#------------------------------------------------------------------------------ #$Date: 2021-11-04 16:13:24 +0200 (Thu, 04 Nov 2021) $ #$Revision: 270301 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129195.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_7129195 loop_ _publ_author_name 'Sobiech, Thomas A.' 'Zhong, Yulong' 'S\'anchez B, Laura S' 'Kauffmann, Brice' 'McGrath, Jillian K.' 'Scalzo, Christina' 'Miller, Daniel P.' 'Huc, Ivan' 'Zurek, Eva' 'Ferrand, Yann' 'Gong, Bing' _publ_section_title ; Stable pseudo[3]rotaxanes with strong positive binding cooperativity based on shape-persistent aromatic oligoamide macrocycles. ; _journal_issue 88 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 11645 _journal_page_last 11648 _journal_paper_doi 10.1039/d1cc05193h _journal_volume 57 _journal_year 2021 _chemical_formula_moiety 'F6 P, C90 H125 N6 O24, C13 H21 N, H2 O' _chemical_formula_sum 'C103 H148 F6 N7 O25 P' _chemical_formula_weight 2029.25 _chemical_name_systematic macro1 _chemical_properties_physical Air-sensitive _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' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-08-13 _audit_creation_method ; Olex2 1.3 (compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-08-13 deposited with the CCDC. 2021-10-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.9030(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.5642(2) _cell_length_b 21.6386(3) _cell_length_c 30.8946(3) _cell_measurement_reflns_used 16184 _cell_measurement_temperature 130 _cell_measurement_theta_max 61.5770 _cell_measurement_theta_min 2.8680 _cell_volume 10403.6(2) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 130 _diffrn_measured_fraction_theta_full 0.900 _diffrn_measured_fraction_theta_max 0.900 _diffrn_measurement_device_type 'Rigaku FRX' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_unetI/netI 0.0366 _diffrn_reflns_Laue_measured_fraction_full 0.900 _diffrn_reflns_Laue_measured_fraction_max 0.900 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 44426 _diffrn_reflns_point_group_measured_fraction_full 0.900 _diffrn_reflns_point_group_measured_fraction_max 0.900 _diffrn_reflns_theta_full 62.125 _diffrn_reflns_theta_max 62.125 _diffrn_reflns_theta_min 3.498 _diffrn_source 'rotating anode' _exptl_absorpt_coefficient_mu 0.929 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.24324 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour clear _exptl_crystal_colour_lustre clear _exptl_crystal_density_diffrn 1.296 _exptl_crystal_description block _exptl_crystal_F_000 4336 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.596 _refine_diff_density_min -0.662 _refine_diff_density_rms 0.103 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.917 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1301 _refine_ls_number_reflns 14786 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.917 _refine_ls_R_factor_all 0.1575 _refine_ls_R_factor_gt 0.1334 _refine_ls_shift/su_max 0.052 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4125 _refine_ls_wR_factor_ref 0.4392 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11106 _reflns_number_total 14786 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cc05193h2.cif _cod_data_source_block macro_guest1_a _cod_database_code 7129195 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1.a Free rotating group: O01H(H01Y,H) 1.b Ternary CH refined with riding coordinates: C022(H022), C02T(H02Y), C038(H038), C03N(H03), C03P(H4), C03V(H9) 1.c Secondary CH2 refined with riding coordinates: C01A(H01A,H01B), C01G(H01H,H01I), C01N(H01K,H01L), C01Q(H01M,H01N), C01R(H01O, H01P), C01V(H01Q,H01R), C01Z(H01V,H01X), C020(H02A,H02B), C028(H02L,H02M), C02E(H02O,H02P), C02G(H02R,H02S), C02I(H02T,H02U), C02J(H02V,H02W), C02V(H02Z, HA), C02X(H02,HB), C030(H17,HG), C031(H03A,H03B), C036(H03F,H03G), C03B(H18, HH), C03C(H03N,H03O), C03D(H19,HI), C03E(H20,HJ), C03F(H03P,H03Q), C03G(H03R, H03S), C03H(H21,HK), C03J(H22,HL), C03K(H23,HM), C03O(H3,HP), C03T(H7,HW), C03U(H8,HX) 1.d Aromatic/amide H refined with riding coordinates: N00E(H00E), N00M(H00M), N00P(H00P), N00Q(H00Q), N00R(H00R), N00S(H00S), C011(H011), C014(H014), C015(H015), C017(H017), C01B(H01C), C01C(H01D), C01I(H01J), C01W(H01W), C026(H026), C029(H029), C02A(H02N), C02D(H13), C02F(H02Q), C02L(H14), C02P(H15), C02Q(H02X), C02U(H16) 1.e Idealised Me refined as rotating group: C01D(H01E,H01F,H01G), C01Y(H01S,H01T,H01U), C021(H02C,H02D,H02E), C024(H02F, H02G,H02H), C025(H02I,H02J,H02K), C02Y(H1,HC,HD), C02Z(H2,HE,HF), C032(H03C, H03D,H03E), C039(H03H,H03I,H03J), C03A(H03K,H03L,H03M), C03I(H03T,H03U,H03V), C03L(H03W,H03X,H03Y), C03M(H03Z,HN,HO), C03Q(H24,HQ,HR), C03R(H5,HS,HT), C03S(H6,HU,HV), C03W(H10,HY,HZ), C03X(H11,H25,H26), C03Y(H12,H27,H28) ; _shelx_res_file ; TITL macro_guest1_a.res in P2(1)/c macro_guest1_a.res created by SHELXL-2018/3 at 18:43:50 on 17-Jun-2021 REM Old TITL macro_guest1 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.270, Rweak 0.017, Alpha 0.050 REM 0.532 for 444 systematic absences, Orientation as input REM Formula found by SHELXT: C103 N6 O22 F10 P CELL 1.54178 15.5642 21.6386 30.8946 90 90.903 90 ZERR 4 0.0002 0.0003 0.0003 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F N O P DISP C 0.0192 0.0096 85.9361 DISP F 0.0755 0.0553 481.8165 DISP H -0 0 0.643 DISP N 0.033 0.0189 166.4911 DISP O 0.0517 0.0336 293.7008 DISP P 0.2993 0.441 3826.8983 UNIT 412 592 24 28 100 4 L.S. 22 PLAN 13 CONF LIST 6 MORE -1 BOND $H fmap 2 acta OMIT 4 4 6 OMIT 1 0 2 OMIT 0 1 1 OMIT 4 0 10 OMIT 0 2 6 OMIT -1 1 16 OMIT 0 4 2 OMIT -4 0 10 OMIT -8 0 20 OMIT -3 6 10 REM REM REM WGHT 0.200000 FVAR 0.10980 P001 6 0.143325 0.310700 0.272226 11.00000 0.04648 0.05982 = 0.05179 -0.00283 0.00634 0.01760 F002 3 0.152248 0.256505 0.237044 11.00000 0.07288 0.07837 = 0.05454 -0.01699 0.00349 0.02432 F003 3 0.133643 0.364760 0.306528 11.00000 0.08585 0.06739 = 0.06823 -0.01619 0.00025 0.03008 F004 3 0.109256 0.356344 0.235749 11.00000 0.08724 0.08127 = 0.05981 0.00696 -0.00545 0.02174 O005 5 0.366327 0.259415 0.641573 11.00000 0.05670 0.05876 = 0.05350 -0.00056 0.02068 -0.00855 F006 3 0.178925 0.265692 0.309103 11.00000 0.11470 0.07531 = 0.05856 -0.00353 -0.00223 0.03607 O007 5 0.879264 0.439369 0.190878 11.00000 0.04588 0.06220 = 0.07021 -0.01083 -0.00971 0.00825 O008 5 0.826420 0.241830 0.507850 11.00000 0.06901 0.05354 = 0.06405 0.01949 -0.01851 -0.01281 O009 5 0.875107 0.453375 0.281286 11.00000 0.04903 0.06330 = 0.06896 -0.01915 -0.00600 0.01950 O00A 5 0.416432 0.137848 0.657156 11.00000 0.06067 0.07078 = 0.04892 -0.01239 0.00426 -0.01215 F00B 3 0.047153 0.289634 0.280851 11.00000 0.06607 0.08110 = 0.11092 -0.01135 0.03044 -0.00191 O00C 5 0.884978 0.309414 0.399702 11.00000 0.04632 0.10763 = 0.04655 -0.02324 0.01307 -0.01458 O00D 5 0.010179 0.533855 0.576692 11.00000 0.03825 0.06186 = 0.07466 -0.00532 -0.00002 0.00212 N00E 4 0.750504 0.520673 0.310976 11.00000 0.03771 0.03242 = 0.06091 -0.00295 0.01189 0.00270 AFIX 43 H00E 2 0.777893 0.532377 0.288449 11.00000 -1.20000 AFIX 0 O00F 5 0.774171 0.593404 0.243423 11.00000 0.11288 0.04363 = 0.05018 0.01428 -0.00946 -0.01536 O00G 5 0.534646 0.732376 0.213913 11.00000 0.05364 0.06227 = 0.07068 -0.00419 0.00921 -0.00145 O00H 5 0.317224 0.772351 0.264361 11.00000 0.06408 0.07152 = 0.06637 0.00033 -0.01549 0.04002 O00I 5 0.120835 0.394121 0.620020 11.00000 0.08529 0.07206 = 0.05509 0.01771 -0.02058 -0.03294 O00J 5 0.575746 0.220458 0.596761 11.00000 0.04844 0.05244 = 0.11790 -0.00352 -0.02134 0.01031 O00K 5 -0.040981 0.851225 0.396267 11.00000 0.05468 0.06084 = 0.07872 -0.00227 -0.01452 -0.00999 F00L 3 0.240087 0.331523 0.263923 11.00000 0.04715 0.11322 = 0.10730 -0.02010 0.00829 0.00495 N00M 4 0.765056 0.334116 0.459657 11.00000 0.03616 0.04128 = 0.05400 -0.00079 -0.00010 0.01130 AFIX 43 H00M 2 0.812675 0.316842 0.452747 11.00000 -1.20000 AFIX 0 O00N 5 0.077568 0.757096 0.363432 11.00000 0.08014 0.05530 = 0.05607 0.00822 -0.00408 0.00461 O00O 5 0.008406 0.676312 0.456217 11.00000 0.04696 0.10565 = 0.05180 -0.01851 0.01497 -0.01860 N00P 4 0.441910 0.691300 0.283725 11.00000 0.04789 0.03425 = 0.05768 0.00707 -0.01220 0.00823 AFIX 43 H00P 2 0.423872 0.724225 0.270912 11.00000 -1.20000 AFIX 0 N00Q 4 0.140275 0.465703 0.550201 11.00000 0.03873 0.06251 = 0.04677 -0.00872 0.00734 -0.00798 AFIX 43 H00Q 2 0.124928 0.462276 0.576713 11.00000 -1.20000 AFIX 0 N00R 4 0.139123 0.659583 0.405904 11.00000 0.04897 0.04748 = 0.05820 -0.00866 -0.00674 0.01448 AFIX 43 H00R 2 0.096791 0.679807 0.416501 11.00000 -1.20000 AFIX 0 N00S 4 0.448781 0.298382 0.572927 11.00000 0.07532 0.04934 = 0.04394 0.01033 0.01762 0.01575 AFIX 43 H00S 2 0.472705 0.273738 0.591330 11.00000 -1.20000 AFIX 0 O00T 5 0.209509 0.423022 0.494577 11.00000 0.04099 0.14860 = 0.04284 -0.02456 0.01304 -0.00894 O00U 5 1.017946 0.216140 0.426647 11.00000 0.08359 0.11257 = 0.06138 0.00438 0.00680 0.01581 O00V 5 0.215075 0.572041 0.406360 11.00000 0.08618 0.08068 = 0.08332 -0.01539 -0.00348 0.04821 O00W 5 0.637844 0.536941 0.353917 11.00000 0.08520 0.08829 = 0.08409 0.00296 0.04891 -0.02095 N00X 4 0.390497 0.492734 0.398913 11.00000 0.05037 0.04777 = 0.08439 0.01980 0.02513 0.01213 O00Y 5 0.301420 0.760605 0.172670 11.00000 0.10512 0.07826 = 0.07354 -0.01162 0.01561 -0.01054 O00Z 5 0.458747 0.349705 0.510788 11.00000 0.13058 0.09053 = 0.07706 0.04299 0.00069 0.03461 O010 5 0.674318 0.413188 0.449236 11.00000 0.09799 0.10799 = 0.09538 0.01146 0.01435 0.06789 C011 1 0.702570 0.229029 0.554399 11.00000 0.05288 0.03260 = 0.07504 0.00951 -0.02701 -0.00242 AFIX 43 H011 2 0.728119 0.197111 0.570119 11.00000 -1.20000 AFIX 0 C012 1 0.851549 0.431877 0.319313 11.00000 0.03288 0.05383 = 0.09331 -0.03155 -0.02050 0.01183 C013 1 0.748981 0.257967 0.520788 11.00000 0.09932 0.03611 = 0.05658 0.01132 -0.03748 -0.01074 C014 1 0.658497 0.664032 0.227777 11.00000 0.06755 0.04148 = 0.04032 0.00093 0.00730 -0.01295 AFIX 43 H014 2 0.688387 0.678932 0.204129 11.00000 -1.20000 AFIX 0 C015 1 0.884393 0.379296 0.340398 11.00000 0.03479 0.08411 = 0.04986 -0.02830 0.00533 -0.00326 AFIX 43 H015 2 0.927809 0.356477 0.327611 11.00000 -1.20000 AFIX 0 C016 1 0.574445 0.689584 0.236884 11.00000 0.06102 0.08949 = 0.04896 -0.02998 0.02902 -0.05065 C017 1 0.006285 0.608063 0.517373 11.00000 0.03257 0.07003 = 0.05439 -0.02328 0.00697 -0.00079 AFIX 43 H017 2 -0.039200 0.630068 0.528998 11.00000 -1.20000 AFIX 0 O018 5 -0.031011 0.405947 0.703309 11.00000 0.05497 0.16466 = 0.13789 0.04907 0.02456 0.02566 C019 