C60 C62 127.8(7) . . ? C63A C60 C63 35.6(7) . . ? C61A C60 C58 109.6(5) . . ? C61A C60 C61 41.1(5) . . ? C61A C60 C62 70.6(5) . . ? C61A C60 C63 133.1(5) . . ? C61A C60 C63A 105.1(8) . . ? C62A C60 C58 107.8(6) . . ? C62A C60 C61 138.3(7) . . ? C62A C60 C62 34.3(6) . . ? C62A C60 C63 82.6(7) . . ? C62A C60 C63A 112.9(9) . . ? C62A C60 C61A 104.4(7) . . ? H61a C61 C60 109.5 . . ? H61b C61 C60 109.5 . . ? H61b C61 H61a 109.5 . . ? H61c C61 C60 109.5 . . ? H61c C61 H61a 109.5 . . ? H61c C61 H61b 109.5 . . ? H62a C62 C60 109.5 . . ? H62b C62 C60 109.5 . . ? H62b C62 H62a 109.5 . . ? H62c C62 C60 109.5 . . ? H62c C62 H62a 109.5 . . ? H62c C62 H62b 109.5 . . ? H63a C63 C60 109.5 . . ? H63b C63 C60 109.5 . . ? H63b C63 H63a 109.5 . . ? H63c C63 C60 109.5 . . ? H63c C63 H63a 109.5 . . ? H63c C63 H63b 109.5 . . ? H64a C64 C2 109.5 . . ? H64b C64 C2 109.5 . . ? H64b C64 H64a 109.5 . . ? H64c C64 C2 109.5 . . ? H64c C64 H64a 109.5 . . ? H64c C64 H64b 109.5 . . ? C14 C66 C13 110.8(2) . . ? C29 C66 C13 108.7(2) . . ? C29 C66 C14 108.9(2) . . ? C30 C66 C13 112.1(2) . . ? C30 C66 C14 107.0(3) . . ? C30 C66 C29 109.2(3) . . ? C54 C65 C24 108.9(2) . . ? C55 C65 C24 113.3(2) . . ? C55 C65 C54 106.4(3) . . ? C56 C65 C24 110.6(3) . . ? C56 C65 C54 109.2(3) . . ? C56 C65 C55 108.2(3) . . ? C55A C65 C24 107.3(6) . . ? C55A C65 C54 142.0(6) . . ? C55A C65 C55 47.2(6) . . ? C55A C65 C56 67.2(7) . . ? C56A C65 C24 108.6(8) . . ? C56A C65 C54 80.3(8) . . ? C56A C65 C55 131.9(8) . . ? C56A C65 C56 32.2(7) . . ? C56A C65 C55A 98.6(9) . . ? C54A C65 C24 109.7(7) . . ? C54A C65 C54 41.4(10) . . ? C54A C65 C55 68.4(10) . . ? C54A C65 C56 136.8(8) . . ? C54A C65 C55A 114.1(11) . . ? C54A C65 C56A 117.7(12) . . ? H63d C63A C60 109.5 . . ? H63e C63A C60 109.5 . . ? H63e C63A H63d 109.5 . . ? H63f C63A C60 109.5 . . ? H63f C63A H63d 109.5 . . ? H63f C63A H63e 109.5 . . ? H61d C61A C60 109.5 . . ? H61e C61A C60 109.5 . . ? H61e C61A H61d 109.5 . . ? H61f C61A C60 109.5 . . ? H61f C61A H61d 109.5 . . ? H61f C61A H61e 109.5 . . ? H62d C62A C60 109.5 . . ? H62e C62A C60 109.5 . . ? H62e C62A H62d 109.5 . . ? H62f C62A C60 109.5 . . ? H62f C62A H62d 109.5 . . ? H62f C62A H62e 109.5 . . ? H55d C55A C65 109.5 . . ? H55e C55A C65 109.5 . . ? H55e C55A H55d 109.5 . . ? H55f C55A C65 109.5 . . ? H55f C55A H55d 109.5 . . ? H55f C55A H55e 109.5 . . ? H56d C56A C65 109.5 . . ? H56e C56A C65 109.5 . . ? H56e C56A H56d 109.5 . . ? H56f C56A C65 109.5 . . ? H56f C56A H56d 109.5 . . ? H56f C56A H56e 109.5 . . ? H54d C54A C65 109.5 . . ? H54e C54A C65 109.5 . . ? H54e