#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:10:34 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242475 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132501.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_4132501 loop_ _publ_author_name 'Lou, Alexander J.-T.' 'Righetto, Stefania' 'Barger, Christopher' 'Zuccaccia, Cristiano' 'Cariati, Elena' 'Macchioni, Alceo' 'Marks, Tobin J.' _publ_section_title ; Unprecedented Large Hyperpolarizability of Twisted Chromophores in Polar Media. ; _journal_issue 28 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 8746 _journal_page_last 8755 _journal_paper_doi 10.1021/jacs.8b04320 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety '4(C28 H34 N4)' _chemical_formula_sum 'C112 H136 N16' _chemical_formula_weight 1706.36 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-11-06 _audit_creation_method ; Olex2 1.2 (compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381) ; _cell_angle_alpha 90 _cell_angle_beta 104.666(5) _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 9.6621(10) _cell_length_b 14.6897(17) _cell_length_c 17.747(2) _cell_measurement_reflns_used 9906 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 63.755 _cell_measurement_theta_min 3.961 _cell_volume 2436.8(5) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 99.97 _diffrn_measured_fraction_theta_full 0.878 _diffrn_measured_fraction_theta_max 0.878 _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.1319 _diffrn_reflns_av_unetI/netI 0.0741 _diffrn_reflns_Laue_measured_fraction_full 0.878 _diffrn_reflns_Laue_measured_fraction_max 0.878 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 19835 _diffrn_reflns_point_group_measured_fraction_full 0.878 _diffrn_reflns_point_group_measured_fraction_max 0.878 _diffrn_reflns_theta_full 63.755 _diffrn_reflns_theta_max 63.755 _diffrn_reflns_theta_min 2.574 _exptl_absorpt_coefficient_mu 0.530 _exptl_crystal_density_diffrn 1.163 _exptl_crystal_F_000 920 _exptl_crystal_size_max 0.533 _exptl_crystal_size_mid 0.268 _exptl_crystal_size_min 0.246 _refine_diff_density_max 1.153 _refine_diff_density_min -0.707 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 583 _refine_ls_number_reflns 7052 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.1333 _refine_ls_R_factor_gt 0.1313 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+9.5866P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3236 _refine_ls_wR_factor_ref 0.3247 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6827 _reflns_number_total 7052 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b04320_si_002.cif _cod_data_source_block cb2_199_xtalforalexlou3_0m _cod_original_cell_volume 2436.9(5) _cod_database_code 4132501 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.881 _shelx_estimated_absorpt_t_min 0.765 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C013(H01,H), C014(H01A,H01B), C016(H01C,H01D), C019(H1AA,HC), C01D(H4AA,HF), C01E(H5AA,HG), C01F(H6AA,HH), C01G(H01K,H01L), C01H(H01M,H01N), C01I(H01O, H01P), C01J(H7AA,HI), C01K(H01Q,H01R), C01L(H8AA,HJ), C01M(H01S,H01T), C01N(H9AA,HK), C01Q(H01X,H01Y), C01R(H1BA,HN), C01S(H01Z,HO) 2.b Aromatic/amide H refined with riding coordinates: C00C(H00C), C00D(H00D), C00F(H00F), C00I(H00I), C00Q(H00Q), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C018(H018), C01A(H2AA) 2.c Idealised Me refined as rotating group: C015(H0AA,HA,HB), C017(H01E,H01F,H01G), C01B(H3AA,HD,HE), C01C(H01H,H01I, H01J), C01O(H01U,H01V,H01W), C01P(H0BA,HL,HM) ; _shelx_res_file ; TITL cb2_199_xtalforalexlou3_0m_a.res in P-1 cb2_199_xtalforalexlou3_0m.res created by SHELXL-2017/1 at 10:38:30 on 06-Nov-2017 REM Old TITL CB2_199_XtalForAlexLou3_0m in P-1 #2 REM SHELXT solution in P-1 REM R1 0.191, Rweak 0.022, Alpha 0.079, Orientation as input REM Formula found by SHELXT: C56 N8 CELL 1.54184 9.6621 14.6897 17.7473 90 104.666 90 ZERR 1 0.001 0.0017 0.002 0 0.005 0 LATT 1 SFAC C H N UNIT 112 136 16 L.S. 8 PLAN 20 SIZE 0.246 0.268 0.533 TEMP -173.18 BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.130000 9.586599 FVAR 0.84455 N001 3 0.998099 0.566528 0.156602 11.00000 0.02931 0.01995 = 0.03221 0.00049 0.00413 0.00438 N002 3 0.501647 0.066383 0.343363 11.00000 0.03168 0.02388 = 0.02842 0.00520 0.00592 -0.00017 N003 3 1.064247 0.473051 0.254734 11.00000 0.04977 0.03152 = 0.04446 0.01559 0.01779 0.01221 N004 3 0.436005 -0.027072 0.245040 11.00000 0.05251 0.03032 = 0.04517 -0.01008 0.01957 -0.00770 N005 3 1.228964 0.132301 0.192123 11.00000 0.04548 0.05643 = 0.05708 0.01959 0.01245 0.00981 N006 3 0.581825 0.829447 0.438476 11.00000 0.04252 0.05646 = 0.05305 -0.02224 0.00705 0.00102 N007 3 0.918563 0.329092 0.061623 11.00000 0.04190 0.06229 = 0.05561 0.03230 0.01144 0.00236 N008 3 0.270334 0.632766 0.308236 11.00000 0.04366 0.05059 = 0.06031 -0.01099 0.01425 -0.00282 C009 1 1.109917 0.514894 0.142402 11.00000 0.02480 0.02008 = 0.03771 -0.00206 0.00094 -0.00121 C00A 1 0.640466 0.651059 0.317654 11.00000 0.03424 0.02658 = 0.02929 0.00845 0.00775 0.00519 C00B 1 0.859566 0.150997 0.182040 11.00000 0.04154 0.02497 = 0.02769 0.00011 0.00926 -0.00226 C00C 1 1.175033 0.514404 0.081762 11.00000 0.03664 0.02924 = 0.03750 0.00244 0.00899 0.00358 AFIX 43 H00C 2 1.149302 0.556681 0.040043 11.00000 -1.20000 AFIX 0 C00D 1 0.616395 0.575418 0.267253 11.00000 0.03320 0.03070 = 0.03711 0.00187 0.00907 0.00042 AFIX 43 H00D 2 0.523929 0.548601 0.253532 11.00000 -1.20000 AFIX 0 C00E 1 0.527232 0.040005 0.276053 11.00000 0.04083 0.02220 = 0.03114 0.00408 0.00791 0.00396 C00F 1 0.883527 0.075280 0.232428 11.00000 0.03242 0.03051 = 0.03563 0.00337 0.00478 0.00236 AFIX 43 H00F 2 0.976176 0.048722 0.246188 11.00000 -1.20000 AFIX 0 C00G 1 0.390339 0.014407 0.357321 11.00000 0.02839 0.01938 = 0.03733 0.00712 0.00520 0.00303 C00H 1 0.972865 0.540279 0.223594 11.00000 0.03504 0.02269 = 0.03481 0.00321 0.01025 0.00113 C00I 1 0.326167 0.014554 0.418343 11.00000 0.03823 0.03306 = 0.03773 0.00097 0.00972 -0.00147 AFIX 43 H00I 2 0.352644 0.056625 0.460180 11.00000 -1.20000 AFIX 0 C00J 1 0.777642 0.038112 0.262630 11.00000 0.04187 0.03128 = 0.03251 0.00615 0.00964 -0.00021 C00K 1 0.859946 0.577297 0.257635 11.00000 0.03309 0.02694 = 0.03682 0.00672 0.01001 0.00349 C00L 1 0.528360 0.690641 0.347451 11.00000 0.03810 0.03209 = 0.03172 0.00423 0.01124 0.00167 C00M 1 0.971094 0.190196 0.152324 11.00000 0.03929 0.03400 = 0.02981 0.00480 0.00940 0.00314 C00N 1 1.149351 0.454548 0.203997 11.00000 0.03885 0.02699 = 0.04039 0.00820 0.01217 0.00452 C00O 1 0.722815 0.538893 0.237083 11.00000 0.04098 0.03213 = 0.03441 0.00030 0.01042 0.00465 C00P 1 0.639945 0.077029 0.242687 11.00000 0.03284 0.02688 = 0.03482 -0.00001 0.00920 0.00075 C00Q 1 0.781467 0.686813 0.337947 11.00000 0.04279 0.02374 = 0.03846 -0.00184 0.01141 -0.00007 AFIX 43 H00Q 2 0.802975 0.736731 