1 0.317714 0.299995 0.619601 11.00000 0.07070 0.07911 = 0.04512 -0.02144 0.02236 -0.04459 C01A 1 0.941953 0.421350 0.259484 11.00000 0.04020 0.05281 = 0.07728 -0.02525 -0.00389 0.01450 AFIX 23 H01A 2 0.926442 0.378311 0.255354 11.00000 -1.20000 H01B 2 0.994961 0.423181 0.276372 11.00000 -1.20000 AFIX 0 C01B 1 0.195496 0.767234 0.312337 11.00000 0.06677 0.04820 = 0.06531 -0.00023 -0.01977 0.01789 AFIX 43 H01C 2 0.170336 0.801356 0.298933 11.00000 -1.20000 AFIX 0 C01C 1 0.238353 0.323688 0.632067 11.00000 0.07159 0.06092 = 0.03550 0.00260 0.00201 -0.02542 AFIX 43 H01D 2 0.214049 0.310054 0.657663 11.00000 -1.20000 AFIX 0 C01D 1 0.866557 0.189856 0.527242 11.00000 0.07037 0.04450 = 0.05964 0.00590 -0.00776 -0.00691 AFIX 137 H01E 2 0.918451 0.180423 0.512208 11.00000 -1.50000 H01F 2 0.828387 0.155050 0.525664 11.00000 -1.50000 H01G 2 0.880061 0.198832 0.557010 11.00000 -1.50000 AFIX 0 C01E 1 0.274312 0.746499 0.297832 11.00000 0.08976 0.04419 = 0.04673 0.00351 -0.01974 0.01203 C01F 1 0.038583 0.555823 0.539308 11.00000 0.03313 0.05363 = 0.09042 -0.03059 -0.01589 0.00287 C01G 1 0.327194 0.226704 0.675519 11.00000 0.06413 0.06387 = 0.03780 -0.00627 0.01410 -0.01713 AFIX 23 H01H 2 0.274634 0.207131 0.665260 11.00000 -1.20000 H01I 2 0.313292 0.254561 0.698989 11.00000 -1.20000 AFIX 6 O01H 5 0.493401 0.358811 0.418123 11.00000 0.11141 0.08845 = 0.11035 -0.00030 -0.02008 0.02545 H01Y 2 0.499121 0.353196 0.445247 11.00000 -1.50000 H 2 0.535626 0.339791 0.407226 11.00000 -1.50000 AFIX 0 C01I 1 0.569569 0.626697 0.296301 11.00000 0.02336 0.04959 = 0.09004 -0.01543 0.00539 0.00226 AFIX 43 H01J 2 0.541007 0.615715 0.321373 11.00000 -1.20000 AFIX 0 C01J 1 0.694974 0.618992 0.252713 11.00000 0.07148 0.05221 = 0.05485 -0.00147 0.00304 -0.01335 C01K 1 0.151945 0.738415 0.346763 11.00000 0.11778 0.03759 = 0.04610 0.01222 -0.03339 -0.01939 C01L 1 0.477443 0.498931 0.478874 11.00000 0.05105 0.04339 = 0.08106 0.01777 0.02800 0.01344 C01M 1 0.785461 0.399488 0.399123 11.00000 0.04756 0.10891 = 0.04914 -0.02264 0.01127 -0.04133 C01N 1 0.953032 0.451660 0.217580 11.00000 0.06191 0.04840 = 0.06546 -0.00940 -0.01354 0.01728 AFIX 23 H01K 2 0.959606 0.495866 0.221652 11.00000 -1.20000 H01L 2 1.004249 0.436057 0.203818 11.00000 -1.20000 AFIX 0 C01O 1 0.647130 0.596417 0.290499 11.00000 0.11011 0.04590 = 0.04980 0.00828 -0.03181 -0.01978 C01P 1 0.113693 0.591784 0.461998 11.00000 0.04222 0.14443 = 0.05336 -0.04270 0.01993 -0.04536 C01Q 1 0.889356 0.465222 0.148557 11.00000 0.06352 0.05450 = 0.07161 0.00125 -0.01254 0.00384 AFIX 23 H01M 2 0.937073 0.445451 0.134229 11.00000 -1.20000 H01N 2 0.901574 0.509069 0.150832 11.00000 -1.20000 AFIX 0 C01R 1 0.273925 0.816512 0.235433 11.00000 0.06911 0.05732 = 0.06745 0.00837 -0.01267 0.02650 AFIX 23 H01O 2 0.274701 0.857545 0.248075 11.00000 -1.20000 H01P 2 0.214633 0.804344 0.230365 11.00000 -1.20000 AFIX 0 C01S 1 0.853624 0.361537 0.379011 11.00000 0.04244 0.06237 = 0.06676 -0.00316 -0.01316 0.00121 C01T 1 0.040710 0.626762 0.479427 11.00000 0.04359 0.07596 = 0.05135 -0.01388 0.00096 -0.00557 C01U 1 0.620979 0.247260 0.564064 11.00000 0.05590 0.04137 = 0.08495 0.01122 -0.01455 -0.01358 C01V 1 0.808168 0.455403 0.122748 11.00000 0.05404 0.05876 = 0.07534 -0.00629 -0.00978 0.00412 AFIX 23 H01Q 2 0.761388 0.475523 0.137606 11.00000 -1.20000 H01R 2 0.795783 0.411480 0.121981 11.00000 -1.20000 AFIX 0 C01W 1 0.760733 0.449712 0.374554 11.00000 0.06057 0.03728 = 0.09529 0.01534 -0.02954 -0.00569 AFIX 43 H01W 2 0.718626 0.474278 0.386879 11.00000 -1.20000 AFIX 0 C01X 1 0.195917 0.366440 0.607370 11.00000 0.05750 0.06674 = 0.04756 0.00082 0.00047 -0.02402 C01Y 1 -0.055502 0.714373 0.475625 11.00000 0.06732 0.07052 = 0.07013 -0.00013 0.00417 -0.01989 AFIX 137 H01S 2 -0.068916 0.748408 0.456766 11.00000 -1.50000 H01T 2 -0.034048 0.729842 0.502839 11.00000 -1.50000 H01U 2 -0.106432 0.690412 0.480294 11.00000 -1.50000 AFIX 0 C01Z 1 0.025959 0.798988 0.338463 11.00000 0.06684 0.06175 = 0.05946 0.01286 -0.01919 -0.00730 AFIX 23 H01V 2 0.013080 0.781289 0.310254 11.00000 -1.20000 H01X 2 0.056783 0.837433 0.334278 11.00000 -1.20000 AFIX 0 C020 1 0.082923 0.377732 0.660942 11.00000 0.06614 0.05337 = 0.06076 0.00637 -0.00333 -0.01838 AFIX 23 H02A 2 0.124314 0.382255 0.684531 11.00000 -1.20000 H02B 2 0.062218 0.335454 0.660419 11.00000 -1.20000 AFIX 0 C021 1 -0.060566 0.564490 0.595350 11.00000 0.04466 0.07033 = 0.06381 -0.00738 0.00083 0.00979 AFIX 137 H02C 2 -0.107799 0.565208 0.574994 11.00000 -1.50000 H02D 2 -0.044489 0.606070 0.602675 11.00000 -1.50000 H02E 2 -0.077385 0.542965 0.621033 11.00000 -1.50000 AFIX 0 C022 1 0.810038 0.479344 0.076482 11.00000 0.07322 0.06206 = 0.06888 0.00107 -0.00588 0.00448 AFIX 13 H022 2 0.855491 0.456789 0.061596 11.00000 -1.20000 AFIX 0 C023 1 0.313584 0.694801 0.319816 11.00000 0.08047 0.05395 = 0.08689 -0.02745 -0.03927 0.02807 C024 1 0.577718 0.756046 0.178934 11.00000 0.05044 0.05735 = 0.08779 0.00093 0.00534 -0.00113 AFIX 137 H02F 2 0.585803 0.724024 0.157881 11.00000 -1.50000 H02G 2 0.632654 0.771589 0.188386 11.00000 -1.50000 H02H 2 0.544676 0.788999 0.166190 11.00000 -1.50000 AFIX 0 C025 1 0.613022 0.170483 0.621124 11.00000 0.04897 0.06439 = 0.07986 -0.00139 0.00226 -0.00707 AFIX 137 H02I 2 0.627376 0.137375 0.601859 11.00000 -1.50000 H02J 2 0.572546 0.155999 0.641943 11.00000 -1.50000 H02K 2 0.664086 0.184640 0.635869 11.00000 -1.50000 AFIX 0 C026 1 0.266933 0.668695 0.354085 11.00000 0.10494 0.04906 = 0.05590 0.01733 -0.02434 -0.00486 AFIX 43 H026 2 0.291566 0.635397 0.368712 11.00000 -1.20000 AFIX 0 C027 1 0.785677 0.467750 0.338295 11.00000 0.04289 0.05772 = 0.06946 -0.00681 0.00066 -0.00409 C028 1 0.321284 0.816005 0.194691 11.00000 0.06171 0.05986 = 0.06432 -0.00187 -0.00493 0.01286 AFIX 23 H02L 2 0.304751 0.851264 0.177051 11.00000 -1.20000 H02M 2 0.382585 0.818371 0.200614 11.00000 -1.20000 AFIX 0 C029 1 -0.054424 0.810836 0.361689 11.00000 0.05247 0.08226 = 0.06377 0.00305 -0.00746 -0.02362 AFIX 43 H029 2 -0.107324 0.793563 0.354217 11.00000 -1.20000 AFIX 0 C02A 1 0.633181 0.323258 0.506146 11.00000 0.07984 0.05235 = 0.05847 0.02055 0.00026 -0.00535 AFIX 43 H02N 2 0.609369 0.355669 0.490243 11.00000 -1.20000 AFIX 0 C02B 1 0.355428 0.320583 0.580141 11.00000 0.06821 0.07787 = 0.03825 0.00500 0.00562 -0.03006 C02C 1 0.531017 0.666816 0.273209 11.00000 0.05115 0.06893 = 0.06136 -0.00260 0.00485 -0.01220 C02D 1 0.515226 0.515123 0.439508 11.00000 0.05379 0.05061 = 0.09128 0.00846 0.02733 -0.01185 AFIX 43 H13 2 0.572298 0.527862 0.439638 11.00000 -1.20000 AFIX 0 C02E 1 0.389947 0.179301 0.690600 11.00000 0.05530 0.07930 = 0.05248 -0.01307 0.00653 -0.01145 AFIX 23 H02O 2 0.440277 0.200012 0.702514 11.00000 -1.20000 H02P 2 0.364447 0.155472 0.713683 11.00000 -1.20000 AFIX 0 C02F 1 0.310914 0.356231 0.555114 11.00000 0.04027 0.08982 = 0.07731 -0.01641 0.01640 -0.02342 AFIX 43 H02Q 2 0.332378 0.364671 0.527819 11.00000 -1.20000 AFIX 0 C02G 1 0.348642 0.100708 0.639605 11.00000 0.06187 0.08295 = 0.06728 -0.01000 0.01415 -0.02167 AFIX 23 H02R 2 0.301997 0.126780 0.629222 11.00000 -1.20000 H02S 2 0.326591 0.073403 0.661716 11.00000 -1.20000 AFIX 0 C02H 1 0.107121 0.521754 0.522219 11.00000 0.03902 0.05964 = 0.08098 -0.01580 0.00272 0.00043 C02I 1 0.384054 0.063473 0.602858 11.00000 0.06922 0.07276 = 0.06739 -0.01202 0.00020 -0.01109 AFIX 23 H02T 2 0.338507 0.037653 0.590991 11.00000 -1.20000 H02U 2 0.428605 0.036342 0.614215 11.00000 -1.20000 AFIX 0 C02J 1 0.010358 0.422052 0.665691 11.00000 0.07538 0.07240 = 0.07188 0.00550 0.00073 -0.02489 AFIX 23 H02V 2 0.031777 0.464075 0.667618 11.00000 -1.20000 H02W 2 -0.028794 0.419174 0.641033 11.00000 -1.20000 AFIX 0 C02K 1 0.711395 0.306386 0.496755 11.00000 0.07190 0.04743 = 0.06882 0.01918 -0.02857 -0.00166 C02L 1 0.352108 0.478724 0.436657 11.00000 0.04263 0.09584 = 0.08278 0.03545 0.02210 0.02461 AFIX 43 H14 2 0.294836 0.466480 0.435627 11.00000 -1.20000 AFIX 0 C02M 1 0.232279 0.383261 0.566107 11.00000 0.12077 0.06728 = 0.04612 0.01691 -0.03870 -0.03776 C02N 1 0.190708 0.687990 0.367022 11.00000 0.07952 0.04723 = 0.06650 0.00507 -0.03140 0.00332 O02O 5 0.416266 0.617016 0.329688 11.00000 0.17299 0.10361 = 0.19436 0.10385 0.08494 0.04840 C02P 1 0.391716 0.481445 0.475423 11.00000 0.04158 0.09320 = 0.07991 0.04272 0.02725 0.02674 AFIX 43 H15 2 0.361574 0.471546 0.500235 11.00000 -1.20000 AFIX 0 C02Q 1 0.138600 0.540693 0.486650 11.00000 0.06805 0.04972 = 0.08008 -0.00884 -0.02485 0.00777 AFIX 43 H02X 2 0.183774 0.517493 0.475858 11.00000 -1.20000 AFIX 0 C02R 1 0.677412 0.549387 0.321471 11.00000 0.05580 0.05726 = 0.06808 0.00037 0.00022 0.00170 C02S 1 0.581558 0.296257 0.538578 11.00000 0.04871 0.08422 = 0.08136 -0.02241 -0.03017 0.01974 C02T 1 0.421092 0.101639 0.566624 11.00000 0.08071 0.09955 = 0.06423 -0.01874 0.00223 -0.02801 AFIX 13 H02Y 2 0.466234 0.127758 0.579412 11.00000 -1.20000 AFIX 0 C02U 1 0.471341 0.512813 0.401353 11.00000 0.09226 0.04974 = 0.06501 0.01086 0.02749 -0.00115 AFIX 43 H16 2 0.498300 0.525558 0.376228 11.00000 -1.20000 AFIX 0 C02V 1 0.347793 0.749922 0.135499 11.00000 0.05738 0.08193 = 0.07860 -0.00839 -0.00764 0.00503 AFIX 23 H02Z 2 0.408610 0.749574 0.142854 11.00000 -1.20000 HA 2 0.337589 0.783531 0.115288 11.00000 -1.20000 AFIX 0 C02W 1 0.191333 0.424003 0.533342 11.00000 0.05115 0.06589 = 0.06637 0.00056 0.00508 -0.00116 C02X 1 0.917243 0.259141 0.372859 11.00000 0.06829 0.08570 = 0.04833 -0.00655 0.00928 -0.00754 AFIX 23 H02 2 0.965718 0.273617 0.356310 11.00000 -1.20000 HB 2 0.872596 0.245911 0.352652 11.00000 -1.20000 AFIX 0 C02Y 1 0.726851 0.465595 0.052888 11.00000 0.08992 0.08512 = 0.06698 -0.00529 -0.01785 0.00930 AFIX 137 H1 2 0.716595 0.421849 0.053103 11.00000 -1.50000 HC 2 0.730349 0.479763 0.023522 11.00000 -1.50000 HD 2 0.680564 0.486406 0.066993 11.00000 -1.50000 AFIX 0 C02Z 1 0.823256 0.616672 0.206389 11.00000 0.14705 0.06930 = 0.06755 0.02338 0.04862 0.05119 AFIX 137 H2 2 0.791597 0.608914 0.180028 11.00000 -1.50000 HE 2 0.877720 0.595937 0.205414 11.00000 -1.50000 HF 2 0.832410 0.660315 0.209611 11.00000 -1.50000 AFIX 0 C030 1 0.345755 0.486573 0.357301 11.00000 0.06841 0.07077 = 0.07213 0.02116 0.01530 0.02179 AFIX 23 H17 2 0.358354 0.522463 0.339692 11.00000 -1.20000 HG 2 0.284332 0.486053 0.362140 11.00000 -1.20000 AFIX 0 C031 1 -0.123363 0.869930 0.416285 11.00000 0.05460 0.07014 = 0.11271 -0.00136 0.00814 0.01583 AFIX 23 H03A 2 -0.147240 0.835001 0.431672 11.00000 -1.20000 H03B 2 -0.164088 0.881850 0.393708 11.00000 -1.20000 AFIX 0 C032 1 0.831728 0.547527 0.073805 