C54A H54d 109.5 . . ? H54f C54A C65 109.5 . . ? H54f C54A H54d 109.5 . . ? H54f C54A H54e 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C6 1.415(3) . ? N1 C7 1.400(2) . ? N1 C19 1.390(3) . ? N2 C9 1.395(3) . ? N2 C10 1.418(3) . ? N2 C53 1.389(3) . ? C1 H1a 1.0770 . ? C1 H1b 1.0770 . ? C1 H1c 1.0770 . ? C1 C2 1.532(4) . ? C2 C3 1.527(3) . ? C2 C15 1.535(3) . ? C2 C64 1.535(3) . ? C3 C4 1.400(3) . ? C3 C17 1.396(3) . ? C4 H4 1.0830 . ? C4 C5 1.391(3) . ? C5 H5 1.0830 . ? C5 C6 1.387(3) . ? C6 C16 1.407(3) . ? C7 C8 1.428(3) . ? C7 C40 1.402(3) . ? C8 C9 1.427(3) . ? C8 B21 1.537(3) . ? C9 C31 1.406(3) . ? C10 C11 1.406(3) . ? C10 C27 1.391(3) . ? C11 C12 1.390(3) . ? C11 C26 1.448(3) . ? C12 H12 1.0830 . ? C12 C13 1.389(3) . ? C13 C28 1.400(3) . ? C13 C66 1.531(3) . ? C14 H14a 1.0770 . ? C14 H14b 1.0770 . ? C14 H14c 1.0770 . ? C14 C66 1.530(4) . ? C15 H15a 1.0770 . ? C15 H15b 1.0770 . ? C15 H15c 1.0770 . ? C16 C17 1.386(3) . ? C16 C18 1.448(3) . ? C17 H17 1.0830 . ? C18 C19 1.402(3) . ? C18 C59 1.384(3) . ? C19 C20 1.385(3) . ? C20 B21 1.532(3) . ? C20 C57 1.407(3) . ? B21 C22 1.527(3) . ? C22 C23 1.410(3) . ? C22 C53 1.390(3) . ? C23 H23 1.0830 . ? C23 C24 1.391(3) . ? C24 C25 1.405(3) . ? C24 C65 1.529(3) . ? C25 H25 1.0830 . ? C25 C26 1.389(3) . ? C26 C53 1.401(3) . ? C27 H27 1.0830 . ? C27 C28 1.388(3) . ? C28 H28 1.0830 . ? C29 H29a 1.0770 . ? C29 H29b 1.0770 . ? C29 H29c 1.0770 . ? C29 C66 1.524(4) . ? C30 H30a 1.0770 . ? C30 H30b 1.0770 . ? C30 H30c 1.0770 . ? C30 C66 1.531(4) . ? C31 H31 1.0830 . ? C31 C32 1.379(3) . ? C32 C33 1.521(3) . ? C32 C40 1.403(3) . ? C33 C34 1.520(3) . ? C33 C41 1.521(3) . ? C33 C48 1.514(3) . ? C34 C35 1.401(3) . ? C34 C39 1.381(3) . ? C35 C36 1.401(3) . ? C35 C40 1.470(3) . ? C36 H36 1.0830 . ? C36 C37 1.392(3) . ? C37 H37 1.0830 . ? C37 C38 1.391(4) . ? C38 H38 1.0830 . ? C38 C39 1.391(3) . ? C39 H39 1.0830 . ? C41 C42 1.397(3) . ? C41 C46 1.380(3) . ? C42 C43 1.384(4) . ? C42 C47 1.463(3) . ? C43 H43 1.0830 . ? C43 C44 1.382(4) . ? C44 H44 1.0830 . ? C44 C45 1.387(4) . ? C45 H45 1.0830 . ? C45 C46 1.391(4) . ? C46 H46 1.0830 . ? C47 C48 1.396(3) . ? C47 C52 1.392(3) . ? C48 C49 1.391(3) . ? C49 H49 1.0830 . ? C49 C50 1.386(3) . ? C50 H50 1.0830 . ? C50 C51 1.383(4) . ? C51 H51 1.0830 . ? C51 C52 1.392(4) . ? C52 H52 1.0830 . ? C54 H54a 1.0770 . ? C54 H54b 1.0770 . ? C54 H54c 1.0770 . ? C54 C65 1.539(5) . ? C55 H55a 1.0770 . ? C55 H55b 1.0770 . ? C55 H55c 1.0770 . ? C55 C65 1.536(4) . ? C56 H56a 1.0770 . ? C56 H56b 1.0770 . ? C56 H56c 1.0770 . ? C56 C65 1.510(5) . ? C57 H57 