0.373004 11.00000 -1.20000 AFIX 0 C00R 1 0.556774 0.767096 0.398008 11.00000 0.03062 0.04362 = 0.03867 0.00123 0.01003 0.00192 C00S 1 0.943729 0.266410 0.101761 11.00000 0.02925 0.04153 = 0.03773 0.00416 0.00854 -0.00275 C00T 1 0.718831 0.186775 0.162086 11.00000 0.04582 0.02498 = 0.03585 0.00587 0.01238 0.00498 AFIX 43 H00T 2 0.697933 0.237086 0.127423 11.00000 -1.20000 AFIX 0 C00U 1 0.349769 -0.045703 0.295314 11.00000 0.03972 0.02676 = 0.04482 -0.00267 0.01230 -0.00238 C00V 1 1.279252 0.449644 0.084558 11.00000 0.03549 0.03939 = 0.05052 -0.00297 0.01737 -0.00083 AFIX 43 H00V 2 1.326139 0.446868 0.043583 11.00000 -1.20000 AFIX 0 C00W 1 0.612255 0.151313 0.191043 11.00000 0.03776 0.02576 = 0.04400 0.00501 0.00960 0.00305 AFIX 43 H00W 2 0.518999 0.176918 0.176249 11.00000 -1.20000 AFIX 0 C00X 1 0.886659 0.651188 0.308304 11.00000 0.03920 0.02490 = 0.04582 0.00103 0.01239 -0.00007 AFIX 43 H00X 2 0.979691 0.677179 0.322434 11.00000 -1.20000 AFIX 0 C00Y 1 1.113320 0.157900 0.173923 11.00000 0.04660 0.03716 = 0.03408 0.00840 0.01427 0.00056 C00Z 1 0.220112 -0.050672 0.415054 11.00000 0.03513 0.04172 = 0.05121 0.00984 0.01830 0.00033 AFIX 43 H00Z 2 0.172660 -0.053214 0.455803 11.00000 -1.20000 AFIX 0 C010 1 0.386562 0.658375 0.325895 11.00000 0.04291 0.03173 = 0.03552 0.00212 0.01378 0.00471 C011 1 0.181931 -0.112065 0.353792 11.00000 0.04333 0.03440 = 0.06122 0.00262 0.01641 -0.00994 AFIX 43 H011 2 0.111028 -0.156554 0.354735 11.00000 -1.20000 AFIX 0 C012 1 1.317465 0.388255 0.145899 11.00000 0.04078 0.02938 = 0.06317 0.00263 0.01518 0.00872 AFIX 43 H012 2 1.388521 0.343882 0.144931 11.00000 -1.20000 AFIX 0 C013 1 0.576895 0.140130 0.393504 11.00000 0.05430 0.04441 = 0.02805 -0.00708 0.01236 -0.01978 AFIX 23 H01 2 0.675782 0.144318 0.387460 11.00000 -1.20000 H 2 0.582912 0.124554 0.448514 11.00000 -1.20000 AFIX 0 C014 1 0.923931 0.640641 0.106965 11.00000 0.05425 0.04394 = 0.03076 0.01414 0.00874 0.02470 AFIX 23 H01A 2 0.825009 0.644808 0.112960 11.00000 -1.20000 H01B 2 0.917793 0.625107 0.051934 11.00000 -1.20000 AFIX 0 C015 1 0.808796 -0.042997 0.316022 11.00000 0.04050 0.04987 = 0.05954 0.02251 0.00842 0.00382 AFIX 137 H0AA 2 0.890971 -0.029622 0.359805 11.00000 -1.50000 HA 2 0.830660 -0.095754 0.287259 11.00000 -1.50000 HB 2 0.725049 -0.056448 0.335778 11.00000 -1.50000 AFIX 0 C016 1 1.088473 0.433876 0.334348 11.00000 0.06127 0.04462 = 0.05029 0.00436 0.01798 0.00247 AFIX 23 H01C 2 1.036226 0.470364 0.365126 11.00000 -1.20000 H01D 2 1.191704 0.436336 0.360885 11.00000 -1.20000 AFIX 0 C017 1 0.690488 0.457442 0.183343 11.00000 0.04078 0.04887 = 0.06258 -0.01697 0.01169 -0.00069 AFIX 137 H01E 2 0.698554 0.401607 0.214377 11.00000 -1.50000 H01F 2 0.758844 0.455289 0.150934 11.00000 -1.50000 H01G 2 0.593123 0.462657 0.149902 11.00000 -1.50000 AFIX 0 C018 1 1.257073 0.389280 0.207199 11.00000 0.04906 0.03491 = 0.06090 0.01837 0.01719 0.01384 AFIX 43 H018 2 1.285936 0.348315 0.249707 11.00000 -1.20000 AFIX 0 C019 1 0.410760 -0.066954 0.165135 11.00000 0.05869 0.04883 = 0.04561 -0.00064 0.01354 0.00431 AFIX 23 H1AA 2 0.461933 -0.030532 0.133764 11.00000 -1.20000 HC 2 0.307299 -0.065234 0.139025 11.00000 -1.20000 AFIX 0 C01A 1 0.242840 -0.110688 0.292197 11.00000 0.05596 0.03108 = 0.06363 -0.01218 0.01957 -0.01242 AFIX 43 H2AA 2 0.214104 -0.151610 0.249649 11.00000 -1.20000 AFIX 0 C01B 1 0.461487 -0.350448 0.018961 11.00000 0.05967 0.05282 = 0.06738 0.00988 0.02670 0.00972 AFIX 137 H3AA 2 0.495257 -0.413445 0.027348 11.00000 -1.50000 HD 2 0.519029 -0.317636 -0.010432 11.00000 -1.50000 HE 2 0.360896 -0.350077 -0.010468 11.00000 -1.50000 AFIX 0 C01C 1 1.037415 0.149653 0.480430 11.00000 0.05640 0.05496 = 0.06858 0.00171 0.02566 -0.00509 AFIX 137 H01H 2 1.001405 0.087182 0.471489 11.00000 -1.50000 H01I 2 0.981284 0.183008 0.510283 11.00000 -1.50000 H01J 2 1.138092 0.148474 0.509688 11.00000 -1.50000 AFIX 0 C01D 1 0.426724 -0.208143 0.088873 11.00000 0.07021 0.06097 = 0.04567 -0.00910 0.01947 -0.01078 AFIX 23 H4AA 2 0.322147 -0.205387 0.065926 11.00000 -1.20000 HF 2 0.474373 -0.174129 0.054340 11.00000 -1.20000 AFIX 0 C01E 1 0.506766 0.230522 0.375948 11.00000 0.12055 0.03202 = 0.05109 -0.00844 0.04071 -0.01699 AFIX 23 H5AA 2 0.411841 0.230600 0.387606 11.00000 -1.20000 HG 2 0.494400 0.246529 0.320450 11.00000 -1.20000 AFIX 0 C01F 1 0.475365 -0.305858 0.094391 11.00000 0.08171 0.05708 = 0.05248 0.00655 0.01835 -0.01083 AFIX 23 H6AA 2 0.576880 -0.308321 0.124162 11.00000 -1.20000 HH 2 0.418878 -0.340550 0.124049 11.00000 -1.20000 AFIX 0 C01G 1 0.992742 0.730808 0.123957 11.00000 0.11216 0.02969 = 0.05742 0.01450 0.03705 0.02043 AFIX 23 H01K 2 1.089010 0.729888 0.113980 11.00000 -1.20000 H01L 2 1.003032 0.747086 0.179234 11.00000 -1.20000 AFIX 0 C01H 1 1.073566 0.292113 0.410077 11.00000 0.07487 0.06194 = 0.05023 0.01991 0.02000 0.01426 AFIX 23 H01M 2 1.178290 0.294589 0.432592 11.00000 -1.20000 H01N 2 1.027030 0.326534 0.444885 11.00000 -1.20000 AFIX 0 C01I 1 1.037441 0.336325 0.330167 11.00000 0.07047 0.04685 = 0.06003 0.00020 0.02026 0.00024 AFIX 23 H01O 2 1.082838 0.301401 0.295139 11.00000 -1.20000 H01P 2 0.932587 0.334658 0.307967 11.00000 -1.20000 AFIX 0 C01J 1 0.463114 -0.163764 0.170250 11.00000 0.07123 0.05533 = 0.05086 0.00849 0.01797 0.00750 AFIX 23 H7AA 2 0.417795 -0.198858 0.205212 11.00000 -1.20000 HI 2 0.567959 -0.164920 0.192547 11.00000 -1.20000 AFIX 0 C01K 1 1.024723 0.194694 0.405838 11.00000 0.08708 0.05095 = 0.05749 -0.00399 0.01787 0.01568 AFIX 23 H01Q 2 0.923241 0.192418 0.375993 11.00000 -1.20000 H01R 2 1.080824 0.159625 0.376206 11.00000 -1.20000 AFIX 0 C01L 1 0.654288 0.461461 0.465222 11.00000 0.08587 0.04751 = 0.06142 0.00543 0.00736 -0.01785 AFIX 23 H8AA 2 0.603489 0.520037 0.451494 11.00000 -1.20000 HJ 2 0.654919 0.447770 0.519928 11.00000 -1.20000 AFIX 0 C01M 1 0.846605 0.962766 0.033682 11.00000 0.09257 0.05308 = 0.05898 -0.00101 0.00129 0.02358 AFIX 23 H01S 2 0.894538 1.022418 0.046332 11.00000 -1.20000 H01T 2 0.844272 0.949335 -0.021290 11.00000 -1.20000 AFIX 0 C01N 1 0.612317 0.300266 0.430969 11.00000 0.11715 0.05482 = 0.05458 -0.00480 0.02347 -0.02140 AFIX 23 H9AA 2 0.615308 0.286626 0.485987 11.00000 -1.20000 HK 2 0.710059 0.292086 0.424052 11.00000 -1.20000 AFIX 0 C01O 1 0.702570 0.973001 0.038475 11.00000 0.10255 0.07093 = 0.05799 0.00686 0.01398 -0.00362 AFIX 137 H01U 2 0.645023 0.922132 0.011629 11.00000 -1.50000 H01V 2 0.663779 1.030418 0.013811 11.00000 -1.50000 H01W 2 0.699754 0.973499 0.093285 11.00000 -1.50000 AFIX 0 C01P 1 0.797732 0.473353 0.461233 11.00000 0.10029 0.06367 = 0.06071 -0.00098 0.01473 0.00492 AFIX 137 H0BA 2 0.835862 0.529862 0.487894 11.00000 -1.50000 HL 2 0.801053 0.476671 0.406567 11.00000 -1.50000 HM 2 0.855532 0.421756 0.486477 11.00000 -1.50000 AFIX 0 C01Q 1 0.894981 0.801683 0.069411 11.00000 0.18504 0.04773 = 0.06050 0.02213 0.04502 0.04555 AFIX 