11.00000 0.10517 0.06830 = 0.07451 0.00485 -0.01173 -0.00345 AFIX 137 H03C 2 0.791813 0.570758 0.090709 11.00000 -1.50000 H03D 2 0.828115 0.560797 0.044181 11.00000 -1.50000 H03E 2 0.888990 0.554203 0.084829 11.00000 -1.50000 AFIX 0 C033 1 0.492659 0.317149 0.538337 11.00000 0.05362 0.07672 = 0.07023 0.01369 0.00960 0.00710 C034 1 0.738985 0.383573 0.438599 11.00000 0.06587 0.06618 = 0.07053 0.01440 0.01491 0.01451 C035 1 0.160012 0.605454 0.422286 11.00000 0.06096 0.06993 = 0.06034 0.01166 -0.00099 -0.00101 C036 1 0.944112 0.206594 0.400254 11.00000 0.07739 0.09916 = 0.06607 0.00519 -0.00057 -0.01257 AFIX 23 H03F 2 0.896700 0.195789 0.418802 11.00000 -1.20000 H03G 2 0.954649 0.171416 0.381615 11.00000 -1.20000 AFIX 0 C037 1 0.393999 0.665264 0.310319 11.00000 0.05031 0.08395 = 0.09595 0.02546 0.01232 0.00691 C038 1 -0.079314 0.982952 0.429236 11.00000 0.08242 0.07736 = 0.07103 -0.01424 -0.00508 0.00885 AFIX 13 H038 2 -0.017694 0.977663 0.424334 11.00000 -1.20000 AFIX 0 C039 1 -0.118328 1.003059 0.386414 11.00000 0.08804 0.08229 = 0.09462 -0.00999 -0.01306 0.00328 AFIX 137 H03H 2 -0.177862 1.012971 0.390189 11.00000 -1.50000 H03I 2 -0.113433 0.970148 0.365761 11.00000 -1.50000 H03J 2 -0.088476 1.038833 0.376085 11.00000 -1.50000 AFIX 0 C03A 1 -0.087029 1.033510 0.461842 11.00000 0.08968 0.08975 = 0.10004 -0.02879 -0.00899 0.03417 AFIX 137 H03K 2 -0.066274 1.071457 0.449765 11.00000 -1.50000 H03L 2 -0.053585 1.023268 0.487213 11.00000 -1.50000 H03M 2 -0.146189 1.038308 0.469509 11.00000 -1.50000 AFIX 0 C03B 1 0.591576 0.511461 0.172853 11.00000 0.08901 0.07324 = 0.09546 -0.02631 0.01455 -0.01363 AFIX 23 H18 2 0.593570 0.471566 0.158587 11.00000 -1.20000 HH 2 0.646099 0.517657 0.187868 11.00000 -1.20000 AFIX 0 C03C 1 -0.110914 0.922163 0.446710 11.00000 0.08687 0.09772 = 0.10329 -0.01158 -0.00847 0.02746 AFIX 23 H03N 2 -0.070644 0.908878 0.469114 11.00000 -1.20000 H03O 2 -0.165368 0.929736 0.460605 11.00000 -1.20000 AFIX 0 C03D 1 0.370693 0.427510 0.332036 11.00000 0.08030 0.08633 = 0.09009 0.01475 0.02332 0.01405 AFIX 23 H19 2 0.373880 0.393716 0.352627 11.00000 -1.20000 HI 2 0.323927 0.418197 0.311960 11.00000 -1.20000 AFIX 0 C03E 1 0.521818 0.511043 0.204838 11.00000 0.09352 0.10243 = 0.07602 -0.03111 0.00407 -0.01889 AFIX 23 H20 2 0.467753 0.504452 0.189483 11.00000 -1.20000 HJ 2 0.519227 0.551559 0.218189 11.00000 -1.20000 AFIX 0 C03F 1 0.324613 0.690519 0.114138 11.00000 0.10834 0.08554 = 0.09158 -0.02722 0.03431 -0.03252 AFIX 23 H03P 2 0.335240 0.658299 0.135385 11.00000 -1.20000 H03Q 2 0.262965 0.691587 0.109078 11.00000 -1.20000 AFIX 0 C03G 1 1.094477 0.223626 0.403872 11.00000 0.09549 0.10298 = 0.07286 -0.00120 0.01680 0.00291 AFIX 23 H03R 2 1.093157 0.262642 0.388417 11.00000 -1.20000 H03S 2 1.099969 0.190658 0.382822 11.00000 -1.20000 AFIX 0 C03H 1 0.529805 0.462895 0.240535 11.00000 0.11000 0.11721 = 0.09847 -0.02047 0.02155 -0.05665 AFIX 23 H21 2 0.582343 0.469315 0.257237 11.00000 -1.20000 HK 2 0.531147 0.421701 0.228181 11.00000 -1.20000 AFIX 0 C03I 1 0.330633 0.611219 0.056693 11.00000 0.10856 0.09515 = 0.12575 -0.04127 -0.01738 -0.01391 AFIX 137 H03T 2 0.361728 0.577531 0.069727 11.00000 -1.50000 H03U 2 0.340405 0.611623 0.026091 11.00000 -1.50000 H03V 2 0.270348 0.606236 0.061801 11.00000 -1.50000 AFIX 0 C03J 1 0.451409 0.470139 0.269553 11.00000 0.07473 0.08222 = 0.11362 0.00274 0.00719 -0.00645 AFIX 23 H22 2 0.449504 0.512313 0.280135 11.00000 -1.20000 HL 2 0.399769 0.463119 0.252262 11.00000 -1.20000 AFIX 0 C03K 1 0.451290 0.427285 0.307242 11.00000 0.07190 0.11116 = 0.09019 -0.00770 0.00465 0.00718 AFIX 23 H23 2 0.498494 0.438283 0.326619 11.00000 -1.20000 HM 2 0.461658 0.385645 0.296937 11.00000 -1.20000 AFIX 0 C03L 1 0.463897 0.059332 0.533857 11.00000 0.10165 0.19173 = 0.08199 -0.05606 0.02489 -0.02587 AFIX 137 H03W 2 0.497409 0.028641 0.548906 11.00000 -1.50000 H03X 2 0.500631 0.083340 0.515699 11.00000 -1.50000 H03Y 2 0.420584 0.039395 0.516351 11.00000 -1.50000 AFIX 0 C03M 1 0.355914 0.144115 0.545508 11.00000 0.14684 0.10371 = 0.09201 0.01084 -0.01976 -0.03074 AFIX 137 H03Z 2 0.309840 0.120034 0.533206 11.00000 -1.50000 HN 2 0.382945 0.167480 0.523088 11.00000 -1.50000 HO 2 0.333506 0.171842 0.566801 11.00000 -1.50000 AFIX 0 C03N 1 1.253692 0.244370 0.414926 11.00000 0.08980 0.12927 = 0.08940 0.00032 0.00930 0.01941 AFIX 13 H03 2 1.260690 0.224151 0.386817 11.00000 -1.20000 AFIX 0 C03O 1 1.167080 0.222549 0.433398 11.00000 0.09172 0.14935 = 0.09153 0.01656 0.01947 0.03593 AFIX 23 H3 2 1.174273 0.180620 0.443952 11.00000 -1.20000 HP 2 1.153753 0.248331 0.458084 11.00000 -1.20000 AFIX 0 C03P 1 0.360667 0.670403 0.075965 11.00000 0.08962 0.14816 = 0.16438 -0.08943 0.03498 -0.04622 AFIX 13 H4 2 0.327132 0.697474 0.056689 11.00000 -1.20000 AFIX 0 C03Q 1 0.579914 0.560873 0.139439 11.00000 0.14837 0.08400 = 0.08578 -0.01979 -0.00256 -0.02373 AFIX 137 H24 2 0.530312 0.551693 0.121727 11.00000 -1.50000 HQ 2 0.629873 0.562655 0.121650 11.00000 -1.50000 HR 2 0.572071 0.599995 0.153488 11.00000 -1.50000 AFIX 0 C03R 1 0.443892 0.689649 0.061417 11.00000 0.11236 0.10322 = 0.10558 -0.02740 0.00822 0.00320 AFIX 137 H5 2 0.461205 0.726367 0.076657 11.00000 -1.50000 HS 2 0.441042 0.698032 0.030914 11.00000 -1.50000 HT 2 0.484937 0.657383 0.066975 11.00000 -1.50000 AFIX 0 C03S 1 -0.278391 0.403155 0.790044 11.00000 0.09780 0.10559 = 0.10918 0.01951 0.01649 -0.00996 AFIX 137 H6 2 -0.268661 0.359642 0.786556 11.00000 -1.50000 HU 2 -0.338914 0.411477 0.788100 11.00000 -1.50000 HV 2 -0.256613 0.416141 0.817830 11.00000 -1.50000 AFIX 0 C03T 1 -0.106153 0.438689 0.708241 11.00000 0.10166 0.12869 = 0.08393 -0.00807 0.00445 -0.00985 AFIX 23 H7 2 -0.141009 0.436555 0.681978 11.00000 -1.20000 HW 2 -0.093646 0.481734 0.714432 11.00000 -1.20000 AFIX 0 C03U 1 -0.156827 0.407252 0.748543 11.00000 0.10688 0.22814 = 0.08986 -0.01796 0.00351 0.04740 AFIX 23 H8 2 -0.167505 0.364020 0.742137 11.00000 -1.20000 HX 2 -0.120825 0.409327 0.774418 11.00000 -1.20000 AFIX 0 C03V 1 -0.234610 0.436663 0.756311 11.00000 0.10693 0.16048 = 0.09135 -0.02665 0.01762 -0.03359 AFIX 13 H9 2 -0.269889 0.433579 0.729845 11.00000 -1.20000 AFIX 0 C03W 1 1.254581 0.312011 0.407403 11.00000 0.10413 0.09939 = 0.15784 -0.01550 -0.00743 0.00215 AFIX 137 H10 2 1.213572 0.322255 0.385002 11.00000 -1.50000 HY 2 1.310920 0.324532 0.398724 11.00000 -1.50000 HZ 2 1.239828 0.333060 0.433611 11.00000 -1.50000 AFIX 0 C03X 1 1.324658 0.223003 0.443714 11.00000 0.11064 0.22992 = 0.14880 0.04236 -0.02591 0.00531 AFIX 137 H11 2 1.309502 0.229709 0.473346 11.00000 -1.50000 H25 2 1.375955 0.245714 0.437423 11.00000 -1.50000 H26 2 1.334512 0.179739 0.439031 11.00000 -1.50000 AFIX 0 C03Y 1 -0.220081 0.504416 0.765443 11.00000 0.27728 0.15722 = 0.14581 0.00907 -0.04452 -0.08648 AFIX 137 H12 2 -0.273037 0.526532 0.761271 11.00000 -1.50000 H27 2 -0.177804 0.520297 0.746073 11.00000 -1.50000 H28 2 -0.200162 0.509513 0.794792 11.00000 -1.50000 AFIX 0 HKLF 4 REM macro_guest1_a.res in P2(1)/c REM wR2 = 0.4392, GooF = S = 1.917, Restrained GooF = 1.917 for all data REM R1 = 0.1334 for 11106 Fo > 4sig(Fo) and 0.1575 for all 14786 data REM 1301 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.596, deepest hole -0.662, 1-sigma level 0.103 Q1 1 0.6817 0.5147 0.3721 11.00000 0.05 1.60 Q2 1 0.7262 0.5013 0.3437 11.00000 0.05 1.54 Q3 1 0.1996 0.6385 0.3902 11.00000 0.05 1.37 Q4 1 0.4822 0.6475 0.3041 11.00000 0.05 1.35 Q5 1 0.6978 0.3523 0.4730 11.00000 0.05 1.32 Q6 1 0.1575 0.4797 0.5149 11.00000 0.05 1.31 Q7 1 0.4074 0.3319 0.5545 11.00000 0.05 1.29 Q8 1 0.7010 0.5709 0.2865 11.00000 0.05 1.16 Q9 1 0.2010 0.4668 0.4851 11.00000 0.05 1.12 Q10 1 0.8009 0.3630 0.4174 11.00000 0.05 1.04 Q11 1 0.5532 0.2945 0.5641 11.00000 0.05 1.02 Q12 1 0.4810 0.6191 0.3378 11.00000 0.05 0.97 Q13 1 -0.1262 0.3589 0.7755 11.00000 0.05 0.94 ; _shelx_res_checksum 87288 _olex2_submission_original_sample_id macro_guest1 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P001 P 0.14333(10) 0.31070(7) 0.27223(5) 0.0526(5) Uani 1 1 d . . . . . F002 F 0.1522(3) 0.25650(18) 0.23704(12) 0.0686(10) Uani 1 1 d . . . . . F003 F 0.1336(3) 0.36476(18) 0.30653(13) 0.0738(11) Uani 1 1 d . . . . . F004 F 0.1093(3) 0.3563(2) 0.23575(13) 0.0762(11) Uani 1 1 d . . . . . O005 O 0.3663(3) 0.2594(2) 0.64157(14) 0.0561(10) Uani 1 1 d . . . . . F006 F 0.1789(3) 0.2657(2) 0.30910(13) 0.0829(13) Uani 1 1 d . . . . . O007 O 0.8793(3) 0.4394(2) 0.19088(15) 0.0595(11) Uani 1 1 d . . . . . O008 O 0.8264(3) 0.2418(2) 0.50785(15) 0.0624(12) Uani 1 1 d . . . . . O009 O 0.8751(3) 0.4534(2) 0.28129(16) 0.0605(11) Uani 1 1 d . . . . . O00A O 0.4164(3) 0.1378(2) 0.65716(13) 0.0601(11) Uani 1 1 d . . . . . F00B F 0.0472(3) 0.2896(2) 0.28085(16) 0.0857(13) Uani 1 1 d . . . . . O00C O 0.8850(3) 0.3094(2) 0.39970(14) 0.0667(13) Uani 1 1 d . . . . . O00D O 0.0102(3) 0.5339(2) 0.57669(15) 0.0583(11) Uani 1 1 d . . . . . N00E N 0.7505(3) 0.52067(18) 0.31098(16) 0.0436(11) Uani 1 1 d . . . . . H00E H 0.777893 0.532377 0.288449 0.052 Uiso 1 1 calc R U . . . O00F O 0.7742(4) 0.59340(19) 0.24342(14) 0.0690(13) Uani 1 1 d . . . . . O00G O 0.5346(3) 0.7324(2) 0.21391(16) 0.0621(11) Uani 1 1 d . . . . . O00H O 0.3172(3) 0.7724(2) 0.26436(15) 0.0675(13) Uani 1 1 d . . . . . O00I O 0.1208(3) 0.3941(2) 0.62002(14) 0.0710(14) Uani 1 1 d . . . . . O00J O 0.5757(3) 0.2205(2) 0.59676(19) 0.0732(14) Uani 1 1 d . . . . . O00K O -0.0410(3) 0.8512(2) 0.39627(15) 0.0649(12) Uani 1 1 d . . . . . F00L F 0.2401(3) 0.3315(2) 0.26392(16) 0.0891(14) Uani 1 1 d . . . . . N00M N 0.7651(3) 0.3341(2) 0.45966(15) 0.0438(11) Uani 1 1 d . . . . . H00M H 0.812675 0.316842 0.452747 0.053 Uiso 1 1 calc R U . . . O00N O 0.0776(3) 0.7571(2) 0.36343(14) 0.0639(12) Uani 1 1 d . . . . . O00O O 0.0084(3) 0.6763(3) 0.45622(14) 0.0680(13) Uani 1 1 d . . . . . N00P N 0.4419(3) 0.6913(2) 0.28372(16) 0.0467(12) Uani 1 1 d . . . . . H00P H 0.423872 0.724225 0.270912 0.056 Uiso 1 1 calc R U . . . N00Q N 0.1403(3) 0.4657(2) 0.55020(15) 0.0493(11) Uani 1 1 d . . . . . H00Q H 0.124928 0.462276 0.576713 0.059 Uiso 1 1 calc R U . . . N00R N 0.1391(3) 0.6596(2) 0.40590(16) 0.0516(12) Uani 1 1 d . . . . . H00R H 0.096791 0.679807 0.416501 0.062 Uiso 1 1 calc R U . . . N00S N 0.4488(4) 0.2984(2) 0.57293(16) 0.0560(13) Uani 1 1 d . . . . . H00S H 0.472705 0.273738 0.591330 0.067 Uiso 1 1 calc R U . . . O00T O 0.2095(3) 0.4230(3) 0.49458(14) 0.0773(16) Uani 1 1 d . . . . . O00U O 1.0179(4) 0.2161(3) 0.42665(17) 0.0858(16) Uani 1 1 d . . . . . O00V O 0.2151(4) 0.5720(2) 0.40636(17) 