1.0830 . ? C57 C58 1.396(3) . ? C58 C59 1.402(3) . ? C58 C60 1.522(3) . ? C59 H59 1.0830 . ? C60 C61 1.535(5) . ? C60 C62 1.496(5) . ? C60 C63 1.528(4) . ? C60 C63A 1.457(11) . ? C60 C61A 1.558(10) . ? C60 C62A 1.543(11) . ? C61 H61a 1.0770 . ? C61 H61b 1.0770 . ? C61 H61c 1.0770 . ? C62 H62a 1.0770 . ? C62 H62b 1.0770 . ? C62 H62c 1.0770 . ? C63 H63a 1.0770 . ? C63 H63b 1.0770 . ? C63 H63c 1.0770 . ? C64 H64a 1.0770 . ? C64 H64b 1.0770 . ? C64 H64c 1.0770 . ? C65 C55A 1.585(13) . ? C65 C56A 1.557(14) . ? C65 C54A 1.467(15) . ? C63A H63d 1.0770 . ? C63A H63e 1.0770 . ? C63A H63f 1.0770 . ? C61A H61d 1.0770 . ? C61A H61e 1.0770 . ? C61A H61f 1.0770 . ? C62A H62d 1.0770 . ? C62A H62e 1.0770 . ? C62A H62f 1.0770 . ? C55A H55d 1.0770 . ? C55A H55e 1.0770 . ? C55A H55f 1.0770 . ? C56A H56d 1.0770 . ? C56A H56e 1.0770 . ? C56A H56f 1.0770 . ? C54A H54d 1.0770 . ? C54A H54e 1.0770 . ? C54A H54f 1.0770 . ? 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 N1 C6 C5 C4 177.9(3) . . . . ? N1 C6 C16 C17 -179.59(18) . . . . ? N1 C6 C16 C18 -3.0(2) . . . . ? N1 C7 C8 C9 170.90(19) . . . . ? N1 C7 C8 B21 -11.5(2) . . . . ? N1 C7 C40 C32 -164.4(2) . . . . ? N1 C7 C40 C35 22.5(3) . . . . ? N1 C19 C18 C16 5.7(2) . . . . ? N1 C19 C18 C59 -173.80(18) . . . . ? N1 C19 C20 B21 -9.6(3) . . . . ? N1 C19 C20 C57 175.4(2) . . . . ? N2 C9 C8 C7 177.6(2) . . . . ? N2 C9 C8 B21 0.1(2) . . . . ? N2 C9 C31 C32 -170.5(2) . . . . ? N2 C10 C11 C12 -177.34(18) . . . . ? N2 C10 C11 C26 -2.4(2) . . . . ? N2 C10 C27 C28 175.8(3) . . . . ? N2 C53 C22 B21 -1.4(3) . . . . ? N2 C53 C22 C23 179.9(2) . . . . ? N2 C53 C26 C11 3.1(2) . . . . ? N2 C53 C26 C25 -179.67(19) . . . . ? C1 C2 C3 C4 -101.6(2) . . . . ? C1 C2 C3 C17 76.8(2) . . . . ? C2 C3 C4 C5 177.9(2) . . . . ? C2 C3 C17 C16 -178.2(2) . . . . ? C3 C4 C5 C6 -1.7(3) . . . . ? C3 C17 C16 C6 2.3(3) . . . . ? C3 C17 C16 C18 -173.3(2) . . . . ? C4 C5 C6 C16 4.3(3) . . . . ? C5 C6 C16 C17 -4.7(3) . . . . ? C5 C6 C16 C18 171.9(2) . . . . ? C6 C16 C18 C19 -1.6(2) . . . . ? C6 C16 C18 C59 177.83(18) . . . . ? C7 C8 C9 C31 -3.6(3) . . . . ? C7 C8 B21 C20 -6.5(2) . . . . ? C7 C8 B21 C22 172.1(2) . . . . ? C7 C40 C32 C31 -10.2(3) . . . . ? C7 C40 C32 C33 171.1(2) . . . . ? C7 C40 C35 C34 -177.8(3) . . . . ? C7 C40 C35 C36 10.7(3) . . . . ? C8 C9 C31 C32 10.7(3) . . . . ? C8 B21 C20 C19 16.5(2) . . . . ? C8 B21 C20 C57 -169.50(19) . . . . ? C8 B21 C22 C23 -170.7(2) . . . . ? C8 B21 C22 C53 10.7(2) . . . . ? C9 C31 C32 C33 174.63(19) . . . . ? C9 C31 C32 C40 -3.9(3) . . . . ? C10 C11 C12 C13 0.6(3) . . . . ? C10 C11 