23 H01X 2 0.891703 0.786390 0.014659 11.00000 -1.20000 H01Y 2 0.796537 0.796134 0.075900 11.00000 -1.20000 AFIX 0 C01R 1 0.570565 0.389444 0.415029 11.00000 0.20977 0.08053 = 0.05890 0.01594 -0.02145 -0.07929 AFIX 23 H1BA 2 0.469837 0.394855 0.417792 11.00000 -1.20000 HN 2 0.572543 0.402426 0.360573 11.00000 -1.20000 AFIX 0 C01S 1 0.939734 0.892196 0.083342 11.00000 0.12050 0.06757 = 0.06575 0.00305 -0.00487 0.02522 AFIX 23 H01Z 2 1.037345 0.897571 0.075609 11.00000 -1.20000 HO 2 0.946049 0.906382 0.138645 11.00000 -1.20000 AFIX 0 HKLF 4 REM cb2_199_xtalforalexlou3_0m_a.res in P-1 REM R1 = 0.1313 for 6827 Fo > 4sig(Fo) and 0.1333 for all 7052 data REM 583 parameters refined using 0 restraints END WGHT 0.1298 9.5861 REM Highest difference peak 1.153, deepest hole -0.707, 1-sigma level 0.091 Q1 1 0.4952 0.3226 0.4117 11.00000 0.05 1.15 Q2 1 0.8389 0.8599 0.0948 11.00000 0.05 1.12 Q3 1 1.0103 0.8210 0.0889 11.00000 0.05 0.98 Q4 1 1.0008 0.3937 0.2927 11.00000 0.05 0.85 Q5 1 0.5004 -0.1018 0.2075 11.00000 0.05 0.84 Q6 1 0.3597 -0.1182 0.1310 11.00000 0.05 0.68 Q7 1 1.1395 0.3825 0.3646 11.00000 0.05 0.64 Q8 1 0.6655 0.3500 0.3990 11.00000 0.05 0.64 Q9 1 0.5605 -0.2898 -0.0092 11.00000 0.05 0.58 Q10 1 0.9301 0.2142 0.5058 11.00000 0.05 0.54 Q11 1 1.0632 0.7422 0.1696 11.00000 0.05 0.44 Q12 1 1.0173 0.4377 0.2149 11.00000 0.05 0.43 Q13 1 0.4850 -0.0575 0.2862 11.00000 0.05 0.40 Q14 1 0.3720 -0.2793 0.0653 11.00000 0.05 0.37 Q15 1 0.4484 0.2441 0.3306 11.00000 0.05 0.37 Q16 1 0.9343 0.1792 0.4328 11.00000 0.05 0.36 Q17 1 1.1434 0.2151 0.4370 11.00000 0.05 0.36 Q18 1 1.1030 0.4410 0.1594 11.00000 0.05 0.35 Q19 1 0.3998 -0.0560 0.3416 11.00000 0.05 0.34 Q20 1 0.3241 -0.2089 0.0962 11.00000 0.05 0.33 ; _shelx_res_checksum 21155 _shelx_hkl_file ; 0 0 -1 0.63 0.09 0 0 -1 0.78 0.08 0 0 -1 -0.04 0.02 0 0 1 0.56 0.09 0 0 1 0.00 0.01 0 0 1 0.00 0.02 0 0 1 0.95 0.08 0 0 -3 1.32 0.23 0 0 -3 1.45 0.22 0 0 3 1.27 0.28 0 0 3 0.95 0.21 0 0 3 1.45 0.21 0 0 -4 3735.38 20.06 0 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100.68 2.90 -5 -3 14 60.73 2.75 -5 -3 14 65.75 2.81 -5 3 14 58.53 2.64 -5 3 14 58.90 2.86 5 3 -14 153.26 4.14 -5 -3 13 120.32 3.01 -5 -3 13 82.46 3.08 -5 -3 13 83.45 3.08 -5 -3 13 99.11 3.56 -5 -3 13 75.29 2.41 -5 3 13 75.62 2.89 -5 3 13 78.98 3.13 5 3 -13 165.61 4.17 -5 -3 12 6.14 0.89 -5 -3 12 3.81 0.97 -5 -3 12 3.84 1.04 -5 -3 12 2.20 1.10 -5 -3 12 2.65 0.73 -5 3 12 4.68 1.02 -5 3 12 3.45 1.06 -5 -3 11 133.67 2.79 -5 -3 11 99.43 3.14 -5 -3 11 100.14 3.13 -5 -3 11 119.67 3.55 -5 -3 11 96.34 2.36 -5 -3 11 181.07 2.94 -5 3 11 95.77 2.68 -5 3 11 101.55 3.08 -5 3 11 96.17 3.13 -5 3 11 117.18 3.79 -5 -3 10 49.27 1.62 -5 -3 10 34.71 1.88 -5 -3 10 33.80 1.89 -5 -3 10 25.24 1.85 -5 -3 10 21.36 1.15 -5 -3 10 51.88 1.49 -5 3 10 38.13 1.67 -5 3 10 35.80 1.85 -5 3 10 29.85 1.80 -5 3 10 37.52 1.92 -5 -3 9 178.47 2.71 -5 -3 9 136.10 3.37 -5 -3 9 133.11 3.34 -5 -3 9 147.24 3.62 -5 -3 9 123.94 2.24 -5 -3 9 209.95 2.46 -5 3 9 119.09 2.65 -5 3 9 122.49 3.10 -5 3 9 118.44 3.14 -5 3 9 150.09 3.46 -5 -3 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0.74 -5 3 -4 1.92 0.67 -5 3 -4 2.96 0.78 -5 3 -4 2.12 0.68 -5 -3 -5 5.41 0.84 -5 -3 -5 4.78 0.99 -5 -3 -5 5.30 1.06 -5 -3 -5 8.22 1.23 -5 -3 -5 6.69 1.03 -5 3 -5 6.32 1.01 -5 3 -5 8.65 1.19 -5 -3 -6 48.26 2.31 -5 -3 -6 48.56 2.31 -5 -3 -6 64.68 2.65 -5 3 -6 46.68 2.11 -5 3 -6 60.78 2.38 -5 -3 -7 450.16 6.76 -5 -3 -7 435.83 6.66 -5 -3 -7 577.48 7.65 -5 3 -7 419.30 6.10 -5 3 -7 503.26 6.60 -5 -3 -8 25.72 2.07 -5 -3 -8 22.23 1.87 -5 -3 -8 28.28 2.05 -5 3 -8 25.15 1.87 -5 -3 -9 64.63 2.98 -5 -3 -9 59.49 2.80 -5 -3 -9 83.06 3.22 -5 3 -9 68.11 2.79 -5 -3 -10 402.13 6.83 -5 -3 -10 349.92 6.37 -5 -3 -10 454.12 8.40 -5 3 -10 372.87 6.12 -5 -3 -11 185.27 4.74 -5 3 -11 157.90 4.05 -5 -3 -12 222.75 5.02 -5 3 -12 208.29 4.49 -5 -3 -13 26.34 2.06 -5 3 -13 22.12 1.76 -5 -3 -14 105.66 3.22 -5 -4 19 2.18 0.67 -5 4 18 71.18 2.76 5 4 -18 139.88 3.59 -5 4 17 4.54 1.22 5 4 -17 9.23 1.45 -5 -4 16 13.93 1.34 -5 4 16 13.78 1.86 5 4 -16 16.96 1.93 -5 -4 15 19.09 1.50 -5 -4 15 10.97 1.49 -5 4 15 13.42 1.82 5 4 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211.68 4.00 -5 -5 5 148.07 3.44 -5 -5 5 123.17 3.11 -5 5 5 180.21 3.63 -5 5 5 160.83 3.05 -5 5 5 200.16 3.91 5 -5 -5 214.07 2.96 -5 -5 4 283.25 2.69 -5 -5 4 294.12 4.40 -5 -5 4 355.95 5.18 -5 -5 4 275.34 4.21 -5 -5 4 342.44 5.04 -5 -5 4 258.81 4.47 -5 5 4 276.39 4.06 -5 5 4 317.96 4.87 5 -5 -4 341.01 3.63 -5 -5 3 116.12 1.75 -5 -5 3 117.94 2.83 -5 -5 3 126.63 3.12 -5 -5 3 164.16 3.51 -5 -5 3 121.25 2.82 -5 -5 3 149.28 3.36 -5 -5 3 142.43 3.35 -5 5 3 116.51 2.89 -5 5 3 123.57 3.11 5 -5 -3 140.71 2.35 -5 -5 2 16.25 0.79 -5 -5 2 14.62 1.24 -5 -5 2 16.57 1.36 -5 -5 2 22.66 1.49 -5 -5 2 17.17 1.23 -5 -5 2 19.90 1.26 -5 -5 2 22.14 1.45 -5 -5 2 20.95 1.52 -5 5 2 14.92 1.31 5 -5 -2 19.29 1.03 -5 -5 1 448.67 3.74 -5 -5 1 419.93 5.25 -5 -5 1 442.06 5.72 -5 -5 1 615.71 6.54 -5 -5 1 538.71 5.56 -5 -5 1 574.43 6.49 -5 -5 1 452.09 5.79 -5 5 1 523.59 6.15 -5 5 1 501.50 6.14 5 -5 -1 519.27 4.54 -5 -5 0 15.86 0.91 -5 -5 0 15.21 1.21 -5 -5 0 14.99 1.24 -5 -5 0 15.62 1.35 -5 -5 0 20.15 1.30 -5 -5 0 20.07 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92.70 3.21 -5 -5 -6 129.47 3.75 -5 5 -6 108.23 3.22 -5 -5 -7 16.76 1.65 -5 -5 -7 16.73 1.77 -5 -5 -7 15.86 1.69 -5 -5 -7 21.69 1.91 -5 5 -7 13.51 1.61 -5 -5 -8 286.91 5.33 -5 -5 -8 295.23 5.66 -5 -5 -8 284.12 5.69 -5 -5 -8 379.72 6.57 -5 -5 -9 30.59 2.07 -5 -5 -9 35.40 2.35 -5 -5 -9 32.20 2.24 -5 -5 -9 41.09 2.50 -5 -5 -10 11.88 1.59 -5 -5 -10 10.52 1.61 -5 -5 -10 10.89 1.79 -5 -5 -11 99.17 3.22 -5 -5 -11 102.36 3.48 -5 -5 -12 2.87 0.92 -5 -5 -12 4.33 1.20 -5 -5 -13 53.08 2.43 -5 -6 18 34.97 1.59 -5 -6 18 31.33 1.46 5 6 -18 52.16 2.32 -5 -6 17 8.96 1.09 -5 -6 17 9.93 1.16 -5 6 17 10.45 1.42 5 6 -17 13.18 1.61 -5 -6 16 1.10 0.64 -5 -6 16 1.52 0.73 -5 6 16 0.64 0.87 5 6 -16 0.89 1.00 -5 -6 15 6.74 1.04 -5 -6 15 7.06 1.10 -5 6 15 4.31 1.17 5 6 -15 10.24 1.59 -5 -6 14 17.71 1.46 -5 -6 14 10.08 1.25 -5 6 14 10.75 1.53 -5 -6 13 43.40 1.99 -5 -6 13 27.70 1.67 -5 6 13 19.97 1.88 -5 -6 12 320.46 4.79 -5 -6 12 203.44 3.76 -5 6 12 189.94 4.44 -5 -6 11 193.17 3.61 -5 -6 11 144.81 3.08 -5 6 11 139.19 3.73 -5 -6 10 337.73 4.49 -5 -6 10 246.04 3.76 -5 -6 10 371.37 4.38 -5 6 10 232.22 4.58 -5 -6 9 318.70 4.13 -5 -6 9 322.04 5.47 -5 -6 9 208.73 4.15 -5 -6 9 277.42 4.87 -5 -6 9 231.83 4.38 -5 -6 9 227.95 4.91 -5 -6 9 223.62 3.39 -5 -6 9 326.15 3.82 -5 6 9 193.78 4.02 -5 -6 8 16.00 1.05 -5 -6 8 16.26 1.53 -5 -6 8 10.50 1.13 -5 -6 8 15.09 1.36 -5 -6 8 16.74 1.88 -5 -6 8 13.16 1.00 -5 -6 8 16.95 0.94 -5 6 8 16.89 1.42 -5 -6 7 112.46 2.23 -5 -6 7 131.28 3.49 -5 -6 7 90.21 2.62 -5 -6 7 122.79 3.27 -5 -6 7 112.75 3.23 -5 -6 7 102.74 3.22 -5 -6 7 90.66 1.96 -5 -6 7 106.44 1.88 -5 6 7 114.64 3.11 -5 -6 6 34.27 1.24 -5 -6 6 39.50 