0.0834(16) Uani 1 1 d . . . . . O00W O 0.6378(4) 0.5369(3) 0.35392(18) 0.0854(16) Uani 1 1 d . . . . . N00X N 0.3905(3) 0.4927(2) 0.39891(19) 0.0606(14) Uani 1 1 d . . . . . O00Y O 0.3014(4) 0.7606(3) 0.17267(17) 0.0855(15) Uani 1 1 d . . . . . O00Z O 0.4587(4) 0.3497(3) 0.51079(18) 0.099(2) Uani 1 1 d . . . . . O010 O 0.6743(4) 0.4132(3) 0.44924(19) 0.100(2) Uani 1 1 d . . . . . C011 C 0.7026(4) 0.2290(2) 0.5544(2) 0.0538(16) Uani 1 1 d . . . . . H011 H 0.728119 0.197111 0.570119 0.065 Uiso 1 1 calc R U . . . C012 C 0.8515(4) 0.4319(3) 0.3193(3) 0.0602(19) Uani 1 1 d . . . . . C013 C 0.7490(5) 0.2580(3) 0.5208(2) 0.064(2) Uani 1 1 d . . . . . C014 C 0.6585(4) 0.6640(3) 0.22778(18) 0.0497(14) Uani 1 1 d . . . . . H014 H 0.688387 0.678932 0.204129 0.060 Uiso 1 1 calc R U . . . C015 C 0.8844(4) 0.3793(3) 0.34040(19) 0.0562(16) Uani 1 1 d . . . . . H015 H 0.927809 0.356477 0.327611 0.067 Uiso 1 1 calc R U . . . C016 C 0.5744(4) 0.6896(4) 0.2369(2) 0.066(2) Uani 1 1 d . . . . . C017 C 0.0063(3) 0.6081(3) 0.51737(19) 0.0523(15) Uani 1 1 d . . . . . H017 H -0.039200 0.630068 0.528998 0.063 Uiso 1 1 calc R U . . . O018 O -0.0310(4) 0.4059(4) 0.7033(3) 0.119(3) Uani 1 1 d . . . . . C019 C 0.3177(5) 0.3000(3) 0.6196(2) 0.065(2) Uani 1 1 d . . . . . C01A C 0.9420(4) 0.4214(3) 0.2595(2) 0.0568(16) Uani 1 1 d . . . . . H01A H 0.926442 0.378311 0.255354 0.068 Uiso 1 1 calc R U . . . H01B H 0.994961 0.423181 0.276372 0.068 Uiso 1 1 calc R U . . . C01B C 0.1955(4) 0.7672(3) 0.3123(2) 0.0603(17) Uani 1 1 d . . . . . H01C H 0.170336 0.801356 0.298933 0.072 Uiso 1 1 calc R U . . . C01C C 0.2384(4) 0.3237(3) 0.63207(19) 0.0560(16) Uani 1 1 d . . . . . H01D H 0.214049 0.310054 0.657663 0.067 Uiso 1 1 calc R U . . . C01D C 0.8666(4) 0.1899(3) 0.5272(2) 0.0583(16) Uani 1 1 d . . . . . H01E H 0.918451 0.180423 0.512208 0.087 Uiso 1 1 calc R U . . . H01F H 0.828387 0.155050 0.525664 0.087 Uiso 1 1 calc R U . . . H01G H 0.880061 0.198832 0.557010 0.087 Uiso 1 1 calc R U . . . C01E C 0.2743(5) 0.7465(3) 0.2978(2) 0.0604(17) Uani 1 1 d . . . . . C01F C 0.0386(4) 0.5558(3) 0.5393(2) 0.0592(18) Uani 1 1 d . . . . . C01G C 0.3272(4) 0.2267(3) 0.67552(18) 0.0551(15) Uani 1 1 d . . . . . H01H H 0.274634 0.207131 0.665260 0.066 Uiso 1 1 calc R U . . . H01I H 0.313292 0.254561 0.698989 0.066 Uiso 1 1 calc R U . . . O01H O 0.4934(5) 0.3588(3) 0.4181(2) 0.104(2) Uani 1 1 d G . . . . H01Y H 0.499121 0.353196 0.445247 0.155 Uiso 1 1 d G U . . . H H 0.535626 0.339791 0.407226 0.155 Uiso 1 1 d G U . . . C01I C 0.5696(3) 0.6267(3) 0.2963(2) 0.0543(16) Uani 1 1 d . . . . . H01J H 0.541007 0.615715 0.321373 0.065 Uiso 1 1 calc R U . . . C01J C 0.6950(5) 0.6190(3) 0.2527(2) 0.0595(16) Uani 1 1 d . . . . . C01K C 0.1519(6) 0.7384(3) 0.3468(2) 0.068(2) Uani 1 1 d . . . . . C01L C 0.4774(4) 0.4989(3) 0.4789(2) 0.0582(16) Uani 1 1 d . . . . . C01M C 0.7855(4) 0.3995(4) 0.3991(2) 0.068(2) Uani 1 1 d . . . . . C01N C 0.9530(4) 0.4517(3) 0.2176(2) 0.0587(16) Uani 1 1 d . . . . . H01K H 0.959606 0.495866 0.221652 0.070 Uiso 1 1 calc R U . . . H01L H 1.004249 0.436057 0.203818 0.070 Uiso 1 1 calc R U . . . C01O C 0.6471(5) 0.5964(3) 0.2905(2) 0.069(2) Uani 1 1 d . . . . . C01P C 0.1137(4) 0.5918(4) 0.4620(2) 0.080(3) Uani 1 1 d . . . . . C01Q C 0.8894(4) 0.4652(3) 0.1486(2) 0.0634(17) Uani 1 1 d . . . . . H01M H 0.937073 0.445451 0.134229 0.076 Uiso 1 1 calc R U . . . H01N H 0.901574 0.509069 0.150832 0.076 Uiso 1 1 calc R U . . . C01R C 0.2739(5) 0.8165(3) 0.2354(2) 0.0648(18) Uani 1 1 d . . . . . H01O H 0.274701 0.857545 0.248075 0.078 Uiso 1 1 calc R U . . . H01P H 0.214633 0.804344 0.230365 0.078 Uiso 1 1 calc R U . . . C01S C 0.8536(4) 0.3615(3) 0.3790(2) 0.0573(16) Uani 1 1 d . . . . . C01T C 0.0407(4) 0.6268(3) 0.4794(2) 0.0570(16) Uani 1 1 d . . . . . C01U C 0.6210(4) 0.2473(3) 0.5641(2) 0.0609(18) Uani 1 1 d . . . . . C01V C 0.8082(4) 0.4554(3) 0.1227(2) 0.0628(17) Uani 1 1 d . . . . . H01Q H 0.761388 0.475523 0.137606 0.075 Uiso 1 1 calc R U . . . H01R H 0.795783 0.411480 0.121981 0.075 Uiso 1 1 calc R U . . . C01W C 0.7607(4) 0.4497(3) 0.3746(3) 0.0647(19) Uani 1 1 d . . . . . H01W H 0.718626 0.474278 0.386879 0.078 Uiso 1 1 calc R U . . . C01X C 0.1959(4) 0.3664(3) 0.6074(2) 0.0573(16) Uani 1 1 d . . . . . C01Y C -0.0555(5) 0.7144(3) 0.4756(2) 0.0693(18) Uani 1 1 d . . . . . H01S H -0.068916 0.748408 0.456766 0.104 Uiso 1 1 calc R U . . . H01T H -0.034048 0.729842 0.502839 0.104 Uiso 1 1 calc R U . . . H01U H -0.106432 0.690412 0.480294 0.104 Uiso 1 1 calc R U . . . C01Z C 0.0260(4) 0.7990(3) 0.3385(2) 0.0629(17) Uani 1 1 d . . . . . H01V H 0.013080 0.781289 0.310254 0.075 Uiso 1 1 calc R U . . . H01X H 0.056783 0.837433 0.334278 0.075 Uiso 1 1 calc R U . . . C020 C 0.0829(4) 0.3777(3) 0.6609(2) 0.0601(16) Uani 1 1 d . . . . . H02A H 0.124314 0.382255 0.684531 0.072 Uiso 1 1 calc R U . . . H02B H 0.062218 0.335454 0.660419 0.072 Uiso 1 1 calc R U . . . C021 C -0.0606(4) 0.5645(3) 0.5954(2) 0.0596(16) Uani 1 1 d . . . . . H02C H -0.107799 0.565208 0.574994 0.089 Uiso 1 1 calc R U . . . H02D H -0.044489 0.606070 0.602675 0.089 Uiso 1 1 calc R U . . . H02E H -0.077385 0.542965 0.621033 0.089 Uiso 1 1 calc R U . . . C022 C 0.8100(5) 0.4793(3) 0.0765(2) 0.0681(18) Uani 1 1 d . . . . . H022 H 0.855491 0.456789 0.061596 0.082 Uiso 1 1 calc R U . . . C023 C 0.3136(5) 0.6948(3) 0.3198(3) 0.074(2) Uani 1 1 d . . . . . C024 C 0.5777(4) 0.7560(3) 0.1789(2) 0.0651(17) Uani 1 1 d . . . . . H02F H 0.585803 0.724024 0.157881 0.098 Uiso 1 1 calc R U . . . H02G H 0.632654 0.771589 0.188386 0.098 Uiso 1 1 calc R U . . . H02H H 0.544676 0.788999 0.166190 0.098 Uiso 1 1 calc R U . . . C025 C 0.6130(4) 0.1705(3) 0.6211(2) 0.0644(17) Uani 1 1 d . . . . . H02I H 0.627376 0.137375 0.601859 0.097 Uiso 1 1 calc R U . . . H02J H 0.572546 0.155999 0.641943 0.097 Uiso 1 1 calc R U . . . H02K H 0.664086 0.184640 0.635869 0.097 Uiso 1 1 calc R U . . . C026 C 0.2669(6) 0.6687(3) 0.3541(2) 0.070(2) Uani 1 1 d . . . . . H026 H 0.291566 0.635397 0.368712 0.084 Uiso 1 1 calc R U . . . C027 C 0.7857(4) 0.4678(3) 0.3383(2) 0.0567(15) Uani 1 1 d . . . . . C028 C 0.3213(4) 0.8160(3) 0.1947(2) 0.0620(17) Uani 1 1 d . . . . . H02L H 0.304751 0.851264 0.177051 0.074 Uiso 1 1 calc R U . . . H02M H 0.382585 0.818371 0.200614 0.074 Uiso 1 1 calc R U . . . C029 C -0.0544(4) 0.8108(3) 0.3617(2) 0.0663(18) Uani 1 1 d . . . . . H029 H -0.107324 0.793563 0.354217 0.080 Uiso 1 1 calc R U . . . C02A C 0.6332(5) 0.3233(3) 0.5061(2) 0.0636(17) Uani 1 1 d . . . . . H02N H 0.609369 0.355669 0.490243 0.076 Uiso 1 1 calc R U . . . C02B C 0.3554(5) 0.3206(3) 0.58014(19) 0.0614(17) Uani 1 1 d . . . . . C02C C 0.5310(4) 0.6668(3) 0.2732(2) 0.0604(16) Uani 1 1 d . . . . . C02D C 0.5152(4) 0.5151(3) 0.4395(3) 0.0650(18) Uani 1 1 d . . . . . H13 H 0.572298 0.527862 0.439638 0.078 Uiso 1 1 calc R U . . . C02E C 0.3899(4) 0.1793(3) 0.6906(2) 0.0623(17) Uani 1 1 d . . . . . H02O H 0.440277 0.200012 0.702514 0.075 Uiso 1 1 calc R U . . . H02P H 0.364447 0.155472 0.713683 0.075 Uiso 1 1 calc R U . . . C02F C 0.3109(4) 0.3562(4) 0.5551(3) 0.069(2) Uani 1 1 d . . . . . H02Q H 0.332378 0.364671 0.527819 0.083 Uiso 1 1 calc R U . . . C02G C 0.3486(5) 0.1007(4) 0.6396(2) 0.0706(19) Uani 1 1 d . . . . . H02R H 0.301997 0.126780 0.629222 0.085 Uiso 1 1 calc R U . . . H02S H 0.326591 0.073403 0.661716 0.085 Uiso 1 1 calc R U . . . C02H C 0.1071(4) 0.5218(3) 0.5222(2) 0.0599(17) Uani 1 1 d . . . . . C02I C 0.3841(5) 0.0635(3) 0.6029(2) 0.0698(18) Uani 1 1 d . . . . . H02T H 0.338507 0.037653 0.590991 0.084 Uiso 1 1 calc R U . . . H02U H 0.428605 0.036342 0.614215 0.084 Uiso 1 1 calc R U . . . C02J C 0.0104(5) 0.4221(4) 0.6657(2) 0.073(2) Uani 1 1 d . . . . . H02V H 0.031777 0.464075 0.667618 0.088 Uiso 1 1 calc R U . . . H02W H -0.028794 0.419174 0.641033 0.088 Uiso 1 1 calc R U . . . C02K C 0.7114(5) 0.3064(3) 0.4968(2) 0.0630(19) Uani 1 1 d . . . . . C02L C 0.3521(4) 0.4787(4) 0.4367(2) 0.074(2) Uani 1 1 d . . . . . H14 H 0.294836 0.466480 0.435627 0.088 Uiso 1 1 calc R U . . . C02M C 0.2323(6) 0.3833(3) 0.5661(2) 0.078(3) Uani 1 1 d . . . . . C02N C 0.1907(5) 0.6880(3) 0.3670(2) 0.0648(19) Uani 1 1 d . . . . . O02O O 0.4163(6) 0.6170(4) 0.3297(3) 0.156(4) Uani 1 1 d . . . . . C02P C 0.3917(4) 0.4814(4) 0.4754(2) 0.071(2) Uani 1 1 d . . . . . H15 H 0.361574 0.471546 0.500235 0.086 Uiso 1 1 calc R U . . . C02Q C 0.1386(5) 0.5407(3) 0.4866(3) 0.0662(19) Uani 1 1 d . . . . . H02X H 0.183774 0.517493 0.475858 0.079 Uiso 1 1 calc R U . . . C02R C 0.6774(4) 0.5494(3) 0.3215(2) 0.0604(16) Uani 1 1 d . . . . . C02S C 0.5816(4) 0.2963(4) 0.5386(3) 0.072(2) Uani 1 1 d . . . . . C02T C 0.4211(5) 0.1016(4) 0.5666(2) 0.081(2) Uani 1 1 d . . . . . H02Y H 0.466234 0.127758 0.579412 0.098 Uiso 1 1 calc R U . . . C02U C 0.4713(5) 0.5128(3) 0.4014(2) 0.0687(19) Uani 1 1 d . . . . . H16 H 0.498300 0.525558 0.376228 0.082 Uiso 1 1 calc R U . . . C02V C 0.3478(5) 0.7499(4) 0.1355(3) 0.073(2) Uani 1 1 d . . . . . H02Z H 0.408610 0.749574 0.142854 0.087 Uiso 1 1 calc R U . . . HA H 0.337589 0.783531 0.115288 0.087 Uiso 1 1 calc R U . . . C02W C 0.1913(4) 0.4240(3) 0.5333(2) 0.0611(16) Uani 1 1 d . . . . . C02X C 0.9172(5) 0.2591(3) 0.3729(2) 0.0674(18) Uani 1 1 d . . . . . H02 H 0.965718 0.273617 0.356310 0.081 Uiso 1 1 calc R U . . . HB H 0.872596 0.245911 0.352652 0.081 Uiso 1 1 calc R U . . . C02Y C 0.7269(5) 0.4656(4) 0.0529(3) 0.081(2) Uani 1 1 d . . . . . H1 H 0.716595 0.421849 0.053103 0.121 Uiso 1 1 calc R U . . . HC H 0.730349 0.479763 0.023522 0.121 Uiso 1 1 calc R U . . . HD H 0.680564 0.486406 0.066993 0.121 Uiso 1 1 calc R U . . . C02Z C 0.8233(7) 0.6167(4) 0.2064(3) 0.094(3) Uani 1 1 d . . . . . H2 H 0.791597 0.608914 0.180028 0.141 Uiso 1 1 calc R U . . . HE H 0.877720 0.595937 0.205414 0.141 Uiso 1 1 calc R U . . . HF H 0.832410 0.660315 0.209611 0.141 Uiso 1 1 calc R U . . . C030 C 0.3458(5) 0.4866(3) 0.3573(2) 0.0703(19) Uani 1 1 d . . . . . H17 H 0.358354 0.522463 0.339692 0.084 Uiso 1 1 calc R U . . . HG H 0.284332 0.486053 0.362140 0.084 Uiso 1 1 calc R U . . . C031 C -0.1234(5) 0.8699(4) 0.4163(3) 0.079(2) Uani 1 1 d . . . . . H03A H -0.147240 0.835001 0.431672 0.095 Uiso 1 1 calc R U . . . H03B H -0.164088 0.881850 0.393708 0.095 Uiso 1 1 calc R U . . . C032 C 0.8317(6) 0.5475(4) 0.0738(3) 0.083(2) Uani 1 1 d . . . . . H03C H 0.791813 0.570758 0.090709 0.124 Uiso 1 1 calc R U . . . H03D H 0.828115 0.560797 0.044181 0.124 Uiso 1 1 calc R U . . . H03E H 0.888990 0.554203 0.084829 0.124 Uiso 1 1 calc R U . . . C033 