C26 C25 -176.93(19) . . . . ? C10 C11 C26 C53 -0.4(2) . . . . ? C10 C27 C28 C13 0.3(3) . . . . ? C11 C12 C13 C28 0.6(3) . . . . ? C11 C12 C13 C66 175.5(2) . . . . ? C11 C26 C25 C24 175.4(3) . . . . ? C11 C26 C53 C22 -173.30(18) . . . . ? C12 C13 C28 C27 -1.0(3) . . . . ? C12 C13 C66 C14 134.1(3) . . . . ? C12 C13 C66 C29 -106.3(3) . . . . ? C12 C13 C66 C30 14.6(3) . . . . ? C16 C18 C19 C20 -170.41(17) . . . . ? C16 C18 C59 C58 178.1(3) . . . . ? C18 C19 C20 B21 165.9(2) . . . . ? C18 C19 C20 C57 -9.1(3) . . . . ? C18 C59 C58 C57 -4.9(3) . . . . ? C18 C59 C58 C60 172.6(2) . . . . ? C19 C20 B21 C22 -161.94(19) . . . . ? C19 C20 C57 C58 1.0(3) . . . . ? C20 B21 C22 C23 7.7(3) . . . . ? C20 B21 C22 C53 -170.8(2) . . . . ? C20 C57 C58 C59 5.8(3) . . . . ? C20 C57 C58 C60 -171.7(2) . . . . ? B21 C22 C23 C24 -176.9(3) . . . . ? B21 C22 C53 C26 174.5(2) . . . . ? C22 C23 C24 C25 1.1(3) . . . . ? C22 C23 C24 C65 -179.9(2) . . . . ? C22 C53 C26 C25 3.9(3) . . . . ? C23 C24 C25 C26 -1.5(3) . . . . ? C23 C24 C65 C54 119.0(3) . . . . ? C23 C24 C65 C55 0.7(4) . . . . ? C23 C24 C65 C56 -121.0(4) . . . . ? C23 C24 C65 C55A -49.4(8) . . . . ? C23 C24 C65 C56A -155.1(9) . . . . ? C23 C24 C65 C54A 75.0(12) . . . . ? C24 C25 C26 C53 -0.8(3) . . . . ? C31 C32 C33 C34 -165.1(3) . . . . ? C31 C32 C33 C41 75.4(3) . . . . ? C31 C32 C33 C48 -42.7(3) . . . . ? C31 C32 C40 C35 164.6(2) . . . . ? C32 C33 C34 C35 -8.1(2) . . . . ? C32 C33 C34 C39 168.76(18) . . . . ? C32 C33 C41 C42 -133.30(19) . . . . ? C32 C33 C41 C46 47.0(3) . . . . ? C32 C33 C48 C47 131.2(2) . . . . ? C32 C33 C48 C49 -51.9(3) . . . . ? C32 C40 C35 C34 8.6(2) . . . . ? C32 C40 C35 C36 -162.82(18) . . . . ? C33 C34 C35 C36 172.99(18) . . . . ? C33 C34 C35 C40 0.2(2) . . . . ? C33 C34 C39 C38 -174.4(3) . . . . ? C33 C41 C42 C43 -179.35(19) . . . . ? C33 C41 C42 C47 2.5(2) . . . . ? C33 C41 C46 C45 179.7(3) . . . . ? C33 C48 C47 C42 -5.89(19) . . . . ? C33 C48 C47 C52 173.88(18) . . . . ? C33 C48 C49 C50 -174.8(2) . . . . ? C34 C35 C36 C37 2.9(3) . . . . ? C34 C39 C38 C37 1.1(3) . . . . ? C35 C36 C37 C38 0.2(3) . . . . ? C36 C37 C38 C39 -2.2(3) . . . . ? C41 C42 C43 C44 -0.6(3) . . . . ? C41 C42 C47 C48 2.1(2) . . . . ? C41 C42 C47 C52 -177.65(19) . . . . ? C41 C46 C45 C44 -0.3(3) . . . . ? C42 C43 C44 C45 0.4(3) . . . . ? C42 C47 C48 C49 176.94(18) . . . . ? C42 C47 C52 C51 -178.5(3) . . . . ? C43 C44 C45 C46 0.1(4) . . . . ? C47 C48 C49 C50 1.8(3) . . . . ? C47 C52 C51 C50 1.1(3) . . . . ? C48 C49 C50 C51 1.1(3) . . . . ? C49 C50 C51 C52 -2.6(3) . . . . ? C57 C58 C60 C61 99.6(4) . . . . ? C57 C58 C60 C62 -20.4(4) . . . . ? C57 C58 C60 C63 -145.8(4) . . . . ? C57 C58 C60 C63A 175.4(10) . . . . ? C57 C58 C60 C61A 56.3(7) . . . . ? C57 C58 C60 C62A -56.6(8) . . . . ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_id C60 C58 1 4 C60 C63A 1 4 C60 C61A 1 4 C60 C62A 1 4 C65 C24 1 2 C65 C55A 1 2 C65 C56A 1 2 C65 C54A 1 2 C63A C61A 1 3 C63A C62A 1 3 C61A C62A 1 3 C55A C56A 1 1 C55A C54A 1 1 C56A C54A 1 1 loop_ _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param _restr_equal_distance_class_average _restr_equal_distance_class_esd _restr_equal_distance_class_diff_max 1 0.0400 2.5109 0.0917 0.1287 2 0.0200 1.5346 0.0435 0.0671 3 0.0400 2.4485 0.0434 0.0537 4 0.0200 1.5202 0.0384 0.0627 loop_ _restr_rigu_atom_site_label_1 _restr_rigu_atom_site_label_2 _restr_rigu_target_weight_param _restr_rigu_u13_diff _restr_rigu_u23_diff _restr_rigu_u33_diff C24 C65 0.004000 -0.000897 -0.000300 0.000456 C24 C55A 0.004000 0.002677 -0.006362 -0.003374 C24 C56A 0.004000 -0.007145 -0.006837 -0.007174 C24 C54A 0.004000 0.000622 0.005809 -0.014577 C54 C55 0.004000 -0.023205 0.046856 -0.006453 C54 C56 0.004000 -0.006672 -0.026418 0.003446 C54 C65 0.004000 -0.015256 0.001730 0.005377 C55 C56 0.004000 -0.080427 0.046364 -0.013381 C55 C65 0.004000 -0.008677 -0.004703 0.002435 C56 C65 0.004000 -0.026448 -0.009228 0.004331 C58 C60 0.004000 0.001637 0.000250 -0.001536 C58 C60 0.004000 0.001637 0.000250 -0.001536 C58 C61 0.004000 0.000743 -0.008578 -0.006840 C58 C62 0.004000 -0.006014 0.005002 -0.005714 C58 C63 0.004000 0.009247 0.005921 -0.001485 C58 C63A 0.004000 -0.000544 -0.011328 -0.011227 C58 C61A 0.004000 0.000322 -0.007290 -0.010836 C58 C62A 0.004000 -0.004897 -0.009401 -0.016205 C60 C61 0.004000 -0.011815 -0.011937 -0.014737 C60 C62 0.004000 -0.007331 0.023380 -0.009581 C60 C63 0.004000 -0.009041 0.000070 0.002592 C60 C63A 0.004000 -0.007907 -0.002255 -0.008565 C60 C61A 0.004000 -0.011167 -0.002968 -0.016486 C60 C62A 0.004000 -0.007404 -0.001886 -0.012551 C61 C62 0.004000 0.002031 0.100755 -0.011682 C61 C63 0.004000 -0.058873 -0.056020 0.016736 C62 C63 0.004000 -0.003480 0.035962 -0.001165 C65 C55A 0.004000 -0.006442 -0.010615 -0.006946 C65 C56A 0.004000 -0.010641 -0.009596 -0.012314 C65 C54A 0.004000 0.003803 0.009134 -0.006461 C63A C61A 0.004000 -0.023550 0.038932 0.003956 C63A C62A 0.004000 -0.036478 -0.055912 0.008745 C61A C62A 0.004000 -0.002233 0.036512 -0.016200 C55A C56A 0.004000 -0.016465 -0.003707 0.000440 C55A C54A 0.004000 -0.034547 -0.010915 -0.012903 C56A C54A 0.004000 0.017656 0.045680 -0.012977