2.01 -5 -6 6 27.40 1.51 -5 -6 6 34.37 1.83 -5 -6 6 33.60 1.96 -5 -6 6 28.97 1.91 -5 -6 6 27.16 1.10 -5 -6 6 29.45 0.95 -5 6 6 31.74 1.77 -5 -6 5 55.12 1.47 -5 -6 5 70.06 2.54 -5 -6 5 49.32 1.90 -5 -6 5 64.58 2.41 -5 -6 5 53.40 2.36 -5 -6 5 41.20 2.07 -5 -6 5 49.09 1.36 -5 -6 5 42.96 1.04 -5 6 5 61.15 2.34 -5 -6 4 329.92 3.35 -5 -6 4 414.47 5.84 -5 -6 4 314.23 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278.33 4.06 -8 5 7 276.49 5.68 -8 5 7 160.07 2.93 -8 -5 6 16.91 1.93 -8 -5 6 16.27 1.70 -8 -5 6 12.30 1.79 -8 -5 6 10.26 1.54 -8 5 6 17.35 1.27 -8 5 6 15.75 1.83 -8 5 6 8.09 0.99 -8 -5 5 3.50 1.19 -8 -5 5 6.93 1.36 -8 -5 5 2.02 1.16 -8 -5 5 2.30 1.02 -8 5 5 4.33 0.80 -8 5 5 3.96 1.15 -8 -5 4 101.08 3.48 -8 -5 4 113.62 3.73 -8 -5 4 72.96 3.25 -8 5 4 119.62 2.79 -8 5 4 95.59 3.50 -8 -5 3 17.32 1.87 -8 -5 3 18.99 1.84 -8 -5 3 17.33 2.07 -8 -5 3 14.75 0.73 -8 -5 3 15.34 0.72 -8 5 3 16.70 1.32 -8 5 3 15.12 1.83 -8 -5 2 10.99 1.64 -8 -5 2 14.21 1.78 -8 -5 2 16.76 2.00 -8 -5 2 12.67 0.79 -8 -5 2 12.86 0.77 -8 5 2 17.76 1.38 -8 5 2 12.24 1.67 -8 -5 1 2.26 1.08 -8 -5 1 1.89 1.04 -8 -5 1 3.21 1.24 -8 -5 1 1.69 1.14 -8 -5 1 0.49 0.42 -8 5 1 3.35 0.86 -8 5 1 1.65 1.00 -8 -5 0 274.72 5.53 -8 -5 0 246.55 5.41 -8 -5 0 266.15 5.43 -8 -5 0 206.13 2.93 -8 5 0 435.55 5.57 -8 5 0 290.68 5.68 -8 -5 -1 19.41 1.97 -8 -5 -1 16.76 1.85 -8 -5 -1 18.25 2.07 -8 -5 -1 11.01 0.99 -8 5 -1 26.01 1.78 -8 5 -1 17.89 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1.99 0.95 -9 7 7 0.94 0.45 -9 -7 6 102.40 1.62 -9 -7 6 88.25 1.50 -9 7 6 141.09 2.71 -9 7 6 104.00 3.36 -9 7 6 63.71 1.66 -9 -7 5 7.36 0.62 -9 -7 5 6.88 0.62 -9 7 5 10.53 1.08 -9 7 5 8.75 1.37 -9 7 5 5.48 0.72 -9 -7 4 32.13 1.04 -9 7 4 55.99 1.89 -9 7 4 39.55 2.29 -9 7 4 27.13 1.28 -9 -7 3 3.42 0.53 -9 7 3 3.38 0.76 -9 7 3 3.25 1.04 -9 7 3 1.76 0.57 -9 -7 2 1.35 0.41 -9 7 2 4.23 0.81 -9 7 2 2.76 0.98 -9 7 2 0.62 0.54 -9 -7 1 58.07 1.54 -9 7 1 116.48 2.68 -9 7 1 79.21 2.92 -9 -7 0 5.85 0.71 -9 7 0 15.30 1.30 -9 7 0 7.27 1.24 -9 7 0 9.34 1.34 -9 -7 -1 7.54 0.79 -9 7 -1 23.56 1.44 -9 7 -1 9.39 1.30 -9 7 -1 14.12 1.50 -9 -7 -2 16.48 1.00 -9 7 -2 35.12 1.62 -9 7 -2 26.20 1.71 -9 7 -3 9.33 1.06 -9 7 -3 5.62 0.98 -9 -8 11 13.44 0.74 -9 8 11 15.08 0.92 -9 -8 10 4.39 0.54 -9 8 10 3.06 0.61 -9 8 10 2.53 0.85 -9 8 10 2.65 0.81 -9 8 10 1.69 0.40 -9 8 10 2.20 0.42 -9 -8 9 10.42 0.73 -9 8 9 9.44 0.94 -9 8 9 6.40 1.15 -9 8 9 5.04 1.00 -9 8 9 4.57 0.57 -9 8 9 5.11 0.60 -9 -8 8 13.30 0.77 -9 8 8 11.99 1.03 -9 8 8 7.67 1.20 -9 8 8 5.51 0.67 -9 8 8 6.80 0.78 -9 -8 7 15.40 0.80 -9 8 7 20.90 1.24 -9 8 7 14.62 1.50 -9 8 7 8.67 0.86 -9 -8 6 4.73 0.55 -9 8 6 8.78 1.01 -9 8 6 5.97 1.16 -9 8 6 2.88 0.61 -9 -8 5 9.55 0.72 -9 8 5 14.11 1.16 -9 8 5 9.30 1.38 -9 8 5 5.76 0.76 -9 -8 4 0.65 0.38 -9 8 4 1.63 0.63 -9 8 4 1.42 0.87 -9 8 4 0.85 0.52 -9 -8 3 26.18 1.04 -9 8 3 47.38 1.79 -9 8 3 32.45 2.05 -9 -8 2 5.71 0.68 -9 8 2 8.88 1.09 -9 8 2 7.37 1.25 -9 -8 1 6.46 0.72 -9 8 1 18.77 1.35 -9 8 1 13.95 1.53 -9 -8 0 15.15 0.91 -9 8 0 30.43 1.57 -9 8 0 18.10 1.54 -9 8 0 20.70 1.65 -9 -8 -1 9.27 0.80 -9 8 -1 19.34 1.32 -9 8 -1 12.89 1.38 -9 -8 -2 1.46 0.47 -9 8 -2 3.12 0.74 -9 8 -2 2.23 0.79 -9 -9 9 69.79 1.38 -9 9 9 70.05 1.78 -9 9 9 33.75 1.04 -9 9 9 40.11 1.09 -9 -9 8 1.58 0.46 -9 9 8 2.30 0.61 -9 9 8 0.57 0.66 -9 9 8 0.34 0.41 -9 9 8 0.72 0.44 -9 -9 7 126.61 1.86 -9 9 7 140.84 2.60 -9 9 7 99.08 2.83 -9 9 7 64.73 1.62 -9 -9 6 9.88 0.73 -9 9 6 11.35 1.08 -9 9 6 9.45 1.27 -9 9 6 6.23 0.74 -9 -9 5 19.72 0.91 -9 9 5 26.31 1.39 -9 9 5 19.49 1.60 -9 9 5 12.56 1.16 -9 -9 4 1.56 0.45 -9 9 4 1.30 0.63 -9 9 4 2.28 0.87 -9 -9 3 50.47 1.35 -9 9 3 92.17 2.32 -9 9 3 58.30 2.39 -9 -9 2 48.11 1.36 -9 9 2 84.03 2.23 -9 9 2 57.69 2.36 -9 -9 1 2.61 0.52 -9 9 1 3.98 0.81 -9 9 1 2.20 0.83 -9 -9 0 1.24 0.42 -9 9 0 1.48 0.75 -9 -9 -1 0.71 0.40 -9 9 -1 1.38 0.72 -9 -10 6 3.01 0.50 -9 10 6 1.53 1.00 -9 10 6 1.16 0.46 -9 -10 5 5.74 0.64 -9 10 5 4.94 0.93 -9 10 5 4.33 0.71 -9 -10 4 3.87 0.54 -9 10 4 3.31 0.86 -9 -10 3 7.83 0.69 -9 10 3 6.17 1.02 -9 -10 2 4.67 0.58 -9 10 2 6.41 1.01 -10 0 13 -0.59 0.71 -10 0 13 0.48 0.31 -10 0 12 10.58 1.40 -10 0 12 11.78 0.71 -10 0 11 0.48 0.79 -10 0 11 0.20 0.81 -10 0 11 0.15 0.30 -10 0 10 119.81 3.33 -10 0 10 120.56 3.49 -10 0 10 99.24 1.64 -10 0 10 156.05 1.99 -10 0 9 1.18 0.90 -10 0 9 1.00 0.92 -10 0 9 0.42 0.29 -10 0 9 0.12 0.30 -10 0 8 1.78 1.00 -10 0 8 1.74 0.95 -10 0 8 2.10 0.37 -10 0 8 3.69 0.44 -10 0 7 -0.46 0.87 -10 0 7 -0.31 0.86 -10 0 7 0.21 0.83 -10 0 7 0.01 0.25 -10 0 7 0.14 0.29 -10 0 6 50.70 2.58 -10 0 6 36.31 2.30 -10 0 6 32.02 2.10 -10 0 6 31.10 0.93 -10 0 6 42.39 1.09 -10 0 5 2.14 1.02 -10 0 5 1.88 1.03 -10 0 5 -0.16 0.78 -10 0 5 0.45 0.31 -10 0 5 0.86 0.36 -10 0 4 261.44 5.23 -10 0 4 196.06 4.59 -10 0 4 178.42 4.08 -10 0 4 199.99 2.42 -10 0 3 0.58 0.88 -10 0 3 -0.14 0.86 -10 0 3 0.94 0.80 -10 0 3 0.81 0.43 -10 0 2 2.05 1.05 -10 0 2 2.48 1.09 -10 0 2 2.81 0.57 -10 0 1 0.48 0.84 -10 0 1 0.01 0.84 -10 0 1 0.13 0.48 -10 0 1 0.28 0.42 -10 0 0 3.15 1.01 -10 0 0 4.07 1.10 -10 0 0 3.81 0.68 -10 0 -1 0.02 0.79 -10 0 -1 0.48 0.49 -10 0 -2 2.24 0.92 -10 0 -2 1.46 0.56 -10 0 -3 0.49 0.97 -10 -1 13 1.98 0.92 -10 -1 13 2.36 0.40 -10 1 13 0.84 0.80 -10 1 13 3.08 0.49 -10 -1 12 -0.26 0.79 -10 -1 12 0.78 0.33 -10 -1 12 0.42 0.53 -10 1 12 1.11 0.83 -10 1 12 0.72 0.36 -10 -1 11 1.60 0.88 -10 -1 11 0.81 0.88 -10 -1 11 0.77 0.33 -10 -1 11 1.50 0.36 -10 1 11 0.44 0.74 -10 1 11 0.72 0.81 -10 1 11 0.90 0.37 -10 -1 10 2.17 0.96 -10 -1 10 1.21 0.92 -10 -1 10 2.10 0.37 -10 -1 10 2.29 0.37 -10 1 10 2.01 0.93 -10 1 10 1.92 0.94 -10 1 10 2.70 0.47 -10 -1 9 32.83 2.09 -10 -1 9 30.92 2.08 -10 1 9 31.83 2.04 -10 1 9 33.47 2.15 -10 1 9 39.15 1.16 -10 -1 8 82.59 3.07 -10 -1 8 76.85 2.94 -10 1 8 88.83 3.14 -10 1 8 87.91 3.14 -10 1 8 106.24 1.80 -10 -1 7 44.50 2.46 -10 -1 7 34.80 2.25 -10 -1 7 32.66 2.10 -10 1 7 46.57 2.47 -10 1 7 30.79 2.16 -10 1 7 27.92 2.03 -10 1 7 37.94 1.15 -10 -1 6 7.88 1.50 -10 -1 6 5.07 1.24 -10 -1 6 3.77 1.11 -10 1 6 8.91 1.47 -10 1 6 6.21 1.30 -10 1 6 6.64 1.27 -10 1 6 5.78 0.66 -10 -1 5 109.94 3.55 -10 -1 5 83.63 3.17 -10 -1 5 71.96 2.77 -10 -1 5 83.87 1.34 -10 1 5 112.18 3.51 -10 1 5 80.58 3.12 -10 1 5 72.10 2.85 -10 1 5 92.21 1.77 -10 -1 4 4.64 1.25 -10 -1 4 1.53 1.05 -10 -1 4 2.76 0.98 -10 -1 4 2.47 0.40 -10 1 4 2.81 1.06 -10 1 4 0.69 0.93 -10 1 4 1.84 0.93 -10 1 4 1.33 0.46 -10 -1 3 17.46 1.83 -10 -1 3 16.05 1.81 -10 -1 3 16.02 0.85 -10 1 3 17.46 1.76 -10 1 3 18.80 1.88 -10 1 3 15.42 1.61 -10 1 3 17.37 1.00 -10 -1 2 5.90 1.27 -10 -1 2 3.35 1.11 -10 -1 2 2.91 0.56 -10 1 2 6.11 1.25 -10 1 2 2.98 1.05 -10 1 2 2.98 0.60 -10 -1 1 5.37 1.21 -10 -1 1 2.22 1.01 -10 -1 1 1.72 0.52 -10 1 1 4.27 1.12 -10 1 1 2.19 1.00 -10 1 1 2.07 0.54 -10 -1 0 59.90 2.60 -10 -1 0 44.83 2.22 -10 -1 0 42.06 1.41 -10 1 0 63.78 2.59 -10 1 0 46.88 2.23 -10 1 0 45.61 1.56 -10 1 0 45.54 1.54 -10 -1 -1 73.31 