C 0.4927(4) 0.3171(3) 0.5383(2) 0.0668(18) Uani 1 1 d . . . . . C034 C 0.7390(5) 0.3836(3) 0.4386(2) 0.0674(18) Uani 1 1 d . . . . . C035 C 0.1600(4) 0.6055(3) 0.4223(2) 0.0638(17) Uani 1 1 d . . . . . C036 C 0.9441(5) 0.2066(4) 0.4003(3) 0.081(2) Uani 1 1 d . . . . . H03F H 0.896700 0.195789 0.418802 0.097 Uiso 1 1 calc R U . . . H03G H 0.954649 0.171416 0.381615 0.097 Uiso 1 1 calc R U . . . C037 C 0.3940(5) 0.6653(4) 0.3103(3) 0.077(2) Uani 1 1 d . . . . . C038 C -0.0793(5) 0.9830(4) 0.4292(2) 0.077(2) Uani 1 1 d . . . . . H038 H -0.017694 0.977663 0.424334 0.092 Uiso 1 1 calc R U . . . C039 C -0.1183(6) 1.0031(4) 0.3864(3) 0.088(2) Uani 1 1 d . . . . . H03H H -0.177862 1.012971 0.390189 0.133 Uiso 1 1 calc R U . . . H03I H -0.113433 0.970148 0.365761 0.133 Uiso 1 1 calc R U . . . H03J H -0.088476 1.038833 0.376085 0.133 Uiso 1 1 calc R U . . . C03A C -0.0870(6) 1.0335(4) 0.4618(3) 0.093(3) Uani 1 1 d . . . . . H03K H -0.066274 1.071457 0.449765 0.140 Uiso 1 1 calc R U . . . H03L H -0.053585 1.023268 0.487213 0.140 Uiso 1 1 calc R U . . . H03M H -0.146189 1.038308 0.469509 0.140 Uiso 1 1 calc R U . . . C03B C 0.5916(6) 0.5115(4) 0.1729(3) 0.086(2) Uani 1 1 d . . . . . H18 H 0.593570 0.471566 0.158587 0.103 Uiso 1 1 calc R U . . . HH H 0.646099 0.517657 0.187868 0.103 Uiso 1 1 calc R U . . . C03C C -0.1109(6) 0.9222(4) 0.4467(3) 0.096(3) Uani 1 1 d . . . . . H03N H -0.070644 0.908878 0.469114 0.115 Uiso 1 1 calc R U . . . H03O H -0.165368 0.929736 0.460605 0.115 Uiso 1 1 calc R U . . . C03D C 0.3707(6) 0.4275(4) 0.3320(3) 0.085(2) Uani 1 1 d . . . . . H19 H 0.373880 0.393716 0.352627 0.102 Uiso 1 1 calc R U . . . HI H 0.323927 0.418197 0.311960 0.102 Uiso 1 1 calc R U . . . C03E C 0.5218(6) 0.5110(4) 0.2048(3) 0.091(3) Uani 1 1 d . . . . . H20 H 0.467753 0.504452 0.189483 0.109 Uiso 1 1 calc R U . . . HJ H 0.519227 0.551559 0.218189 0.109 Uiso 1 1 calc R U . . . C03F C 0.3246(7) 0.6905(4) 0.1141(3) 0.095(3) Uani 1 1 d . . . . . H03P H 0.335240 0.658299 0.135385 0.114 Uiso 1 1 calc R U . . . H03Q H 0.262965 0.691587 0.109078 0.114 Uiso 1 1 calc R U . . . C03G C 1.0945(6) 0.2236(5) 0.4039(3) 0.090(2) Uani 1 1 d . . . . . H03R H 1.093157 0.262642 0.388417 0.108 Uiso 1 1 calc R U . . . H03S H 1.099969 0.190658 0.382822 0.108 Uiso 1 1 calc R U . . . C03H C 0.5298(7) 0.4629(5) 0.2405(3) 0.108(3) Uani 1 1 d . . . . . H21 H 0.582343 0.469315 0.257237 0.130 Uiso 1 1 calc R U . . . HK H 0.531147 0.421701 0.228181 0.130 Uiso 1 1 calc R U . . . C03I C 0.3306(7) 0.6112(5) 0.0567(4) 0.110(3) Uani 1 1 d . . . . . H03T H 0.361728 0.577531 0.069727 0.165 Uiso 1 1 calc R U . . . H03U H 0.340405 0.611623 0.026091 0.165 Uiso 1 1 calc R U . . . H03V H 0.270348 0.606236 0.061801 0.165 Uiso 1 1 calc R U . . . C03J C 0.4514(6) 0.4701(4) 0.2696(3) 0.090(2) Uani 1 1 d . . . . . H22 H 0.449504 0.512313 0.280135 0.108 Uiso 1 1 calc R U . . . HL H 0.399769 0.463119 0.252262 0.108 Uiso 1 1 calc R U . . . C03K C 0.4513(5) 0.4273(5) 0.3072(3) 0.091(2) Uani 1 1 d . . . . . H23 H 0.498494 0.438283 0.326619 0.109 Uiso 1 1 calc R U . . . HM H 0.461658 0.385645 0.296937 0.109 Uiso 1 1 calc R U . . . C03L C 0.4639(7) 0.0593(6) 0.5339(3) 0.125(4) Uani 1 1 d . . . . . H03W H 0.497409 0.028641 0.548906 0.187 Uiso 1 1 calc R U . . . H03X H 0.500631 0.083340 0.515699 0.187 Uiso 1 1 calc R U . . . H03Y H 0.420584 0.039395 0.516351 0.187 Uiso 1 1 calc R U . . . C03M C 0.3559(8) 0.1441(5) 0.5455(3) 0.114(3) Uani 1 1 d . . . . . H03Z H 0.309840 0.120034 0.533206 0.172 Uiso 1 1 calc R U . . . HN H 0.382945 0.167480 0.523088 0.172 Uiso 1 1 calc R U . . . HO H 0.333506 0.171842 0.566801 0.172 Uiso 1 1 calc R U . . . C03N C 1.2537(6) 0.2444(5) 0.4149(3) 0.103(3) Uani 1 1 d . . . . . H03 H 1.260690 0.224151 0.386817 0.123 Uiso 1 1 calc R U . . . C03O C 1.1671(6) 0.2225(6) 0.4334(3) 0.111(3) Uani 1 1 d . . . . . H3 H 1.174273 0.180620 0.443952 0.133 Uiso 1 1 calc R U . . . HP H 1.153753 0.248331 0.458084 0.133 Uiso 1 1 calc R U . . . C03P C 0.3607(7) 0.6704(6) 0.0760(4) 0.134(5) Uani 1 1 d . . . . . H4 H 0.327132 0.697474 0.056689 0.160 Uiso 1 1 calc R U . . . C03Q C 0.5799(8) 0.5609(4) 0.1394(3) 0.106(3) Uani 1 1 d . . . . . H24 H 0.530312 0.551693 0.121727 0.159 Uiso 1 1 calc R U . . . HQ H 0.629873 0.562655 0.121650 0.159 Uiso 1 1 calc R U . . . HR H 0.572071 0.599995 0.153488 0.159 Uiso 1 1 calc R U . . . C03R C 0.4439(7) 0.6896(5) 0.0614(4) 0.107(3) Uani 1 1 d . . . . . H5 H 0.461205 0.726367 0.076657 0.160 Uiso 1 1 calc R U . . . HS H 0.441042 0.698032 0.030914 0.160 Uiso 1 1 calc R U . . . HT H 0.484937 0.657383 0.066975 0.160 Uiso 1 1 calc R U . . . C03S C -0.2784(7) 0.4032(5) 0.7900(3) 0.104(3) Uani 1 1 d . . . . . H6 H -0.268661 0.359642 0.786556 0.156 Uiso 1 1 calc R U . . . HU H -0.338914 0.411477 0.788100 0.156 Uiso 1 1 calc R U . . . HV H -0.256613 0.416141 0.817830 0.156 Uiso 1 1 calc R U . . . C03T C -0.1062(7) 0.4387(5) 0.7082(3) 0.105(3) Uani 1 1 d . . . . . H7 H -0.141009 0.436555 0.681978 0.126 Uiso 1 1 calc R U . . . HW H -0.093646 0.481734 0.714432 0.126 Uiso 1 1 calc R U . . . C03U C -0.1568(8) 0.4073(8) 0.7485(4) 0.142(5) Uani 1 1 d . . . . . H8 H -0.167505 0.364020 0.742137 0.170 Uiso 1 1 calc R U . . . HX H -0.120825 0.409327 0.774418 0.170 Uiso 1 1 calc R U . . . C03V C -0.2346(8) 0.4367(6) 0.7563(4) 0.119(4) Uani 1 1 d . . . . . H9 H -0.269889 0.433579 0.729845 0.143 Uiso 1 1 calc R U . . . C03W C 1.2546(8) 0.3120(5) 0.4074(4) 0.121(4) Uani 1 1 d . . . . . H10 H 1.213572 0.322255 0.385002 0.181 Uiso 1 1 calc R U . . . HY H 1.310920 0.324532 0.398724 0.181 Uiso 1 1 calc R U . . . HZ H 1.239828 0.333060 0.433611 0.181 Uiso 1 1 calc R U . . . C03X C 1.3247(9) 0.2230(8) 0.4437(5) 0.163(6) Uani 1 1 d . . . . . H11 H 1.309502 0.229709 0.473346 0.245 Uiso 1 1 calc R U . . . H25 H 1.375955 0.245714 0.437423 0.245 Uiso 1 1 calc R U . . . H26 H 1.334512 0.179739 0.439031 0.245 Uiso 1 1 calc R U . . . C03Y C -0.2201(14) 0.5044(8) 0.7654(5) 0.194(8) Uani 1 1 d . . . . . H12 H -0.273037 0.526532 0.761271 0.291 Uiso 1 1 calc R U . . . H27 H -0.177804 0.520297 0.746073 0.291 Uiso 1 1 calc R U . . . H28 H -0.200162 0.509513 0.794792 0.291 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P001 0.0465(9) 0.0598(10) 0.0518(9) -0.0028(7) 0.0063(7) 0.0176(7) F002 0.073(2) 0.078(3) 0.055(2) -0.0170(18) 0.0035(18) 0.0243(19) F003 0.086(3) 0.067(2) 0.068(2) -0.0162(18) 0.000(2) 0.030(2) F004 0.087(3) 0.081(3) 0.060(2) 0.0070(19) -0.005(2) 0.022(2) O005 0.057(3) 0.059(2) 0.053(2) -0.001(2) 0.021(2) -0.0086(19) F006 0.115(3) 0.075(3) 0.059(2) -0.0035(19) -0.002(2) 0.036(2) O007 0.046(2) 0.062(3) 0.070(3) -0.011(2) -0.010(2) 0.0083(18) O008 0.069(3) 0.054(2) 0.064(3) 0.019(2) -0.019(2) -0.013(2) O009 0.049(2) 0.063(3) 0.069(3) -0.019(2) -0.006(2) 0.0195(19) O00A 0.061(3) 0.071(3) 0.049(2) -0.012(2) 0.0043(19) -0.012(2) F00B 0.066(3) 0.081(3) 0.111(3) -0.011(2) 0.030(2) -0.002(2) O00C 0.046(2) 0.108(4) 0.047(2) -0.023(2) 0.0131(19) -0.015(2) O00D 0.038(2) 0.062(3) 0.075(3) -0.005(2) 0.000(2) 0.0021(18) N00E 0.038(2) 0.032(2) 0.061(3) -0.0029(19) 0.012(2) 0.0027(17) O00F 0.113(4) 0.044(2) 0.050(2) 0.0143(19) -0.009(2) -0.015(2) O00G 0.054(3) 0.062(3) 0.071(3) -0.004(2) 0.009(2) -0.001(2) O00H 0.064(3) 0.072(3) 0.066(3) 0.000(2) -0.015(2) 0.040(2) O00I 0.085(4) 0.072(3) 0.055(3) 0.018(2) -0.021(2) -0.033(3) O00J 0.048(2) 0.052(3) 0.118(4) -0.004(3) -0.021(3) 0.0103(19) O00K 0.055(3) 0.061(3) 0.079(3) -0.002(2) -0.015(2) -0.010(2) F00L 0.047(2) 0.113(4) 0.107(3) -0.020(3) 0.008(2) 0.005(2) N00M 0.036(2) 0.041(2) 0.054(3) -0.001(2) 0.000(2) 0.0113(18) O00N 0.080(3) 0.055(3) 0.056(3) 0.008(2) -0.004(2) 0.005(2) O00O 0.047(2) 0.106(4) 0.052(2) -0.019(2) 0.015(2) -0.019(2) N00P 0.048(3) 0.034(2) 0.058(3) 0.007(2) -0.012(2) 0.0082(19) N00Q 0.039(2) 0.063(3) 0.047(3) -0.009(2) 0.007(2) -0.008(2) N00R 0.049(3) 0.047(3) 0.058(3) -0.009(2) -0.007(2) 0.014(2) N00S 0.075(3) 0.049(3) 0.044(3) 0.010(2) 0.018(2) 0.016(2) O00T 0.041(2) 0.149(5) 0.043(2) -0.025(3) 0.0130(18) -0.009(2) O00U 0.084(4) 0.113(4) 0.061(3) 0.004(3) 0.007(3) 0.016(3) O00V 0.086(4) 0.081(3) 0.083(3) -0.015(3) -0.003(3) 0.048(3) O00W 0.085(4) 0.088(4) 0.084(3) 0.003(3) 0.049(3) -0.021(3) N00X 0.050(3) 0.048(3) 0.084(4) 0.020(3) 0.025(3) 0.012(2) O00Y 0.105(4) 0.078(3) 0.074(3) -0.012(3) 0.016(3) -0.011(3) O00Z 0.131(5) 0.091(4) 0.077(3) 0.043(3) 0.001(3) 0.035(4) O010 0.098(4) 0.108(4) 0.095(4) 0.011(3) 0.014(3) 0.068(4) C011 0.053(4) 0.033(3) 0.075(4) 0.010(3) -0.027(3) -0.002(2) C012 0.033(3) 0.054(4) 0.093(5) -0.032(4) -0.020(3) 0.012(2) C013 0.099(6) 0.036(3) 0.057(4) 0.011(3) -0.037(4) -0.011(3) C014 0.068(4) 0.041(3) 0.040(3) 0.001(2) 0.007(3) -0.013(3) C015 0.035(3) 0.084(4) 0.050(3) -0.028(3) 0.005(3) -0.003(3) C016 0.061(4) 0.089(5) 0.049(3) -0.030(3) 0.029(3) -0.051(4) C017 0.033(3) 0.070(4) 0.054(4) -0.023(3) 0.007(2) -0.001(3) O018 0.055(3) 0.165(7) 0.138(6) 0.049(5) 0.025(3) 0.026(4) C019 0.071(4) 0.079(5) 0.045(3) -0.021(3) 0.022(3) -0.045(4) C01A 0.040(3) 0.053(3) 0.077(4) -0.025(3) -0.004(3) 0.014(2) C01B 0.067(4) 0.048(3) 0.065(4) 0.000(3) -0.020(3) 0.018(3) C01C 0.072(4) 0.061(4) 0.035(3) 0.003(3) 0.002(3) -0.025(3) C01D 0.070(4) 0.044(3) 0.060(4) 0.006(3) -0.008(3) -0.007(3) C01E 0.090(5) 0.044(3) 0.047(3) 0.004(3) -0.020(3) 0.012(3) C01F 0.033(3) 0.054(4) 0.090(5) -0.031(3) -0.016(3) 0.003(2) C01G 0.064(4) 0.064(4) 0.038(3) -0.006(3) 0.014(3) -0.017(3) O01H 0.111(5) 0.088(4) 0.110(5) 0.000(4) -0.020(4) 0.025(3) C01I 0.023(3) 0.050(3) 0.090(5) -0.015(3) 0.005(3) 0.002(2) C01J 0.071(4) 0.052(4) 0.055(4) -0.001(3) 0.003(3) -0.013(3) C01K 0.118(6) 0.038(3) 0.046(3) 0.012(3) -0.033(4) -0.019(4) C01L 0.051(4) 0.043(3) 0.081(4) 0.018(3) 0.028(3) 0.013(3) C01M 0.048(4) 0.109(6) 0.049(3) -0.023(4) 0.011(3) -0.041(4) C01N 0.062(4) 0.048(3) 0.065(4) -0.009(3) -0.014(3) 0.017(3) C01O 0.110(6) 0.046(3) 0.050(4) 0.008(3) -0.032(4) -0.020(3) C01P 0.042(4) 0.144(7) 0.053(4) -0.043(4) 0.020(3) -0.045(4) C01Q 0.064(4) 0.055(4) 0.072(4) 0.001(3) -0.013(3) 0.004(3) C01R 0.069(4) 0.057(4) 0.067(4) 0.008(3) -0.013(3) 0.026(3) C01S 0.042(3) 0.062(4) 0.067(4) -0.003(3) -0.013(3) 0.001(3) C01T 0.044(3) 0.076(4) 0.051(4) -0.014(3) 0.001(3) -0.006(3) C01U 0.056(4) 0.041(3) 0.085(5) 0.011(3) -0.015(3) -0.014(3) C01V 0.054(4) 0.059(4) 0.075(4) -0.006(3) -0.010(3) 0.004(3) C01W 0.061(4) 0.037(3) 0.095(5) 0.015(3) -0.030(4) -0.006(3) C01X 0.058(4) 0.067(4) 0.048(3) 0.001(3) 0.000(3) -0.024(3) C01Y 0.067(4) 0.071(4) 0.070(4) 0.000(3) 0.004(3) -0.020(3) C01Z 0.067(4) 0.062(4) 0.059(4) 0.013(3) -0.019(3) -0.007(3) C020 