2.78 -10 -1 -1 41.49 1.43 -10 1 -1 75.19 2.70 -10 1 -1 47.34 1.61 -10 -1 -2 0.87 0.84 -10 -1 -2 0.89 0.50 -10 1 -2 0.88 0.80 -10 -1 -3 21.23 1.94 -10 -2 13 31.76 1.90 -10 -2 13 38.65 0.94 -10 2 13 26.40 1.67 -10 2 13 37.88 1.19 -10 -2 12 1.47 0.91 -10 -2 12 1.49 0.33 -10 -2 12 1.01 0.32 -10 2 12 1.19 0.83 -10 2 12 1.55 0.43 -10 -2 11 27.08 1.84 -10 -2 11 26.46 1.93 -10 2 11 29.68 1.77 -10 2 11 31.68 1.95 -10 2 11 34.57 1.19 -10 -2 10 27.93 1.91 -10 -2 10 24.89 1.94 -10 2 10 23.09 1.72 -10 2 10 27.02 1.93 -10 2 10 28.87 1.11 -10 -2 9 5.11 1.20 -10 -2 9 3.84 1.10 -10 2 9 5.20 1.14 -10 2 9 5.29 1.17 -10 2 9 6.70 0.71 -10 -2 8 87.35 3.13 -10 -2 8 76.89 2.89 -10 2 8 85.60 3.08 -10 2 8 84.28 3.04 -10 2 8 97.60 1.88 -10 -2 7 9.86 1.53 -10 -2 7 7.89 1.38 -10 -2 7 5.79 1.19 -10 2 7 8.79 1.40 -10 2 7 7.51 1.35 -10 2 7 7.35 0.74 -10 -2 6 1.92 1.08 -10 -2 6 1.62 1.04 -10 -2 6 1.28 0.90 -10 2 6 0.96 0.92 -10 2 6 1.08 0.96 -10 2 6 0.51 0.84 -10 2 6 0.89 0.43 -10 -2 5 66.38 2.88 -10 -2 5 45.94 2.51 -10 -2 5 40.27 2.17 -10 2 5 64.45 2.71 -10 2 5 42.87 2.40 -10 2 5 43.35 2.36 -10 2 5 58.10 1.56 -10 -2 4 190.74 4.52 -10 -2 4 157.01 4.13 -10 2 4 182.35 4.24 -10 2 4 137.34 3.88 -10 2 4 138.06 3.73 -10 2 4 156.12 2.51 -10 -2 3 14.85 1.76 -10 -2 3 13.36 1.68 -10 -2 3 10.85 0.71 -10 2 3 16.48 1.71 -10 2 3 13.04 1.62 -10 2 3 12.16 1.50 -10 2 3 11.80 0.94 -10 -2 2 7.77 1.47 -10 -2 2 9.95 1.46 -10 -2 2 7.74 0.70 -10 2 2 5.95 1.21 -10 2 2 8.01 1.35 -10 2 2 8.21 1.30 -10 2 2 8.17 0.89 -10 -2 1 38.66 2.25 -10 -2 1 26.26 1.93 -10 -2 1 21.70 1.00 -10 2 1 39.10 2.12 -10 2 1 24.63 1.88 -10 2 1 24.99 1.23 -10 -2 0 34.91 2.13 -10 -2 0 27.72 1.93 -10 -2 0 22.85 1.07 -10 2 0 33.05 1.94 -10 2 0 27.75 1.86 -10 2 0 26.01 1.32 -10 2 0 25.32 1.27 -10 -2 -1 4.42 1.16 -10 -2 -1 2.33 0.56 -10 2 -1 4.60 1.01 -10 -2 -2 2.96 1.01 -10 -2 -2 3.72 0.63 -10 -2 -3 6.95 0.78 -10 -3 13 19.34 0.65 -10 -3 13 20.81 0.67 -10 3 13 18.38 0.92 -10 -3 12 32.22 1.98 -10 3 12 32.97 1.81 -10 3 12 36.30 1.24 -10 -3 11 40.64 2.20 -10 3 11 42.32 1.95 -10 3 11 40.08 2.05 -10 3 11 51.67 1.47 -10 -3 10 4.41 1.14 -10 -3 10 3.97 1.10 -10 3 10 5.08 1.07 -10 3 10 5.39 1.14 -10 3 10 5.92 0.71 -10 -3 9 7.69 1.37 -10 -3 9 5.75 1.23 -10 3 9 7.83 1.27 -10 3 9 7.65 1.26 -10 3 9 8.03 0.77 -10 -3 8 11.30 1.55 -10 -3 8 10.59 1.48 -10 3 8 9.93 1.42 -10 3 8 10.90 1.50 -10 3 8 12.53 0.87 -10 -3 7 80.63 3.04 -10 -3 7 59.58 2.71 -10 -3 7 50.36 2.38 -10 3 7 49.85 2.47 -10 3 7 53.91 2.54 -10 3 7 68.10 1.72 -10 -3 6 100.19 3.34 -10 -3 6 73.06 2.98 -10 -3 6 58.87 2.49 -10 3 6 100.02 3.14 -10 3 6 69.25 2.85 -10 3 6 75.34 2.91 -10 3 6 83.90 1.91 -10 -3 5 6.51 1.39 -10 -3 5 5.37 1.26 -10 3 5 6.36 1.23 -10 3 5 4.05 1.15 -10 3 5 3.69 1.11 -10 3 5 3.46 0.61 -10 -3 4 64.83 2.82 -10 -3 4 48.73 2.54 -10 3 4 69.74 2.66 -10 3 4 49.54 2.52 -10 3 4 52.40 2.47 -10 3 4 54.89 1.64 -10 -3 3 50.21 2.51 -10 -3 3 43.30 2.42 -10 -3 3 36.03 0.94 -10 3 3 49.90 2.31 -10 3 3 41.48 2.30 -10 3 3 43.68 2.25 -10 3 3 42.59 1.52 -10 -3 2 0.19 0.88 -10 -3 2 1.76 1.01 -10 -3 2 0.61 0.36 -10 -3 2 1.09 0.37 -10 3 2 1.37 0.86 -10 3 2 0.61 0.86 -10 3 2 0.35 0.78 -10 3 2 0.49 0.50 -10 -3 1 1.17 0.92 -10 -3 1 0.59 0.92 -10 -3 1 0.77 0.39 -10 3 1 1.44 0.78 -10 3 1 0.79 0.84 -10 3 1 0.30 0.76 -10 3 1 0.37 0.49 -10 -3 0 30.50 2.01 -10 -3 0 14.34 1.59 -10 -3 0 10.28 0.80 -10 3 0 23.81 1.73 -10 3 0 13.81 1.44 -10 -3 -1 15.15 1.63 -10 -3 -1 8.27 0.78 -10 -3 -2 3.85 1.10 -10 -3 -2 3.46 0.58 -10 -3 -3 5.02 0.67 -10 4 12 3.94 0.90 -10 4 12 4.48 0.60 -10 -4 11 3.10 1.09 -10 4 11 2.92 0.91 -10 4 11 3.40 0.57 -10 4 10 18.04 1.52 -10 4 10 17.04 1.56 -10 4 10 21.96 1.08 -10 -4 9 2.87 1.08 -10 -4 9 1.68 1.01 -10 4 9 3.52 0.98 -10 4 9 3.04 0.97 -10 4 9 2.36 0.53 -10 -4 8 7.09 1.35 -10 -4 8 3.92 1.12 -10 4 8 3.81 1.08 -10 4 8 3.13 0.95 -10 4 8 3.85 0.62 -10 -4 7 6.11 1.33 -10 -4 7 4.32 1.22 -10 -4 7 3.19 1.05 -10 4 7 2.41 0.99 -10 4 7 3.17 1.01 -10 4 7 5.36 0.69 -10 -4 6 10.59 1.50 -10 -4 6 5.62 1.30 -10 4 6 6.31 1.25 -10 4 6 8.46 1.34 -10 4 6 9.53 0.89 -10 -4 5 111.22 3.39 -10 -4 5 79.77 3.05 -10 4 5 72.93 2.86 -10 4 5 88.55 3.07 -10 4 5 85.82 2.04 -10 -4 4 3.40 1.12 -10 -4 4 4.64 1.26 -10 4 4 2.15 1.00 -10 4 4 1.46 0.89 -10 4 4 1.94 0.57 -10 -4 3 22.90 1.89 -10 -4 3 11.93 1.58 -10 -4 3 9.83 0.58 -10 4 3 13.53 1.66 -10 4 3 16.82 1.67 -10 4 3 12.57 1.04 -10 -4 2 51.66 2.46 -10 -4 2 35.80 2.18 -10 -4 2 27.37 0.91 -10 4 2 38.22 2.12 -10 4 2 47.63 2.25 -10 -4 1 7.23 1.32 -10 -4 1 3.58 0.51 -10 4 1 3.59 1.00 -10 4 1 6.14 1.10 -10 -4 0 1.88 0.98 -10 -4 0 1.01 0.42 -10 4 0 0.82 0.77 -10 -4 -1 16.65 1.63 -10 -4 -1 12.74 0.83 -10 -4 -2 21.04 0.99 -10 -4 -3 10.15 0.77 -10 5 11 7.77 1.06 -10 5 10 5.21 1.01 -10 5 10 4.54 0.98 -10 5 9 13.29 1.41 -10 5 9 14.52 1.48 -10 -5 8 74.37 2.65 -10 5 8 85.94 2.86 -10 5 8 98.23 3.04 -10 5 8 106.47 2.32 -10 5 7 28.96 1.94 -10 5 7 34.50 2.03 -10 5 7 34.09 1.40 -10 -5 6 40.84 2.21 -10 5 6 29.54 1.97 -10 5 6 29.23 1.95 -10 5 6 20.86 1.46 -10 -5 5 16.67 1.69 -10 5 5 10.06 1.44 -10 5 5 9.43 1.34 -10 -5 4 29.66 1.98 -10 5 4 20.83 1.77 -10 5 4 22.33 1.77 -10 -5 3 12.92 1.57 -10 -5 3 7.23 0.52 -10 -5 3 14.69 0.67 -10 5 3 9.21 1.36 -10 5 3 8.08 1.26 -10 -5 2 145.94 3.60 -10 -5 2 100.26 1.54 -10 -5 2 171.91 2.00 -10 5 2 118.35 3.25 -10 5 2 129.39 3.35 -10 -5 1 14.46 1.58 -10 -5 1 8.73 0.66 -10 5 1 11.60 1.38 -10 5 1 12.63 1.42 -10 -5 0 99.53 4.16 -10 -5 0 64.24 1.43 -10 5 0 74.45 2.41 -10 5 0 89.61 2.63 -10 -5 -1 0.24 0.35 -10 -5 -2 8.65 0.72 -10 6 10 8.99 1.13 -10 6 9 100.81 2.80 -10 6 9 103.86 2.85 -10 6 8 7.30 1.18 -10 6 8 7.52 1.18 -10 6 7 36.13 1.99 -10 6 7 35.29 1.98 -10 6 6 10.35 1.38 -10 6 6 8.96 1.29 -10 6 5 6.36 1.20 -10 6 5 8.29 1.26 -10 6 4 11.89 1.46 -10 6 4 14.26 1.52 -10 -6 3 19.90 0.70 -10 -6 3 32.88 0.85 -10 6 3 22.93 1.69 -10 6 3 25.23 1.75 -10 -6 2 2.68 0.41 -10 -6 2 4.09 0.49 -10 6 2 1.30 0.80 -10 6 2 1.21 0.81 -10 -6 1 17.39 0.78 -10 6 1 22.37 1.56 -10 6 1 23.90 1.62 -10 -6 0 2.74 0.46 -10 6 0 4.42 0.95 -10 -6 -1 0.43 0.33 -10 7 8 28.89 1.64 -10 7 7 16.57 1.45 -10 7 7 18.00 1.46 -10 7 6 13.28 1.40 -10 7 6 16.72 1.49 -10 7 5 24.82 1.70 -10 7 5 29.40 1.78 -10 7 4 7.16 1.18 -10 7 4 7.77 1.18 -10 -7 3 8.76 0.53 -10 -7 3 13.61 0.62 -10 7 3 8.62 1.19 -10 7 3 9.11 1.18 -10 -7 2 6.17 0.53 -10 -7 2 10.85 0.64 -10 7 2 6.42 1.06 -10 -7 1 1.13 0.34 -10 7 1 0.78 0.83 -11 0 9 1.39 0.81 -11 0 8 -0.49 0.66 -11 0 8 -0.09 0.69 -11 0 7 0.77 0.78 -11 0 7 0.44 0.74 -11 0 6 0.38 0.79 -11 0 6 -0.27 0.67 -11 0 5 108.77 3.04 -11 0 4 1.90 0.88 -11 0 4 0.70 0.35 -11 0 4 0.26 0.25 -11 0 3 220.94 4.08 -11 0 3 203.15 2.07 -11 0 3 184.55 1.97 -11 0 2 0.03 0.34 -11 0 1 30.88 1.00 -11 -1 8 0.84 0.80 -11 -1 8 0.87 0.79 -11 1 8 2.04 0.84 -11 1 8 1.62 0.80 -11 1 8 1.51 0.26 -11 -1 7 -0.99 0.69 -11 -1 7 -0.57 0.68 -11 1 7 -0.07 0.67 -11 1 7 -0.08 0.66 -11 1 7 0.23 0.22 -11 1 7 0.46 0.28 -11 -1 6 47.97 2.17 -11 1 6 42.71 2.06 -11 1 6 35.64 1.81 -11 1 6 33.77 0.84 -11 -1 5 110.34 3.07 -11 1 5 98.36 2.87 -11 1 5 86.94 2.53 -11 1 5 80.88 1.32 -11 1 5 97.85 1.47 -11 -1 4 4.49 1.06 -11 1 4 3.95 0.97 -11 1 4 4.05 0.51 -11 1 4 2.96 0.47 -11 -1 3 12.15 1.50 -11 -1 3 9.21 0.55 -11 1 3 7.20 1.23 -11 1 3 8.01 0.68 -11 -1 2 20.49 0.76 -11 -1 2 21.11 0.74 -11 1 2 21.90 0.92 -11 2 8 18.88 1.48 -11 2 8 23.30 0.80 -11 -2 7 0.14 0.82 -11 2 7 1.41 0.81 -11 2 7 0.58 0.72 -11 2 7 0.35 0.34 -11 -2 6 17.95 1.62 -11 2 6 14.42 1.42 -11 2 6 13.89 1.32 -11 2 6 17.35 0.80 -11 -2 5 200.02 3.95 -11 2 5 185.43 3.78 -11 2 5 163.58 3.35 -11 2 5 180.12 2.15 -11 -2 4 0.82 0.88 -11 2 4 1.08 0.77 -11 2 4 0.79 0.39 -11 2 3 20.01 0.91 -11 2 3 19.18 0.89 -11 -2 2 0.32 0.26 -11 -2 2 0.88 0.25 -11 2 2 0.83 0.44 -11 3 7 83.08 2.51 -11 3 7 85.22 1.53 -11 -3 6 30.76 2.28 -11 3 6 26.83 1.95 -11 3 6 23.71 1.55 -11 3 6 27.34 0.99 -11 -3 5 42.78 2.42 -11 3 5 34.57 2.15 -11 3 5 37.40 2.33 -11 3 5 34.28 1.10 -11 3 4 44.72 1.24 -11 3 3 -0.10 0.35 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 28513 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn N001 N 0.9981(4) 0.5665(2) 0.1566(2) 0.0278(9) Uani 1 1 d . N002 N 0.5016(4) 0.0664(3) 0.3434(2) 0.0283(9) Uani 1 1 d . N003 N 1.0642(5) 0.4731(3) 0.2547(3) 0.0409(11) Uani 1 1 d . N004 N 0.4360(5) -0.0271(3) 0.2450(3) 0.0414(11) Uani 1 1 d . N005 N 1.2290(5) 0.1323(4) 0.1921(3) 0.0531(13) Uani 1 1 d . N006 N 0.5818(5) 0.8294(4) 0.4385(3) 0.0516(13) Uani 1 1 d . N007 N 0.9186(5) 0.3291(4) 0.0616(3) 0.0534(14) Uani 1 1 d . N008 N 0.2703(5) 0.6328(4) 0.3082(3) 0.0513(13) Uani 1 1 d . C009 C 1.1099(5) 0.5149(3) 0.1424(3) 0.0288(10) Uani 1 1 d . C00A C 0.6405(5) 0.6511(3) 0.3177(3) 0.0301(11) Uani 1 1 d . C00B C 0.8596(5) 0.1510(3) 0.1820(3) 0.0313(11) Uani 1 1 d . C00C C 1.1750(5) 0.5144(3) 0.0818(3) 0.0345(11) Uani 1 1 d . H00C H 1.149302 0.556681 0.040043 0.041 Uiso 1 1 calc R C00D C 0.6164(5) 0.5754(3) 0.2673(3) 0.0336(11) Uani 1 1 d . H00D H 0.523929 0.548601 0.253532 0.040 Uiso 1 1 calc R C00E C 0.5272(5) 0.0400(3) 0.2761(3) 0.0316(11) Uani 1 1 d . C00F C 0.8835(5) 0.0753(3) 0.2324(3) 0.0335(11) Uani 1 1 d . H00F H 0.976176 0.048722 0.246188 0.040 Uiso 1 1 calc R C00G C 0.3903(5) 0.0144(3) 0.3573(3) 0.0289(11) Uani 1 1 d . C00H C 0.9729(5) 0.5403(3) 0.2236(3) 0.0306(11) Uani 1 1 d . C00I C 0.3262(5) 0.0146(4) 0.4183(3) 0.0363(12) Uani 1 1 d . H00I H 0.352644 0.056625 0.460180 0.044 Uiso 1 1 calc R C00J C 0.7776(6) 0.0381(3) 0.2626(3) 0.0352(12) Uani 1 1 d . C00K C 0.8599(5) 0.5773(3) 0.2576(3) 0.0321(11) Uani 1 1 d . C00L C 0.5284(5) 0.6906(3) 0.3475(3) 0.0335(11) Uani 1 1 d . C00M C 0.9711(5) 0.1902(3) 0.1523(3) 0.0342(11) Uani 1 1 d . C00N C 1.1494(5) 0.4545(3) 0.2040(3) 0.0350(12) Uani 1 1 d . C00O C 0.7228(6) 0.5389(3) 0.2371(3) 0.0357(12) Uani 1 1 d . C00P C 0.6399(5) 0.0770(3) 0.2427(3) 0.0314(11) Uani 1 1 d . C00Q C 0.7815(5) 0.6868(3) 0.3379(3) 0.0348(11) Uani 1 1 d . H00Q H 0.802975 0.736731 0.373004 0.042 Uiso 1 1 calc R C00R C 0.5568(5) 0.7671(4) 0.3980(3) 0.0374(12) Uani 1 1 d . C00S C 0.9437(5) 0.2664(4) 0.1018(3) 0.0362(12) Uani 1 1 d . C00T C 0.7188(6) 0.1868(3) 0.1621(3) 0.0352(11) Uani 1 1 d . H00T H 0.697933 0.237086 0.127423 0.042 Uiso 1 1 calc R C00U C 0.3498(6) -0.0457(3) 0.2953(3) 0.0368(12) Uani 1 1 d . C00V C 1.2793(6) 0.4496(4) 0.0846(3) 0.0406(13) Uani 1 1 d . H00V H 1.326139 0.446868 0.043583 0.049 Uiso 1 1 calc R C00W C 0.6123(6) 0.1513(3) 0.1910(3) 0.0360(12) Uani 1 1 d . H00W H 0.518999 0.176918 0.176249 0.043 Uiso 1 1 calc R C00X C 0.8867(6) 0.6512(3) 0.3083(3) 0.0363(12) Uani 1 1 d . H00X H 0.979691 0.677179 0.322434 0.044 Uiso 1 1 calc R C00Y C 1.1133(6) 0.1579(4) 0.1739(3) 0.0385(12) Uani 1 1 d . C00Z C 0.2201(5) -0.0507(4) 0.4151(3) 0.0414(13) Uani 1 1 d . H00Z H 0.172660 -0.053214 0.455803 0.050 Uiso 1 1 calc R C010 C 0.3866(6) 0.6584(3) 0.3259(3) 0.0360(12) Uani 1 1 d . C011 C 0.1819(6) -0.1121(4) 0.3538(4) 0.0457(14) Uani 1 1 d . H011 H 0.111028 -0.156554 0.354735 0.055 Uiso 1 1 calc R C012 C 1.3175(6) 0.3883(4) 0.1459(4) 0.0441(14) Uani 1 1 d . H012 H 1.388521 0.343882 0.144931 0.053 Uiso 1 1 calc R C013 C 0.5769(6) 0.1401(4) 0.3935(3) 0.0419(13) Uani 1 1 d . H01 H 0.675782 0.144318 0.387460 0.050 Uiso 1 1 calc R H H 0.582912 0.124554 0.448514 0.050 Uiso 1 1 calc R C014 C 0.9239(6) 0.6406(4) 0.1070(3) 0.0434(14) Uani 1 1 d . H01A H 0.825009 0.644808 0.112960 0.052 Uiso 1 1 calc R H01B H 0.917793 0.625107 0.051934 0.052 Uiso 1 1 calc R C015 C 0.8088(6) -0.0430(4) 0.3160(4) 0.0507(15) Uani 1 1 d . H0AA H 0.890971 -0.029622 0.359805 0.076 Uiso 1 1 calc GR HA H 0.830660 -0.095754 0.287259 0.076 Uiso 1 1 calc GR HB H 0.725049 -0.056448 0.335778 0.076 Uiso 1 1 calc GR C016 C 1.0885(7) 0.4339(4) 0.3343(4) 0.0514(15) Uani 1 1 d . H01C H 1.036226 0.470364 0.365126 0.062 Uiso 1 1 calc R H01D H 1.191704 0.436336 0.360885 0.062 Uiso 1 1 calc R C017 C 0.6905(6) 0.4574(4) 0.1833(4) 0.0510(15) Uani 1 1 d . H01E H 0.698554 0.401607 0.214377 0.076 Uiso 1 1 calc GR H01F H 0.758844 0.455289 0.150934 0.076 Uiso 1 1 calc GR H01G H 0.593123 0.462657 0.149902 0.076 Uiso 1 1 calc GR C018 C 1.2571(6) 0.3893(4) 0.2072(4) 0.0477(15) Uani 1 1 d . H018 H 1.285936 0.348315 0.249707 0.057 Uiso 1 1 calc R C019 C 0.4108(7) -0.0670(4) 0.1651(4) 0.0510(15) Uani 1 1 d . H1AA H 0.461933 -0.030532 0.133764 0.061 Uiso 1 1 calc R HC H 0.307299 -0.065234 0.139025 0.061 Uiso 1 1 calc R C01A C 0.2428(6) -0.1107(4) 0.2922(4) 0.0494(15) Uani 1 1 d . H2AA H 0.214104 -0.151610 0.249649 0.059 Uiso 1 1 calc R C01B C 0.4615(7) -0.3504(5) 0.0190(4) 0.0580(17) Uani 1 1 d . H3AA H 0.495257 -0.413445 0.027348 0.087 Uiso 1 1 calc GR HD H 0.519029 -0.317636 -0.010432 0.087 Uiso 1 1 calc GR HE H 0.360896 -0.350077 -0.010468 0.087 Uiso 1 1 calc GR C01C C 1.0374(7) 0.1497(5) 0.4804(4) 0.0582(17) Uani 1 1 d . H01H H 1.001405 0.087182 0.471489 0.087 Uiso 1 1 calc GR H01I H 0.981284 0.183008 0.510283 0.087 Uiso 1 1 calc GR H01J H 1.138092 0.148474 0.509688 0.087 Uiso 1 1 calc GR C01D C 0.4267(8) -0.2081(5) 0.0889(4) 0.0581(17) Uani 1 1 d . H4AA H 0.322147 -0.205387 0.065926 0.070 Uiso 1 1 calc R HF H 0.474373 -0.174129 0.054340 0.070 Uiso 1 1 calc R C01E C 0.5068(9) 0.2305(4) 0.3759(4) 0.064(2) Uani 1 1 d . H5AA H 0.411841 0.230600 0.387606 0.077 Uiso 1 1 calc R HG H 0.494400 0.246529 0.320450 0.077 Uiso 1 1 calc R C01F C 0.4754(8) -0.3059(5) 0.0944(4) 0.0635(18) Uani 1 1 d . H6AA H 0.576880 -0.308321 0.124162 0.076 Uiso 1 1 calc R HH H 0.418878 -0.340550 0.124049 0.076 Uiso 1 1 calc R C01G C 0.9927(9) 0.7308(4) 0.1240(4) 0.0636(19) Uani 1 1 d . H01K H 1.089010 0.729888 0.113980 0.076 Uiso 1 1 calc R H01L H 1.003032 0.747086 0.179234 0.076 Uiso 1 1 calc R C01H C 1.0736(8) 0.2921(5) 0.4101(4) 0.0616(18) Uani 1 1 d . H01M H 1.178290 0.294589 0.432592 0.074 Uiso 1 1 calc R H01N H 1.027030 0.326534 0.444885 0.074 Uiso 1 1 calc R C01I C 1.0374(8) 0.3363(4) 0.3302(4) 0.0584(17) Uani 1 1 d . H01O H 1.082838 0.301401 0.295139 0.070 Uiso 1 1 calc R H01P H 0.932587 0.334658 0.307967 0.070 Uiso 1 1 calc R C01J C 0.4631(8) -0.1638(5) 0.1702(4) 0.0587(17) Uani 1 1 d . H7AA H 0.417795 -0.198858 0.205212 0.070 Uiso 1 1 calc R HI H 0.567959 -0.164920 0.192547 0.070 Uiso 1 1 calc R C01K C 1.0247(9) 0.1947(5) 0.4058(4) 0.0653(19) Uani 1 1 d . H01Q H 0.923241 0.192418 0.375993 0.078 Uiso 1 1 calc R H01R H 1.080824 0.159625 0.376206 0.078 Uiso 1 1 calc R C01L C 0.6543(9) 0.4615(5) 0.4652(4) 0.067(2) Uani 1 1 d . H8AA H 0.603489 0.520037 0.451494 0.080 Uiso 1 1 calc R HJ H 0.654919 0.447770 0.519928 0.080 Uiso 1 1 calc R C01M C 0.8466(9) 0.9628(5) 0.0337(4) 0.071(2) Uani 1 1 d . H01S H 0.894538 1.022418 0.046332 0.086 Uiso 1 1 calc R H01T H 0.844272 0.949335 -0.021290 0.086 Uiso 1 1 calc R C01N C 0.6123(10) 0.3003(5) 0.4310(4) 0.075(2) Uani 1 1 d . H9AA H 0.615308 0.286626 0.485987 0.090 Uiso 1 1 calc R HK H 0.710059 0.292086 0.424052 0.090 Uiso 1 1 calc R C01O C 0.7026(10) 0.9730(6) 0.0385(5) 0.078(2) Uani 1 1 d . H01U H 0.645023 0.922132 0.011629 0.117 Uiso 1 1 calc GR H01V H 0.663779 1.030418 0.013811 0.117 Uiso 1 1 calc GR H01W H 0.699754 0.973499 0.093285 0.117 Uiso 1 1 calc GR C01P C 0.7977(9) 0.4734(5) 0.4612(5) 0.076(2) Uani 1 1 d . H0BA H 0.835862 0.529862 0.487894 0.114 Uiso 1 1 calc GR HL H 0.801053 0.476671 0.406567 0.114 Uiso 1 1 calc GR HM H 0.855532 0.421756 0.486477 0.114 Uiso 1 1 calc GR C01Q C 0.8950(12) 0.8017(5) 0.0694(5) 0.095(3) Uani 1 1 d . H01X H 0.891703 0.786390 0.014659 0.114 Uiso 1 1 calc R H01Y H 0.796537 0.796134 0.075900 0.114 Uiso 1 1 calc R C01R C 0.5706(15) 0.3894(6) 0.4150(5) 0.126(5) Uani 1 1 d . H1BA H 0.469837 0.394855 0.417792 0.152 Uiso 1 1 calc R HN H 0.572543 0.402426 0.360573 0.152 Uiso 1 1 calc R C01S C 0.9397(11) 0.8922(6) 0.0833(5) 0.090(3) Uani 1 1 d . H01Z H 1.037345 0.897571 0.075609 0.108 Uiso 1 1 calc R HO H 0.946049 0.906382 0.138645 0.108 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N001 0.029(2) 0.0199(19) 0.032(2) 0.0005(16) 0.0041(17) 0.0044(16) N002 0.032(2) 0.024(2) 0.028(2) 0.0052(17) 0.0059(17) -0.0002(16) N003 0.050(3) 0.032(2) 0.044(3) 0.016(2) 0.018(2) 0.012(2) N004 0.053(3) 0.030(2) 0.045(3) -0.010(2) 0.020(2) -0.008(2) N005 0.045(3) 0.056(3) 0.057(3) 0.020(3) 0.012(2) 0.010(2) N006 0.043(3) 0.056(3) 0.053(3) -0.022(3) 0.007(2) 0.001(2) N007 0.042(3) 0.062(3) 0.056(3) 0.032(3) 0.011(2) 0.002(2) N008 0.044(3) 0.051(3) 0.060(3) -0.011(3) 0.014(2) -0.003(2) C009 0.025(2) 0.020(2) 0.038(3) -0.002(2) 0.001(2) -0.0012(18) C00A 0.034(3) 0.027(2) 0.029(2) 0.008(2) 0.008(2) 0.005(2) C00B 0.042(3) 0.025(2) 0.028(2) 0.000(2) 0.009(2) -0.002(2) C00C 0.037(3) 0.029(3) 0.037(3) 0.002(2) 0.009(2) 0.004(2) C00D 0.033(3) 0.031(3) 0.037(3) 0.002(2) 0.009(2) 0.000(2) C00E 0.041(3) 0.022(2) 0.031(3) 0.004(2) 0.008(2) 0.004(2) C00F 0.032(3) 0.031(3) 0.036(3) 0.003(2) 0.005(2) 0.002(2) C00G 0.028(2) 0.019(2) 0.037(3) 0.007(2) 0.005(2) 0.0030(18) C00H 0.035(3) 0.023(2) 0.035(3) 0.003(2) 0.010(2) 0.001(2) C00I 0.038(3) 0.033(3) 0.038(3) 0.001(2) 0.010(2) -0.001(2) C00J 0.042(3) 0.031(3) 0.033(3) 0.006(2) 0.010(2) 0.000(2) C00K 0.033(3) 0.027(2) 0.037(3) 0.007(2) 0.010(2) 0.003(2) C00L 0.038(3) 0.032(3) 0.032(3) 0.004(2) 0.011(2) 0.002(2) C00M 0.039(3) 0.034(3) 0.030(3) 0.005(2) 0.009(2) 0.003(2) C00N 0.039(3) 0.027(3) 0.040(3) 0.008(2) 0.012(2) 0.005(2) C00O 0.041(3) 0.032(3) 0.034(3) 0.000(2) 0.010(2) 0.005(2) C00P 0.033(2) 0.027(2) 0.035(3) 0.000(2) 0.009(2) 0.001(2) C00Q 0.043(3) 0.024(2) 0.038(3) -0.002(2) 0.011(2) 0.000(2) C00R 0.031(3) 0.044(3) 0.039(3) 0.001(3) 0.010(2) 0.002(2) C00S 0.029(3) 0.042(3) 0.038(3) 0.004(3) 0.009(2) -0.003(2) C00T 0.046(3) 0.025(2) 0.036(3) 0.006(2) 0.012(2) 0.005(2) C00U 0.040(3) 0.027(3) 0.045(3) -0.003(2) 0.012(2) -0.002(2) C00V 0.035(3) 0.039(3) 0.051(3) -0.003(3) 0.017(2) -0.001(2) C00W 0.038(3) 0.026(2) 0.044(3) 0.005(2) 0.010(2) 0.003(2) C00X 0.039(3) 0.025(2) 0.046(3) 0.001(2) 0.012(2) 0.000(2) C00Y 0.047(3) 0.037(3) 0.034(3) 0.008(2) 0.014(2) 0.001(2) C00Z 0.035(3) 0.042(3) 0.051(3) 0.010(3) 0.018(2) 0.000(2) C010 0.043(3) 0.032(3) 0.036(3) 0.002(2) 0.014(2) 0.005(2) C011 0.043(3) 0.034(3) 0.061(4) 0.003(3) 0.016(3) -0.010(2) C012 0.041(3) 0.029(3) 0.063(4) 0.003(3) 0.015(3) 0.009(2) C013 0.054(3) 0.044(3) 0.028(3) -0.007(2) 0.012(2) -0.020(3) C014 0.054(3) 0.044(3) 0.031(3) 0.014(2) 0.009(2) 0.025(3) C015 0.041(3) 0.050(3) 0.060(4) 0.023(3) 0.008(3) 0.004(3) C016 0.061(4) 0.045(3) 0.050(4) 0.004(3) 0.018(3) 0.002(3) C017 0.041(3) 0.049(3) 0.063(4) -0.017(3) 0.012(3) -0.001(3) C018 0.049(3) 0.035(3) 0.061(4) 0.018(3) 0.017(3) 0.014(2) C019 0.059(4) 0.049(3) 0.046(3) -0.001(3) 0.014(3) 0.004(3) C01A 0.056(4) 0.031(3) 0.064(4) -0.012(3) 0.020(3) -0.012(3) C01B 0.060(4) 0.053(4) 0.067(4) 0.010(3) 0.027(3) 0.010(3) C01C 0.056(4) 0.055(4) 0.069(4) 0.002(3) 0.026(3) -0.005(3) C01D 0.070(4) 0.061(4) 0.046(4) -0.009(3) 0.019(3) -0.011(3) C01E 0.121(6) 0.032(3) 0.051(4) -0.008(3) 0.041(4) -0.017(4) C01F 0.082(5) 0.057(4) 0.052(4) 0.007(3) 0.018(3) -0.011(4) C01G 0.112(6) 0.030(3) 0.057(4) 0.014(3) 0.037(4) 0.020(3) C01H 0.075(5) 0.062(4) 0.050(4) 0.020(3) 0.020(3) 0.014(3) C01I 0.070(4) 0.047(4) 0.060(4) 0.000(3) 0.020(3) 0.000(3) C01J 0.071(4) 0.055(4) 0.051(4) 0.008(3) 0.018(3) 0.008(3) C01K 0.087(5) 0.051(4) 0.057(4) -0.004(3) 0.018(4) 0.016(4) C01L 0.086(5) 0.048(4) 0.061(4) 0.005(3) 0.007(4) -0.018(4) C01M 0.093(6) 0.053(4) 0.059(4) -0.001(3) 0.001(4) 0.024(4) C01N 0.117(7) 0.055(4) 0.055(4) -0.005(3) 0.023(4) -0.021(4) C01O 0.103(6) 0.071(5) 0.058(4) 0.007(4) 0.014(4) -0.004(4) C01P 0.100(6) 0.064(5) 0.061(5) -0.001(4) 0.015(4) 0.005(4) C01Q 0.185(10) 0.048(4) 0.061(5) 0.022(4) 0.045(6) 0.046(5) C01R 0.210(12) 0.081(6) 0.059(5) 0.016(5) -0.021(6) -0.079(7) C01S 0.121(7) 0.068(5) 0.066(5) 0.003(4) -0.005(5) 0.025(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C009 N001 C014 125.3(4) C00H N001 C009 109.3(4) C00H N001 C014 125.4(4) C00E N002 C00G 109.0(4) C00E N002 C013 125.4(4) C00G N002 C013 125.6(4) C00H N003 C00N 108.1(4) C00H N003 C016 127.0(5) C00N N003 C016 124.2(4) C00E N004 C00U 108.6(4) C00E N004 C019 127.4(5) C00U N004 C019 123.3(5) C00C C009 N001 132.2(4) C00C C009 C00N 121.7(4) C00N C009 N001 106.1(4) C00D C00A C00L 122.2(4) C00D C00A C00Q 116.5(4) C00Q C00A C00L 121.3(5) C00F C00B C00M 122.1(5) C00F C00B C00T 116.4(4) C00T C00B C00M 121.5(4) C009 C00C H00C 121.6 C00V C00C C009 116.7(5) C00V C00C H00C 121.6 C00A C00D H00D 118.9 C00O C00D C00A 122.2(5) C00O C00D H00D 118.9 N002 C00E N004 109.1(4) N002 C00E C00P 125.2(4) N004 C00E C00P 125.6(5) C00B C00F H00F 118.7 C00J C00F C00B 122.6(5) C00J C00F H00F 118.7 C00I C00G N002 131.4(5) C00I C00G C00U 122.1(4) C00U C00G N002 106.5(4) N001 C00H N003 109.3(4) N001 C00H C00K 125.5(4) N003 C00H C00K 125.3(4) C00G C00I H00I 122.0 