0.066(4) 0.053(4) 0.061(4) 0.006(3) -0.003(3) -0.018(3) C021 0.045(3) 0.070(4) 0.064(4) -0.007(3) 0.001(3) 0.010(3) C022 0.073(4) 0.062(4) 0.069(4) 0.001(3) -0.006(3) 0.004(3) C023 0.080(5) 0.054(4) 0.087(5) -0.027(4) -0.039(4) 0.028(3) C024 0.050(4) 0.057(4) 0.088(5) 0.001(3) 0.005(3) -0.001(3) C025 0.049(4) 0.064(4) 0.080(5) -0.001(3) 0.002(3) -0.007(3) C026 0.105(6) 0.049(4) 0.056(4) 0.017(3) -0.024(4) -0.005(4) C027 0.043(3) 0.058(4) 0.069(4) -0.007(3) 0.001(3) -0.004(3) C028 0.062(4) 0.060(4) 0.064(4) -0.002(3) -0.005(3) 0.013(3) C029 0.052(4) 0.082(5) 0.064(4) 0.003(3) -0.007(3) -0.024(3) C02A 0.080(5) 0.052(4) 0.058(4) 0.021(3) 0.000(3) -0.005(3) C02B 0.068(4) 0.078(4) 0.038(3) 0.005(3) 0.006(3) -0.030(3) C02C 0.051(4) 0.069(4) 0.061(4) -0.003(3) 0.005(3) -0.012(3) C02D 0.054(4) 0.051(4) 0.091(5) 0.008(3) 0.027(4) -0.012(3) C02E 0.055(4) 0.079(4) 0.052(4) -0.013(3) 0.007(3) -0.011(3) C02F 0.040(4) 0.090(5) 0.077(5) -0.016(4) 0.016(3) -0.023(3) C02G 0.062(4) 0.083(5) 0.067(4) -0.010(4) 0.014(3) -0.022(3) C02H 0.039(3) 0.060(4) 0.081(5) -0.016(3) 0.003(3) 0.000(3) C02I 0.069(4) 0.073(4) 0.067(4) -0.012(3) 0.000(3) -0.011(3) C02J 0.075(5) 0.072(5) 0.072(5) 0.006(4) 0.001(4) -0.025(4) C02K 0.072(5) 0.047(3) 0.069(4) 0.019(3) -0.029(4) -0.002(3) C02L 0.043(4) 0.096(5) 0.083(5) 0.035(4) 0.022(3) 0.025(3) C02M 0.121(7) 0.067(4) 0.046(4) 0.017(3) -0.039(4) -0.038(4) C02N 0.080(5) 0.047(4) 0.066(4) 0.005(3) -0.031(4) 0.003(3) O02O 0.173(7) 0.104(5) 0.194(8) 0.104(6) 0.085(7) 0.048(5) C02P 0.042(4) 0.093(5) 0.080(5) 0.043(4) 0.027(3) 0.027(3) C02Q 0.068(4) 0.050(4) 0.080(5) -0.009(3) -0.025(4) 0.008(3) C02R 0.056(4) 0.057(4) 0.068(4) 0.000(3) 0.000(3) 0.002(3) C02S 0.049(4) 0.084(5) 0.081(5) -0.022(4) -0.030(4) 0.020(3) C02T 0.081(5) 0.100(6) 0.064(4) -0.019(4) 0.002(4) -0.028(4) C02U 0.092(5) 0.050(4) 0.065(4) 0.011(3) 0.027(4) -0.001(3) C02V 0.057(4) 0.082(5) 0.079(5) -0.008(4) -0.008(4) 0.005(3) C02W 0.051(4) 0.066(4) 0.066(4) 0.001(3) 0.005(3) -0.001(3) C02X 0.068(4) 0.086(5) 0.048(4) -0.007(3) 0.009(3) -0.008(3) C02Y 0.090(5) 0.085(5) 0.067(5) -0.005(4) -0.018(4) 0.009(4) C02Z 0.147(8) 0.069(5) 0.068(5) 0.023(4) 0.049(5) 0.051(5) C030 0.068(4) 0.071(4) 0.072(4) 0.021(4) 0.015(4) 0.022(3) C031 0.055(4) 0.070(5) 0.113(6) -0.001(4) 0.008(4) 0.016(3) C032 0.105(6) 0.068(5) 0.075(5) 0.005(4) -0.012(4) -0.003(4) C033 0.054(4) 0.077(5) 0.070(4) 0.014(4) 0.010(3) 0.007(3) C034 0.066(4) 0.066(4) 0.071(4) 0.014(3) 0.015(3) 0.015(3) C035 0.061(4) 0.070(4) 0.060(4) 0.012(3) -0.001(3) -0.001(3) C036 0.077(5) 0.099(6) 0.066(5) 0.005(4) -0.001(4) -0.013(4) C037 0.050(4) 0.084(5) 0.096(6) 0.025(5) 0.012(4) 0.007(3) C038 0.082(5) 0.077(5) 0.071(5) -0.014(4) -0.005(4) 0.009(4) C039 0.088(6) 0.082(5) 0.095(6) -0.010(5) -0.013(5) 0.003(4) C03A 0.090(6) 0.090(6) 0.100(6) -0.029(5) -0.009(5) 0.034(5) C03B 0.089(6) 0.073(5) 0.095(6) -0.026(4) 0.015(5) -0.014(4) C03C 0.087(6) 0.098(7) 0.103(7) -0.012(5) -0.008(5) 0.027(5) C03D 0.080(5) 0.086(6) 0.090(6) 0.015(4) 0.023(4) 0.014(4) C03E 0.094(6) 0.102(7) 0.076(5) -0.031(5) 0.004(4) -0.019(5) C03F 0.108(7) 0.086(6) 0.092(6) -0.027(5) 0.034(5) -0.033(5) C03G 0.095(6) 0.103(7) 0.073(5) -0.001(5) 0.017(5) 0.003(5) C03H 0.110(7) 0.117(8) 0.098(7) -0.020(6) 0.022(6) -0.057(6) C03I 0.109(7) 0.095(7) 0.126(8) -0.041(6) -0.017(6) -0.014(5) C03J 0.075(5) 0.082(6) 0.114(7) 0.003(5) 0.007(5) -0.006(4) C03K 0.072(5) 0.111(7) 0.090(6) -0.008(5) 0.005(4) 0.007(4) C03L 0.102(7) 0.192(12) 0.082(6) -0.056(7) 0.025(5) -0.026(7) C03M 0.147(9) 0.104(7) 0.092(7) 0.011(5) -0.020(6) -0.031(7) C03N 0.090(6) 0.129(9) 0.089(6) 0.000(6) 0.009(5) 0.019(6) C03O 0.092(7) 0.149(10) 0.092(6) 0.017(6) 0.019(5) 0.036(6) C03P 0.090(7) 0.148(10) 0.164(11) -0.089(9) 0.035(7) -0.046(6) C03Q 0.148(9) 0.084(6) 0.086(6) -0.020(5) -0.003(6) -0.024(6) C03R 0.112(8) 0.103(7) 0.106(7) -0.027(6) 0.008(6) 0.003(6) C03S 0.098(7) 0.106(7) 0.109(7) 0.020(6) 0.016(6) -0.010(5) C03T 0.102(7) 0.129(8) 0.084(6) -0.008(6) 0.004(5) -0.010(6) C03U 0.107(9) 0.228(15) 0.090(7) -0.018(8) 0.004(6) 0.047(9) C03V 0.107(8) 0.160(11) 0.091(7) -0.027(7) 0.018(6) -0.034(7) C03W 0.104(8) 0.099(8) 0.158(11) -0.015(7) -0.007(7) 0.002(6) C03X 0.111(9) 0.230(17) 0.149(12) 0.042(11) -0.026(9) 0.005(10) C03Y 0.28(2) 0.157(13) 0.146(12) 0.009(10) -0.045(13) -0.086(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0192 0.0096 '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' F F 0.0755 0.0553 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2993 0.4410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F003 P001 F002 179.2(2) . . ? F003 P001 F006 90.5(2) . . ? F003 P001 F00B 90.0(2) . . ? F003 P001 F00L 89.9(3) . . ? F004 P001 F002 90.3(2) . . ? F004 P001 F003 88.9(2) . . ? F004 P001 F006 179.0(3) . . ? F004 P001 F00B 89.6(3) . . ? F004 P001 F00L 90.9(3) . . ? F006 P001 F002 90.3(2) . . ? F00B P001 F002 89.8(2) . . ? F00B P001 F006 91.3(3) . . ? F00L P001 F002 90.3(2) . . ? F00L P001 F006 88.2(3) . . ? F00L P001 F00B 179.5(3) . . ? C019 O005 C01G 117.3(5) . . ? C01Q O007 C01N 110.8(5) . . ? C013 O008 C01D 118.7(5) . . ? C012 O009 C01A 117.6(5) . . ? C02G O00A C02E 114.0(5) . . ? C01S O00C C02X 117.8(5) . . ? C01F O00D C021 117.2(5) . . ? C027 N00E H00E 119.5 . . ? C02R N00E H00E 119.5 . . ? C02R N00E C027 121.0(5) . . ? C01J O00F C02Z 119.9(5) . . ? C016 O00G C024 117.0(5) . . ? C01E O00H C01R 120.3(5) . . ? C01X O00I C020 120.1(5) . . ? C01U O00J C025 119.9(5) . . ? C029 O00K C031 111.7(5) . . ? C02K N00M H00M 119.5 . . ? C034 N00M H00M 119.5 . . ? C034 N00M C02K 121.1(5) . . ? C01K O00N C01Z 117.8(5) . . ? C01T O00O C01Y 118.7(5) . . ? C02C N00P H00P 118.8 . . ? C037 N00P H00P 118.8 . . ? C037 N00P C02C 122.5(5) . . ? C02H N00Q H00Q 119.8 . . ? C02W N00Q H00Q 119.8 . . ? C02W N00Q C02H 120.4(5) . . ? C02N N00R H00R 119.5 . . ? C035 N00R H00R 119.5 . . ? C035 N00R C02N 120.9(5) . . ? C02B N00S H00S 119.6 . . ? C033 N00S H00S 119.6 . . ? C033 N00S C02B 120.8(5) . . ? C036 O00U C03G 114.6(6) . . ? C02L N00X C030 121.9(6) . . ? C02U N00X C02L 117.0(6) . . ? C02U N00X C030 121.1(6) . . ? C02V O00Y C028 115.4(6) . . ? C013 C011 H011 119.4 . . ? C01U C011 H011 119.4 . . ? C01U C011 C013 121.2(6) . . ? O009 C012 C015 126.5(6) . . ? O009 C012 C027 112.8(6) . . ? C015 C012 C027 120.8(7) . . ? O008 C013 C011 125.5(5) . . ? O008 C013 C02K 114.2(7) . . ? C02K C013 C011 120.2(8) . . ? C016 C014 H014 118.9 . . ? C01J C014 H014 118.9 . . ? C01J C014 C016 122.2(6) . . ? C012 C015 H015 119.7 . . ? C01S C015 C012 120.7(6) . . ? C01S C015 H015 119.7 . . ? O00G C016 C014 125.6(5) . . ? O00G C016 C02C 116.6(6) . . ? C02C C016 C014 117.8(7) . . ? C01F C017 H017 119.6 . . ? C01T C017 H017 119.6 . . ? C01T C017 C01F 120.8(6) . . ? C03T O018 C02J 111.8(7) . . ? O005 C019 C01C 126.6(6) . . ? O005 C019 C02B 113.6(7) . . ? C01C C019 C02B 119.8(7) . . ? O009 C01A H01A 110.3 . . ? O009 C01A H01B 110.3 . . ? O009 C01A C01N 107.3(5) . . ? H01A C01A H01B 108.5 . . ? C01N C01A H01A 110.3 . . ? C01N C01A H01B 110.3 . . ? C01E C01B H01C 118.8 . . ? C01E C01B C01K 122.5(6) . . ? C01K C01B H01C 118.8 . . ? C019 C01C H01D 119.4 . . ? C01X C01C C019 121.2(6) . . ? C01X C01C H01D 119.4 . . ? O008 C01D H01E 109.5 . . ? O008 C01D H01F 109.5 . . ? O008 C01D H01G 109.5 . . ? H01E C01D H01F 109.5 . . ? H01E C01D H01G 109.5 . . ? H01F C01D H01G 109.5 . . ? O00H C01E C01B 124.0(5) . . ? O00H C01E C023 117.9(7) . . ? C01B C01E C023 118.0(7) . . ? O00D C01F C017 125.7(6) . . ? O00D C01F C02H 113.8(6) . . ? C02H C01F C017 120.5(7) . . ? O005 C01G H01H 110.4 . . ? O005 C01G H01I 110.4 . . ? O005 C01G C02E 106.9(5) . . ? H01H C01G H01I 108.6 . . ? C02E C01G H01H 110.4 . . ? C02E C01G H01I 110.4 . . ? H01Y O01H H 104.6 . . ? C01O C01I H01J 114.5 . . ? C02C C01I H01J 114.5 . . ? C02C C01I C01O 130.9(7) . . ? O00F C01J C01O 119.5(6) . . ? C014 C01J O00F 122.2(6) . . ? C014 C01J C01O 118.2(7) . . ? O00N C01K C01B 125.7(6) . . ? O00N C01K C02N 115.8(7) . . ? C02N C01K C01B 118.3(8) . . ? C02D C01L C01L 124.0(7) . 3_666 ? C02P C01L C01L 121.4(7) . 3_666 ? C02P C01L C02D 114.6(7) . . ? C01W C01M C01S 113.6(6) . . ? C01W C01M C034 120.4(7) . . ? C034 C01M C01S 125.6(7) . . ? O007 C01N C01A 108.8(5) . . ? O007 C01N H01K 109.9 . . ? O007 C01N H01L 109.9 . . ? C01A C01N H01K 109.9 . . ? C01A C01N H01L 109.9 . . ? H01K C01N H01L 108.3 . . ? C01I C01O C01J 113.3(6) . . ? C01I C01O C02R 120.9(7) . . ? C02R C01O C01J 125.7(7) . . ? C02Q C01P C01T 114.6(6) . . ? C02Q C01P C035 118.8(7) . . ? C035 C01P C01T 126.5(8) . . ? O007 C01Q H01M 109.9 . . ? O007 C01Q H01N 109.9 . . ? O007 C01Q C01V 109.1(6) . . ? H01M C01Q H01N 108.3 . . ? C01V C01Q H01M 109.9 . . ? C01V C01Q H01N 109.9 . . ? O00H C01R H01O 110.4 . . ? O00H C01R H01P 110.4 . . ? O00H C01R C028 106.6(5) . . ? H01O C01R H01P 108.6 . . ? C028 C01R H01O 110.4 . . ? C028 C01R H01P 110.4 . . ? O00C C01S C01M 120.5(6) . . ? C015 C01S O00C 120.9(6) . . ? C015 C01S C01M 118.6(6) . . ? O00O C01T C01P 119.1(6) . . ? C017 C01T O00O 122.3(6) . . ? C017 C01T C01P 118.6(7) . . ? O00J C01U C02S 119.5(6) . . ? C011 C01U O00J 121.9(5) . . ? C011 C01U C02S 118.6(7) . . ? C01Q C01V H01Q 108.5 . . ? C01Q C01V H01R 108.5 . . ? C01Q C01V C022 115.0(6) . . ? H01Q C01V H01R 107.5 . . ? C022 C01V H01Q 108.5 . . ? C022 C01V H01R 108.5 . . ? C01M C01W H01W 114.7 . . ? C027 C01W C01M 130.6(8) . . ? C027 C01W H01W 114.7 . . ? O00I C01X C02M 119.1(6) . . ? C01C C01X O00I 122.9(6) . . ? C01C C01X C02M 118.1(7) . . ? O00O C01Y H01S 109.5 . . ? O00O C01Y H01T 109.5 . . ? O00O C01Y H01U 109.5 . . ? H01S C01Y H01T 109.5 . . ? H01S C01Y H01U 109.5 . . ? H01T C01Y H01U 109.5 . . ? O00N C01Z H01V 109.9 . . ? O00N C01Z H01X 109.9 . . ? O00N C01Z C029 108.8(6) . . ? H01V C01Z H01X 108.3 . . ? C029 C01Z H01V 109.9 . . ? C029 C01Z H01X 109.9 . . ? O00I C020 H02A 110.9 . . ? O00I C020 H02B 110.9 . . ? O00I C020 C02J 104.4(5) . . ? H02A C020 H02B 108.9 . . ? C02J C020 H02A 110.9 . . ? C02J C020 H02B 110.9 . . ? O00D C021 H02C 109.5 . . ? O00D C021 H02D 109.5 . . ? O00D C021 H02E 109.5 . . ? H02C C021 H02D 109.5 . . ? H02C C021 H02E 109.5 . . ? H02D C021 H02E 109.5 . . ? C01V C022 H022 107.2 . . ? C01V C022 C032 113.0(6) . . ? C02Y C022 C01V 111.0(6) . . ? C02Y C022 H022 107.2 . . ? C02Y C022 C032 110.9(6) . . ? C032 C022 H022 107.2 . . ? C026 C023 C01E 116.4(7) . . ? C026 C023 C037 115.7(7) . . ? C037 C023 C01E 127.8(8) . . ? O00G C024 H02F 109.5 . . ? O00G C024 H02G 109.5 . . ? O00G C024 H02H 109.5 . . ? H02F C024 H02G 109.5 . . ? H02F C024 H02H 109.5 . . ? H02G C024 H02H 