C00G C00I C00Z 116.0(5) C00Z C00I H00I 122.0 C00F C00J C00P 119.2(4) C00F C00J C015 120.5(5) C00P C00J C015 120.4(5) C00O C00K C00H 119.5(5) C00X C00K C00H 121.1(4) C00X C00K C00O 119.4(5) C00R C00L C00A 120.5(4) C010 C00L C00A 122.3(5) C010 C00L C00R 117.2(4) C00S C00M C00B 120.8(4) C00Y C00M C00B 122.4(4) C00Y C00M C00S 116.7(4) N003 C00N C018 131.3(5) C009 C00N N003 107.2(4) C009 C00N C018 121.5(5) C00D C00O C00K 119.4(5) C00D C00O C017 119.7(5) C00K C00O C017 120.9(5) C00J C00P C00E 119.9(4) C00W C00P C00E 120.8(4) C00W C00P C00J 119.4(4) C00A C00Q H00Q 119.3 C00X C00Q C00A 121.5(5) C00X C00Q H00Q 119.3 N006 C00R C00L 178.8(6) N007 C00S C00M 178.1(6) C00B C00T H00T 118.9 C00W C00T C00B 122.1(5) C00W C00T H00T 118.9 N004 C00U C01A 131.7(5) C00G C00U N004 106.7(4) C00G C00U C01A 121.6(5) C00C C00V H00V 119.2 C00C C00V C012 121.6(5) C012 C00V H00V 119.2 C00P C00W H00W 119.9 C00T C00W C00P 120.3(5) C00T C00W H00W 119.9 C00K C00X H00X 119.5 C00Q C00X C00K 121.0(5) C00Q C00X H00X 119.5 N005 C00Y C00M 179.3(7) C00I C00Z H00Z 119.1 C011 C00Z C00I 121.7(5) C011 C00Z H00Z 119.1 N008 C010 C00L 179.4(6) C00Z C011 H011 118.9 C01A C011 C00Z 122.3(5) C01A C011 H011 118.9 C00V C012 H012 118.7 C018 C012 C00V 122.5(5) C018 C012 H012 118.7 N002 C013 H01 108.8 N002 C013 H 108.8 N002 C013 C01E 113.7(5) H01 C013 H 107.7 C01E C013 H01 108.8 C01E C013 H 108.8 N001 C014 H01A 108.6 N001 C014 H01B 108.6 N001 C014 C01G 114.6(5) H01A C014 H01B 107.6 C01G C014 H01A 108.6 C01G C014 H01B 108.6 C00J C015 H0AA 109.5 C00J C015 HA 109.5 C00J C015 HB 109.5 H0AA C015 HA 109.5 H0AA C015 HB 109.5 HA C015 HB 109.5 N003 C016 H01C 109.6 N003 C016 H01D 109.6 N003 C016 C01I 110.4(5) H01C C016 H01D 108.1 C01I C016 H01C 109.6 C01I C016 H01D 109.6 C00O C017 H01E 109.5 C00O C017 H01F 109.5 C00O C017 H01G 109.5 H01E C017 H01F 109.5 H01E C017 H01G 109.5 H01F C017 H01G 109.5 C00N C018 H018 122.0 C012 C018 C00N 116.0(5) C012 C018 H018 122.0 N004 C019 H1AA 109.7 N004 C019 HC 109.7 N004 C019 C01J 110.0(5) H1AA C019 HC 108.2 C01J C019 H1AA 109.7 C01J C019 HC 109.7 C00U C01A H2AA 121.9 C011 C01A C00U 116.2(5) C011 C01A H2AA 121.9 H3AA C01B HD 109.5 H3AA C01B HE 109.5 HD C01B HE 109.5 C01F C01B H3AA 109.5 C01F C01B HD 109.5 C01F C01B HE 109.5 H01H C01C H01I 109.5 H01H C01C H01J 109.5 H01I C01C H01J 109.5 C01K C01C H01H 109.5 C01K C01C H01I 109.5 C01K C01C H01J 109.5 H4AA C01D HF 108.1 C01F C01D H4AA 109.6 C01F C01D HF 109.6 C01F C01D C01J 110.4(6) C01J C01D H4AA 109.6 C01J C01D HF 109.6 C013 C01E H5AA 110.7 C013 C01E HG 110.7 C013 C01E C01N 105.0(6) H5AA C01E HG 108.8 C01N C01E H5AA 110.7 C01N C01E HG 110.7 C01B C01F C01D 114.3(6) C01B C01F H6AA 108.7 C01B C01F HH 108.7 C01D C01F H6AA 108.7 C01D C01F HH 108.7 H6AA C01F HH 107.6 C014 C01G H01K 110.2 C014 C01G H01L 110.2 C014 C01G C01Q 107.5(7) H01K C01G H01L 108.5 C01Q C01G H01K 110.2 C01Q C01G H01L 110.2 H01M C01H H01N 108.0 C01I C01H H01M 109.3 C01I C01H H01N 109.3 C01K C01H H01M 109.3 C01K C01H H01N 109.3 C01K C01H C01I 111.4(6) C016 C01I C01H 111.4(6) C016 C01I H01O 109.3 C016 C01I H01P 109.3 C01H C01I H01O 109.3 C01H C01I H01P 109.3 H01O C01I H01P 108.0 C019 C01J C01D 110.5(6) C019 C01J H7AA 109.6 C019 C01J HI 109.6 C01D C01J H7AA 109.6 C01D C01J HI 109.6 H7AA C01J HI 108.1 C01C C01K C01H 115.7(6) C01C C01K H01Q 108.4 C01C C01K H01R 108.4 C01H C01K H01Q 108.4 C01H C01K H01R 108.4 H01Q C01K H01R 107.4 H8AA C01L HJ 107.3 C01P C01L H8AA 108.1 C01P C01L HJ 108.1 C01P C01L C01R 116.7(9) C01R C01L H8AA 108.1 C01R C01L HJ 108.1 H01S C01M H01T 107.0 C01O C01M H01S 107.5 C01O C01M H01T 107.5 C01O C01M C01S 119.1(8) C01S C01M H01S 107.5 C01S C01M H01T 107.5 C01E C01N H9AA 109.2 C01E C01N HK 109.2 H9AA C01N HK 107.9 C01R C01N C01E 112.1(7) C01R C01N H9AA 109.2 C01R C01N HK 109.2 C01M C01O H01U 109.5 C01M C01O H01V 109.5 C01M C01O H01W 109.5 H01U C01O H01V 109.5 H01U C01O H01W 109.5 H01V C01O H01W 109.5 C01L C01P H0BA 109.5 C01L C01P HL 109.5 C01L C01P HM 109.5 H0BA C01P HL 109.5 H0BA C01P HM 109.5 HL C01P HM 109.5 C01G C01Q H01X 108.7 C01G C01Q H01Y 108.7 H01X C01Q H01Y 107.6 C01S C01Q C01G 114.3(8) C01S C01Q H01X 108.7 C01S C01Q H01Y 108.7 C01L C01R H1BA 107.8 C01L C01R HN 107.8 C01N C01R C01L 117.9(9) C01N C01R H1BA 107.8 C01N C01R HN 107.8 H1BA C01R HN 107.2 C01M C01S H01Z 108.3 C01M C01S HO 108.3 C01Q C01S C01M 116.0(8) C01Q C01S H01Z 108.3 C01Q C01S HO 108.3 H01Z C01S HO 107.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N001 C009 1.394(6) N001 C00H 1.330(6) N001 C014 1.468(6) N002 C00E 1.337(6) N002 C00G 1.391(6) N002 C013 1.472(6) N003 C00H 1.347(6) N003 C00N 1.391(7) N003 C016 1.488(7) N004 C00E 1.344(7) N004 C00U 1.393(7) N004 C019 1.496(7) N005 C00Y 1.145(7) N006 C00R 1.151(7) N007 C00S 1.152(7) N008 C010 1.150(7) C009 C00C 1.377(7) C009 C00N 1.384(7) C00A C00D 1.408(7) C00A C00L 1.443(7) C00A C00Q 1.419(7) C00B C00F 1.409(7) C00B C00M 1.435(7) C00B C00T 1.417(7) C00C H00C 0.9500 C00C C00V 1.377(7) C00D H00D 0.9500 C00D C00O 1.382(7) C00E C00P 1.469(7) C00F H00F 0.9500 C00F C00J 1.382(7) C00G C00I 1.377(7) C00G C00U 1.388(7) C00H C00K 1.478(7) C00I H00I 0.9500 C00I C00Z 1.393(7) C00J C00P 1.408(7) C00J C015 1.505(7) C00K C00O 1.401(7) C00K C00X 1.391(7) C00L C00R 1.420(8) C00L C010 1.408(7) C00M C00S 1.417(7) C00M C00Y 1.412(8) C00N C018 1.406(7) C00O C017 1.513(8) C00P C00W 1.406(7) C00Q H00Q 0.9500 C00Q C00X 1.362(7) C00T H00T 0.9500 C00T C00W 1.365(7) C00U C01A 1.397(8) C00V H00V 0.9500 C00V C012 1.390(8) C00W H00W 0.9500 C00X H00X 0.9500 C00Z H00Z 0.9500 C00Z C011 1.389(8) C011 H011 0.9500 C011 C01A 1.367(9) C012 H012 0.9500 C012 C018 1.359(8) C013 H01 0.9900 C013 H 0.9900 C013 C01E 1.487(9) C014 H01A 0.9900 C014 H01B 0.9900 C014 C01G 1.478(9) C015 H0AA 0.9800 C015 HA 0.9800 C015 HB 0.9800 C016 H01C 0.9900 C016 H01D 0.9900 C016 C01I 1.511(9) C017 H01E 0.9800 C017 H01F 0.9800 C017 H01G 0.9800 C018 H018 0.9500 C019 H1AA 0.9900 C019 HC 0.9900 C019 C01J 1.504(9) C01A H2AA 0.9500 C01B H3AA 0.9800 C01B HD 0.9800 C01B HE 0.9800 C01B C01F 1.466(10) C01C H01H 0.9800 C01C H01I 0.9800 C01C H01J 0.9800 C01C C01K 1.457(10) C01D H4AA 0.9900 C01D HF 0.9900 C01D C01F 1.506(10) C01D C01J 1.542(9) C01E H5AA 0.9900 C01E HG 0.9900 C01E C01N 1.593(10) C01F H6AA 0.9900 C01F HH 0.9900 C01G H01K 0.9900 C01G H01L 0.9900 C01G C01Q 1.565(10) C01H H01M 0.9900 C01H H01N 0.9900 C01H C01I 1.518(9) C01H C01K 1.503(10) C01I H01O 0.9900 C01I H01P 0.9900 C01J H7AA 0.9900 C01J HI 0.9900 C01K H01Q 0.9900 C01K H01R 0.9900 C01L H8AA 0.9900 C01L HJ 0.9900 C01L C01P 1.416(11) C01L C01R 1.484(10) C01M H01S 0.9900 C01M H01T 0.9900 C01M C01O 1.424(11) C01M C01S 1.503(10) C01N H9AA 0.9900 C01N HK 0.9900 C01N C01R 1.379(13) C01O H01U 0.9800 C01O H01V 0.9800 C01O H01W 0.9800 C01P H0BA 0.9800 C01P HL 0.9800 C01P HM 0.9800 C01Q H01X 0.9900 C01Q H01Y 0.9900 C01Q C01S 1.401(12) C01R H1BA 0.9900 C01R HN 0.9900 C01S H01Z 0.9900 C01S HO 0.9900