109.5 . . ? O00J C025 H02I 109.5 . . ? O00J C025 H02J 109.5 . . ? O00J C025 H02K 109.5 . . ? H02I C025 H02J 109.5 . . ? H02I C025 H02K 109.5 . . ? H02J C025 H02K 109.5 . . ? C023 C026 H026 117.5 . . ? C02N C026 C023 125.0(6) . . ? C02N C026 H026 117.5 . . ? C012 C027 N00E 116.0(6) . . ? C01W C027 N00E 128.1(6) . . ? C01W C027 C012 115.8(7) . . ? O00Y C028 C01R 108.1(6) . . ? O00Y C028 H02L 110.1 . . ? O00Y C028 H02M 110.1 . . ? C01R C028 H02L 110.1 . . ? C01R C028 H02M 110.1 . . ? H02L C028 H02M 108.4 . . ? O00K C029 C01Z 111.3(5) . . ? O00K C029 H029 124.3 . . ? C01Z C029 H029 124.3 . . ? C02K C02A H02N 117.3 . . ? C02K C02A C02S 125.5(6) . . ? C02S C02A H02N 117.3 . . ? C019 C02B N00S 115.1(6) . . ? C02F C02B N00S 126.6(6) . . ? C02F C02B C019 118.3(7) . . ? C016 C02C N00P 119.9(6) . . ? C01I C02C N00P 122.8(6) . . ? C01I C02C C016 117.3(7) . . ? C01L C02D H13 118.9 . . ? C02U C02D C01L 122.2(6) . . ? C02U C02D H13 118.9 . . ? O00A C02E C01G 113.6(5) . . ? O00A C02E H02O 108.8 . . ? O00A C02E H02P 108.8 . . ? C01G C02E H02O 108.8 . . ? C01G C02E H02P 108.8 . . ? H02O C02E H02P 107.7 . . ? C02B C02F H02Q 117.7 . . ? C02B C02F C02M 124.6(7) . . ? C02M C02F H02Q 117.7 . . ? O00A C02G H02R 110.1 . . ? O00A C02G H02S 110.1 . . ? O00A C02G C02I 108.1(5) . . ? H02R C02G H02S 108.4 . . ? C02I C02G H02R 110.1 . . ? C02I C02G H02S 110.1 . . ? C01F C02H N00Q 116.3(6) . . ? C02Q C02H N00Q 126.4(6) . . ? C02Q C02H C01F 117.3(7) . . ? C02G C02I H02T 108.6 . . ? C02G C02I H02U 108.6 . . ? C02G C02I C02T 114.5(7) . . ? H02T C02I H02U 107.6 . . ? C02T C02I H02T 108.6 . . ? C02T C02I H02U 108.6 . . ? O018 C02J C020 106.5(6) . . ? O018 C02J H02V 110.4 . . ? O018 C02J H02W 110.4 . . ? C020 C02J H02V 110.4 . . ? C020 C02J H02W 110.4 . . ? H02V C02J H02W 108.6 . . ? C013 C02K N00M 117.0(7) . . ? C02A C02K N00M 124.8(5) . . ? C02A C02K C013 118.1(7) . . ? N00X C02L H14 118.1 . . ? C02P C02L N00X 123.9(7) . . ? C02P C02L H14 118.1 . . ? C01X C02M C02W 125.6(8) . . ? C02F C02M C01X 117.5(7) . . ? C02F C02M C02W 116.8(7) . . ? C01K C02N N00R 115.2(7) . . ? C026 C02N N00R 125.1(5) . . ? C026 C02N C01K 119.7(8) . . ? C01L C02P H15 119.7 . . ? C02L C02P C01L 120.6(6) . . ? C02L C02P H15 119.7 . . ? C01P C02Q H02X 115.9 . . ? C02H C02Q C01P 128.1(7) . . ? C02H C02Q H02X 115.9 . . ? N00E C02R C01O 115.4(6) . . ? O00W C02R N00E 122.7(6) . . ? O00W C02R C01O 122.0(7) . . ? C01U C02S C033 128.6(8) . . ? C02A C02S C01U 116.4(6) . . ? C02A C02S C033 114.6(7) . . ? C02I C02T H02Y 107.2 . . ? C02I C02T C03L 109.8(8) . . ? C03L C02T H02Y 107.2 . . ? C03M C02T C02I 113.0(8) . . ? C03M C02T H02Y 107.2 . . ? C03M C02T C03L 112.1(8) . . ? N00X C02U C02D 121.6(6) . . ? N00X C02U H16 119.2 . . ? C02D C02U H16 119.2 . . ? O00Y C02V H02Z 109.0 . . ? O00Y C02V HA 109.0 . . ? O00Y C02V C03F 112.7(7) . . ? H02Z C02V HA 107.8 . . ? C03F C02V H02Z 109.0 . . ? C03F C02V HA 109.0 . . ? N00Q C02W C02M 113.2(6) . . ? O00T C02W N00Q 123.0(6) . . ? O00T C02W C02M 123.4(7) . . ? O00C C02X H02 109.6 . . ? O00C C02X HB 109.6 . . ? O00C C02X C036 110.2(6) . . ? H02 C02X HB 108.1 . . ? C036 C02X H02 109.6 . . ? C036 C02X HB 109.6 . . ? C022 C02Y H1 109.5 . . ? C022 C02Y HC 109.5 . . ? C022 C02Y HD 109.5 . . ? H1 C02Y HC 109.5 . . ? H1 C02Y HD 109.5 . . ? HC C02Y HD 109.5 . . ? O00F C02Z H2 109.5 . . ? O00F C02Z HE 109.5 . . ? O00F C02Z HF 109.5 . . ? H2 C02Z HE 109.5 . . ? H2 C02Z HF 109.5 . . ? HE C02Z HF 109.5 . . ? N00X C030 H17 108.9 . . ? N00X C030 HG 108.9 . . ? N00X C030 C03D 113.5(6) . . ? H17 C030 HG 107.7 . . ? C03D C030 H17 108.9 . . ? C03D C030 HG 108.9 . . ? O00K C031 H03A 109.3 . . ? O00K C031 H03B 109.3 . . ? O00K C031 C03C 111.5(7) . . ? H03A C031 H03B 108.0 . . ? C03C C031 H03A 109.3 . . ? C03C C031 H03B 109.3 . . ? C022 C032 H03C 109.5 . . ? C022 C032 H03D 109.5 . . ? C022 C032 H03E 109.5 . . ? H03C C032 H03D 109.5 . . ? H03C C032 H03E 109.5 . . ? H03D C032 H03E 109.5 . . ? N00S C033 C02S 113.5(6) . . ? O00Z C033 N00S 120.8(7) . . ? O00Z C033 C02S 125.8(7) . . ? N00M C034 C01M 116.7(6) . . ? O010 C034 N00M 122.3(7) . . ? O010 C034 C01M 120.7(7) . . ? N00R C035 C01P 112.4(7) . . ? O00V C035 N00R 122.6(7) . . ? O00V C035 C01P 124.9(7) . . ? O00U C036 C02X 116.0(7) . . ? O00U C036 H03F 108.3 . . ? O00U C036 H03G 108.3 . . ? C02X C036 H03F 108.3 . . ? C02X C036 H03G 108.3 . . ? H03F C036 H03G 107.4 . . ? N00P C037 C023 117.6(7) . . ? N00P C037 O02O 121.8(7) . . ? O02O C037 C023 120.6(8) . . ? C039 C038 H038 106.2 . . ? C039 C038 C03A 110.1(7) . . ? C039 C038 C03C 115.8(7) . . ? C03A C038 H038 106.2 . . ? C03C C038 H038 106.2 . . ? C03C C038 C03A 111.6(8) . . ? C038 C039 H03H 109.5 . . ? C038 C039 H03I 109.5 . . ? C038 C039 H03J 109.5 . . ? H03H C039 H03I 109.5 . . ? H03H C039 H03J 109.5 . . ? H03I C039 H03J 109.5 . . ? C038 C03A H03K 109.5 . . ? C038 C03A H03L 109.5 . . ? C038 C03A H03M 109.5 . . ? H03K C03A H03L 109.5 . . ? H03K C03A H03M 109.5 . . ? H03L C03A H03M 109.5 . . ? H18 C03B HH 107.8 . . ? C03E C03B H18 109.1 . . ? C03E C03B HH 109.1 . . ? C03E C03B C03Q 112.5(9) . . ? C03Q C03B H18 109.1 . . ? C03Q C03B HH 109.1 . . ? C031 C03C C038 118.6(8) . . ? C031 C03C H03N 107.7 . . ? C031 C03C H03O 107.7 . . ? C038 C03C H03N 107.7 . . ? C038 C03C H03O 107.7 . . ? H03N C03C H03O 107.1 . . ? C030 C03D H19 107.6 . . ? C030 C03D HI 107.6 . . ? H19 C03D HI 107.0 . . ? C03K C03D C030 119.0(8) . . ? C03K C03D H19 107.6 . . ? C03K C03D HI 107.6 . . ? C03B C03E H20 108.3 . . ? C03B C03E HJ 108.3 . . ? C03B C03E C03H 115.9(9) . . ? H20 C03E HJ 107.4 . . ? C03H C03E H20 108.3 . . ? C03H C03E HJ 108.3 . . ? C02V C03F H03P 106.5 . . ? C02V C03F H03Q 106.5 . . ? H03P C03F H03Q 106.5 . . ? C03P C03F C02V 123.5(8) . . ? C03P C03F H03P 106.5 . . ? C03P C03F H03Q 106.5 . . ? O00U C03G H03R 109.6 . . ? O00U C03G H03S 109.6 . . ? O00U C03G C03O 110.1(7) . . ? H03R C03G H03S 108.1 . . ? C03O C03G H03R 109.6 . . ? C03O C03G H03S 109.6 . . ? C03E C03H H21 110.3 . . ? C03E C03H HK 110.3 . . ? C03E C03H C03J 107.3(9) . . ? H21 C03H HK 108.5 . . ? C03J C03H H21 110.3 . . ? C03J C03H HK 110.3 . . ? H03T C03I H03U 109.5 . . ? H03T C03I H03V 109.5 . . ? H03U C03I H03V 109.5 . . ? C03P C03I H03T 109.5 . . ? C03P C03I H03U 109.5 . . ? C03P C03I H03V 109.5 . . ? C03H C03J H22 108.8 . . ? C03H C03J HL 108.8 . . ? H22 C03J HL 107.7 . . ? C03K C03J C03H 113.9(8) . . ? C03K C03J H22 108.8 . . ? C03K C03J HL 108.8 . . ? C03D C03K H23 108.6 . . ? C03D C03K HM 108.6 . . ? C03J C03K C03D 114.5(8) . . ? C03J C03K H23 108.6 . . ? C03J C03K HM 108.6 . . ? H23 C03K HM 107.6 . . ? C02T C03L H03W 109.5 . . ? C02T C03L H03X 109.5 . . ? C02T C03L H03Y 109.5 . . ? H03W C03L H03X 109.5 . . ? H03W C03L H03Y 109.5 . . ? H03X C03L H03Y 109.5 . . ? C02T C03M H03Z 109.5 . . ? C02T C03M HN 109.5 . . ? C02T C03M HO 109.5 . . ? H03Z C03M HN 109.5 . . ? H03Z C03M HO 109.5 . . ? HN C03M HO 109.5 . . ? C03O C03N H03 107.5 . . ? C03W C03N H03 107.5 . . ? C03W C03N C03O 111.7(9) . . ? C03X C03N H03 107.5 . . ? C03X C03N C03O 109.2(9) . . ? C03X C03N C03W 113.2(11) . . ? C03G C03O C03N 116.2(8) . . ? C03G C03O H3 108.2 . . ? C03G C03O HP 108.2 . . ? C03N C03O H3 108.2 . . ? C03N C03O HP 108.2 . . ? H3 C03O HP 107.4 . . ? C03F C03P C03I 118.9(10) . . ? C03F C03P H4 96.4 . . ? C03F C03P C03R 123.6(9) . . ? C03I C03P H4 96.3 . . ? C03R C03P C03I 113.8(9) . . ? C03R C03P H4 96.3 . . ? C03B C03Q H24 109.5 . . ? C03B C03Q HQ 109.5 . . ? C03B C03Q HR 109.5 . . ? H24 C03Q HQ 109.5 . . ? H24 C03Q HR 109.5 . . ? HQ C03Q HR 109.5 . . ? C03P C03R H5 109.5 . . ? C03P C03R HS 109.5 . . ? C03P C03R HT 109.5 . . ? H5 C03R HS 109.5 . . ? H5 C03R HT 109.5 . . ? HS C03R HT 109.5 . . ? H6 C03S HU 109.5 . . ? H6 C03S HV 109.5 . . ? HU C03S HV 109.5 . . ? C03V C03S H6 109.5 . . ? C03V C03S HU 109.5 . . ? C03V C03S HV 109.5 . . ? O018 C03T H7 110.3 . . ? O018 C03T HW 110.3 . . ? O018 C03T C03U 106.9(9) . . ? H7 C03T HW 108.6 . . ? C03U C03T H7 110.3 . . ? C03U C03T HW 110.3 . . ? C03T C03U H8 109.2 . . ? C03T C03U HX 109.2 . . ? H8 C03U HX 107.9 . . ? C03V C03U C03T 111.9(11) . . ? C03V C03U H8 109.2 . . ? C03V C03U HX 109.2 . . ? C03S C03V H9 107.6 . . ? C03S C03V C03Y 115.0(11) . . ? C03U C03V C03S 108.4(12) . . ? C03U C03V H9 107.6 . . ? C03U C03V C03Y 110.4(13) . . ? C03Y C03V H9 107.6 . . ? C03N C03W H10 109.5 . . ? C03N C03W HY 109.5 . . ? C03N C03W HZ 109.5 . . ? H10 C03W HY 109.5 . . ? H10 C03W HZ 109.5 . . ? HY C03W HZ 109.5 . . ? C03N C03X H11 109.5 . . ? C03N C03X H25 109.5 . . ? C03N C03X H26 109.5 . . ? H11 C03X H25 109.5 . . ? H11 C03X H26 109.5 . . ? H25 C03X H26 109.5 . . ? C03V C03Y H12 109.5 . . ? C03V C03Y H27 109.5 . . ? C03V C03Y H28 109.5 . . ? H12 C03Y H27 109.5 . . ? H12 C03Y H28 109.5 . . ? H27 C03Y H28 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 P001 F002 1.606(4) . ? P001 F003 1.587(4) . ? P001 F004 1.584(4) . ? P001 F006 1.592(4) . ? P001 F00B 1.591(5) . ? P001 F00L 1.597(5) . ? O005 C019 1.337(9) . ? O005 C01G 1.411(7) . ? O007 C01N 1.428(7) . ? O007 C01Q 1.433(8) . ? O008 C013 1.323(9) . ? O008 C01D 1.415(7) . ? O009 C012 1.321(9) . ? O009 C01A 1.428(7) . ? O00A C02E 1.434(8) . ? O00A C02G 1.427(8) . ? O00C C01S 1.382(8) . ? O00C C02X 1.462(8) . ? O00D C01F 1.331(9) . ? O00D C021 1.416(7) . ? N00E H00E 0.8600 . ? N00E C027 1.519(8) . ? N00E C02R 1.341(8) . ? O00F C01J 1.385(9) . ? O00F C02Z 1.474(9) . ? O00G C016 1.316(10) . ? O00G C024 1.379(8) . ? O00H C01E 1.360(9) . ? O00H C01R 1.465(7) . ? O00I C01X 1.375(9) . ? O00I C020 1.448(8) . ? O00J C01U 1.369(9) . ? O00J C025 1.435(8) . ? O00K C029 1.393(8) . ? O00K C031 1.488(9) . ? N00M H00M 0.8600 . ? N00M C02K 1.550(9) . ? N00M C034 1.313(8) . ? O00N C01K 1.337(10) . ? O00N C01Z 1.429(7) . ? O00O C01T 1.380(9) . ? O00O C01Y 1.430(9) . ? N00P H00P 0.8600 . ? N00P C02C 1.524(8) . ? N00P C037 1.252(9) . ? N00Q H00Q 0.8600 . ? N00Q C02H 1.572(9) . ? N00Q C02W 1.315(8) . ? N00R H00R 0.8600 . ? N00R C02N 1.580(10) . ? N00R C035 1.315(8) . ? N00S H00S 0.8600 . ? N00S C02B 1.550(9) . ? N00S C033 1.340(9) . ? O00T C02W 1.235(8) . ? O00U C036 1.414(9) . ? O00U C03G 1.402(10) . ? O00V C035 1.230(8) . ? O00W C02R 1.215(8) . ? N00X C02L 1.353(8) . ? N00X C02U 1.332(10) . ? N00X C030 1.458(9) . ? O00Y C028 1.410(8) . ? O00Y C02V 1.385(9) . ? O00Z C033 1.219(8) . ? O010 C034 1.242(8) . ? C011 H011 0.9300 . ? C011 C013 1.420(10) . ? C011 C01U 1.367(10) . ? C012 C015 1.403(10) . ? C012 C027 1.420(9) . ? C013 C02K 1.406(8) . ? C014 H014 0.9300 . ? C014 C016 1.452(10) . ? C014 C01J 1.361(9) . ? C015 H015 0.9300 . ? C015 C01S 1.348(9) . ? C016 C02C 1.408(9) . ? C017 H017 0.9300 . ? C017 C01F 1.407(9) . ? C017 C01T 1.358(9) . ? O018 C02J 1.382(10) . ? O018 C03T 1.378(12) . ? C019 C01C 1.397(10) . ? C019 C02B 1.432(9) . ? C01A H01A 0.9700 . ? C01A H01B 0.9700 . ? C01A C01N 1.464(10) . ? C01B H01C 0.9300 . ? C01B C01E 1.387(10) . ? C01B C01K 1.415(10) . ? C01C H01D 0.9300 . ? C01C C01X 1.363(10) . ? C01D H01E 0.9600 . ? C01D H01F 0.9600 . ? C01D H01G 0.9600 . ? C01E C023 1.440(9) . ? C01F C02H 1.406(9) . ? C01G H01H 0.9700 . ? C01G H01I 0.9700 . ? C01G C02E 1.486(10) . ? O01H H01Y 0.8500 . ? O01H H 0.8495 . ? C01I H01J 0.9300 . ? C01I C01O 1.388(10) . ? C01I C02C 1.269(9) . ? C01J C01O 1.478(10) . ? C01K C02N 1.391(9) . ? C01L C01L 1.473(14) 3_666 ? C01L C02D 1.404(9) . ? C01L C02P 1.389(10) . ? C01M C01S 1.486(10) . ? C01M C01W 1.377(10) . ? C01M C034 1.469(9) . ? C01N H01K 0.9700 . ? C01N H01L 0.9700 . ? C01O C02R 1.469(9) . ? C01P C01T 1.474(10) . ? C01P C02Q 1.394(11) . ? C01P C035 1.463(9) . ? C01Q H01M 0.9700 . ? C01Q H01N 0.9700 . ? C01Q C01V 1.499(9) . ? C01R H01O 0.9700 . ? C01R H01P 0.9700 . ? C01R C028 1.469(10) . ? C01U C02S 1.451(10) . ? C01V H01Q 0.9700 . ? C01V H01R 0.9700 . ? C01V C022 1.521(10) . ? C01W H01W 0.9300 . ? C01W C027 1.254(10) . ? C01X C02M 1.449(10) . ? C01Y H01S 0.9600 . ? C01Y H01T 0.9600 . ? C01Y H01U 0.9600 . ? C01Z H01V 0.9700 . ? C01Z H01X 0.9700 . ? C01Z C029 1.474(11) . ? C020 H02A 0.9700 . ? C020 H02B 0.9700 . ? C020 C02J 1.491(11) . ? C021 H02C 0.9600 . ? C021 H02D 0.9600 . ? C021 H02E 0.9600 . ? C022 H022 0.9800 . ? C022 C02Y 1.505(10) . ? C022 C032 1.516(10) . ? C023 C026 1.411(11) . ? C023 C037 1.440(10) . ? C024 H02F 0.9600 . ? C024 H02G 0.9600 . ? C024 H02H 0.9600 . ? C025 H02I 0.9600 . ? C025 H02J 0.9600 . ? C025 H02K 0.9600 . ? C026 H026 0.9300 . ? C026 C02N 1.325(11) . ? C028 H02L 0.9700 . ? C028 H02M 0.9700 . ? C029 H029 0.9300 . ? C02A H02N 0.9300 . ? C02A C02K 1.308(10) . ? C02A C02S 1.420(11) . ? C02B C02F 1.287(11) . ? C02D H13 0.9300 . ? C02D C02U 1.354(10) . ? C02E H02O 0.9700 . ? C02E H02P 0.9700 . ? C02F H02Q 0.9300 . ? C02F C02M 1.403(11) . ? C02G H02R 0.9700 . ? C02G H02S 0.9700 . ? C02G C02I 1.504(10) . ? C02H C02Q 1.278(10) . ? C02I H02T 0.9700 . ? C02I H02U 0.9700 . ? C02I C02T 1.513(11) . ? C02J H02V 0.9700 . ? C02J H02W 0.9700 . ? C02L H14 0.9300 . ? C02L C02P 1.340(11) . ? C02M C02W 1.479(9) . ? O02O C037 1.250(9) . ? C02P H15 0.9300 . ? C02Q H02X 0.9300 . ? C02S C033 1.456(10) . ? C02T H02Y 0.9800 . ? C02T C03L 1.526(12) . ? C02T C03M 1.510(14) . ? C02U H16 0.9300 . ? C02V H02Z 0.9700 . ? C02V HA 0.9700 . ? C02V C03F 1.487(11) . ? C02X H02 0.9700 . ? C02X HB 0.9700 . ? C02X C036 1.474(11) . ? C02Y H1 0.9600 . ? C02Y HC 0.9600 . ? C02Y HD 0.9600 . ? C02Z H2 0.9600 . ? C02Z HE 0.9600 . ? C02Z HF 0.9600 . ? C030 H17 0.9700 . ? C030 HG 0.9700 . ? C030 C03D 1.550(11) . ? C031 H03A 0.9700 . ? C031 H03B 0.9700 . ? C031 C03C 1.481(12) . ? C032 H03C 0.9600 . ? C032 H03D 0.9600 . ? C032 H03E 0.9600 . ? C036 H03F 0.9700 . ? C036 H03G 0.9700 . ? C038 H038 0.9800 . ? C038 C039 1.511(11) . ? C038 C03A 1.493(10) . ? C038 C03C 1.507(13) . ? C039 H03H 0.9600 . ? C039 H03I 0.9600 . ? C039 H03J 0.9600 . ? C03A H03K 0.9600 . ? C03A H03L 0.9600 . ? C03A H03M 0.9600 . ? C03B H18 0.9700 . ? C03B HH 0.9700 . ? C03B C03E 1.480(12) . ? C03B C03Q 1.495(13) . ? C03C H03N 0.9700 . ? C03C H03O 0.9700 . ? C03D H19 0.9700 . ? C03D HI 0.9700 . ? C03D C03K 1.480(12) . ? C03E H20 0.9700 . ? C03E HJ 0.9700 . ? C03E C03H 1.521(14) . ? C03F H03P 0.9700 . ? C03F H03Q 0.9700 . ? C03F C03P 1.384(13) . ? C03G H03R 0.9700 . ? C03G H03S 0.9700 . ? C03G C03O 1.441(13) . ? C03H H21 0.9700 . ? C03H HK 0.9700 . ? C03H C03J 1.534(13) . ? C03I H03T 0.9600 . ? C03I H03U 0.9600 . ? C03I H03V 0.9600 . ? C03I C03P 1.485(12) . ? C03J H22 0.9700 . ? C03J HL 0.9700 . ? C03J C03K 1.489(13) . ? C03K H23 0.9700 . ? C03K HM 0.9700 . ? C03L H03W 0.9600 . ? C03L H03X 0.9600 . ? C03L H03Y 0.9600 . ? C03M H03Z 0.9600 . ? C03M HN 0.9600 . ? C03M HO 0.9600 . ? C03N H03 0.9800 . ? C03N C03O 1.546(14) . ? C03N C03W 1.482(15) . ? C03N C03X 1.481(15) . ? C03O H3 0.9700 . ? C03O HP 0.9700 . ? C03P H4 0.9800 . ? C03P C03R 1.439(14) . ? C03Q H24 0.9600 . ? C03Q HQ 0.9600 . ? C03Q HR 0.9600 . ? C03R H5 0.9600 . ? C03R HS 0.9600 . ? C03R HT 0.9600 . ? C03S H6 0.9600 . ? C03S HU 0.9600 . ? C03S HV 0.9600 . ? C03S C03V 1.449(14) . ? C03T H7 0.9700 . ? C03T HW 0.9700 . ? C03T C03U 1.633(16) . ? C03U H8 0.9700 . ? C03U HX 0.9700 . ? C03U C03V 1.392(16) . ? C03V H9 0.9800 . ? C03V C03Y 1.509(18) . ? C03W H10 0.9600 . ? C03W HY 0.9600 . ? C03W HZ 0.9600 . ? C03X H11 0.9600 . ? C03X H25 0.9600 . ? C03X H26 0.9600 . ? C03Y H12 0.9600 . ? C03Y H27 0.9600 . ? C03Y H28 0.9600 . ? 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 O005 C019 C01C C01X 178.0(6) . . . . ? O005 C019 C02B N00S -6.8(7) . . . . ? O005 C019 C02B C02F 175.0(6) . . . . ? O005 C01G C02E O00A -57.6(7) . . . . ? O007 C01Q C01V C022 -178.7(5) . . . . ? O008 C013 C02K N00M -0.7(8) . . . . ? O008 C013 C02K C02A 176.9(6) . . . . ? O009 C012 C015 C01S -178.8(5) . . . . ? O009 C012 C027 N00E 3.8(7) . . . . ? O009 C012 C027 C01W -179.8(5) . . . . ? O009 C01A C01N O007 -69.4(6) . . . . ? O00A C02G C02I C02T -59.1(8) . . . . ? O00C C02X C036 O00U -68.9(8) . . . . ? O00D C01F C02H N00Q -1.8(7) . . . . ? O00D C01F C02H C02Q -179.0(6) . . . . ? O00F C01J C01O C01I 179.1(5) . . . . ? O00F C01J C01O C02R 2.5(9) . . . . ? O00G C016 C02C N00P 0.8(8) . . . . ? O00G C016 C02C C01I -178.2(6) . . . . ? O00H C01E C023 C026 -179.4(5) . . . . ? O00H C01E C023 C037 -1.2(10) . . . . ? O00H C01R C028 O00Y 73.8(7) . . . . ? O00I C01X C02M C02F 177.2(5) . . . . ? O00I C01X C02M C02W -6.4(9) . . . . ? O00I C020 C02J O018 176.7(6) . . . . ? O00J C01U C02S C02A 178.0(6) . . . . ? O00J C01U C02S C033 -9.6(11) . . . . ? O00K C031 C03C C038 62.7(10) . . . . ? O00N C01K C02N N00R 1.6(8) . . . . ? O00N C01K C02N C026 -176.2(6) . . . . ? O00N C01Z C029 O00K 76.3(7) . . . . ? N00Q C02H C02Q C01P -176.7(6) . . . . ? N00S C02B C02F C02M -169.1(6) . . . . ? O00U C03G C03O C03N -167.0(9) . . . . ? N00X C02L C02P C01L -0.5(12) . . . . ? N00X C030 C03D C03K -80.4(9) . . . . ? O00Y C02V C03F C03P 178.4(11) . . . . ? C011 C013 C02K N00M -178.1(5) . . . . ? C011 C013 C02K C02A -0.4(9) . . . . ? C011 C01U C02S C02A -2.3(9) . . . . ? C011 C01U C02S C033 170.1(7) . . . . ? C012 O009 C01A C01N 177.0(5) . . . . ? C012 C015 C01S O00C 179.2(5) . . . . ? C012 C015 C01S C01M -1.2(8) . . . . ? C013 C011 C01U O00J -179.1(5) . . . . ? C013 C011 C01U C02S 1.3(9) . . . . ? C014 C016 C02C N00P -178.9(5) . . . . ? C014 C016 C02C C01I 2.0(8) . . . . ? C014 C01J C01O C01I -1.8(8) . . . . ? C014 C01J C01O C02R -178.4(6) . . . . ? C015 C012 C027 N00E -175.5(5) . . . . ? C015 C012 C027 C01W 0.9(8) . . . . ? C016 C014 C01J O00F 178.3(5) . . . . ? C016 C014 C01J C01O -0.8(8) . . . . ? C017 C01F C02H N00Q 177.9(5) . . . . ? C017 C01F C02H C02Q 0.7(8) . . . . ? O018 C03T C03U C03V -179.6(10) . . . . ? C019 O005 C01G C02E 172.6(5) . . . . ? C019 C01C C01X O00I -175.2(5) . . . . ? C019 C01C C01X C02M 4.6(8) . . . . ? C019 C02B C02F C02M 8.9(10) . . . . ? C01A O009 C012 C015 -1.6(8) . . . . ? C01A O009 C012 C027 179.1(5) . . . . ? C01B C01E C023 C026 1.2(9) . . . . ? C01B C01E C023 C037 179.4(7) . . . . ? C01B C01K C02N N00R 178.5(5) . . . . ? C01B C01K C02N C026 0.7(9) . . . . ? C01C C019 C02B N00S 171.7(5) . . . . ? C01C C019 C02B C02F -6.5(9) . . . . ? C01C C01X C02M C02F -2.6(8) . . . . ? C01C C01X C02M C02W 173.8(6) . . . . ? C01D O008 C013 C011 2.9(8) . . . . ? C01D O008 C013 C02K -174.2(5) . . . . ? C01E O00H C01R C028 -157.4(6) . . . . ? C01E C01B C01K O00N 177.5(6) . . . . ? C01E C01B C01K C02N 0.9(9) . . . . ? C01E C023 C026 C02N 0.3(10) . . . . ? C01E C023 C037 N00P 10.1(12) . . . . ? C01E C023 C037 O02O -173.3(9) . . . . ? C01F C017 C01T O00O 177.4(5) . . . . ? C01F C017 C01T C01P -1.0(8) . . . . ? C01F C02H C02Q C01P 0.1(10) . . . . ? C01G O005 C019 C01C 15.0(8) . . . . ? C01G O005 C019 C02B -166.6(5) . . . . ? C01I C01O C02R N00E 176.0(5) . . . . ? C01I C01O C02R O00W -2.8(10) . . . . ? C01J C014 C016 O00G -178.9(6) . . . . ? C01J C014 C016 C02C 0.8(8) . . . . ? C01J C01O C02R N00E -7.7(9) . . . . ? C01J C01O C02R O00W 173.5(6) . . . . ? C01K O00N C01Z C029 177.1(5) . . . . ? C01K C01B C01E O00H 178.8(6) . . . . ? C01K C01B C01E C023 -1.9(9) . . . . ? C01L C01L C02D C02U -179.7(7) 3_666 . . . ? C01L C01L C02P C02L -178.8(7) 3_666 . . . ? C01L C02D C02U N00X -2.6(10) . . . . ? C01M C01W C027 N00E 174.3(6) . . . . ? C01M C01W C027 C012 -1.6(10) . . . . ? C01N O007 C01Q C01V -175.8(5) . . . . ? C01O C01I C02C N00P 175.4(6) . . . . ? C01O C01I C02C C016 -5.6(10) . . . . ? C01Q O007 C01N C01A -176.7(5) . . . . ? C01Q C01V C022 C02Y 178.2(6) . . . . ? C01Q C01V C022 C032 -56.5(8) . . . . ? C01R O00H C01E C01B -12.8(9) . . . . ? C01R O00H C01E C023 167.9(6) . . . . ? C01S O00C C02X C036 -177.4(6) . . . . ? C01S C01M C01W C027 0.8(9) . . . . ? C01S C01M C034 N00M 5.9(10) . . . . ? C01S C01M C034 O010 -168.8(7) . . . . ? C01T C017 C01F O00D 179.4(5) . . . . ? C01T C017 C01F C02H -0.2(8) . . . . ? C01T C01P C02Q C02H -1.3(10) . . . . ? C01T C01P C035 N00R 10.3(9) . . . . ? C01T C01P C035 O00V -172.5(6) . . . . ? C01U C011 C013 O008 -176.9(6) . . . . ? C01U C011 C013 C02K 0.1(9) . . . . ? C01U C02S C033 N00S 17.0(11) . . . . ? C01U C02S C033 O00Z -164.7(8) . . . . ? C01W C01M C01S O00C -179.8(5) . . . . ? C01W C01M C01S C015 0.6(8) . . . . ? C01W C01M C034 N00M 178.3(6) . . . . ? C01W C01M C034 O010 3.6(11) . . . . ? C01X O00I C020 C02J 173.2(5) . . . . ? C01X C02M C02W N00Q 29.3(9) . . . . ? C01X C02M C02W O00T -157.4(6) . . . . ? C01Y O00O C01T C017 8.9(8) . . . . ? C01Y O00O C01T C01P -172.7(5) . . . . ? C01Z O00N C01K C01B 17.1(9) . . . . ? C01Z O00N C01K C02N -166.3(5) . . . . ? C020 O00I C01X C01C -0.7(8) . . . . ? C020 O00I C01X C02M 179.5(5) . . . . ? C021 O00D C01F C017 2.2(8) . . . . ? C021 O00D C01F C02H -178.1(5) . . . . ? C023 C026 C02N N00R -178.9(6) . . . . ? C023 C026 C02N C01K -1.3(10) . . . . ? C024 O00G C016 C014 -1.9(8) . . . . ? C024 O00G C016 C02C 178.4(5) . . . . ? C025 O00J C01U C011 -1.9(9) . . . . ? C025 O00J C01U C02S 177.8(6) . . . . ? C026 C023 C037 N00P -171.7(7) . . . . ? C026 C023 C037 O02O 4.9(13) . . . . ? C027 N00E C02R O00W 3.4(9) . . . . ? C027 N00E C02R C01O -175.4(5) . . . . ? C027 C012 C015 C01S 0.4(8) . . . . ? C028 O00Y C02V C03F 179.3(7) . . . . ? C029 O00K C031 C03C -168.3(7) . . . . ? C02A C02S C033 N00S -170.5(6) . . . . ? C02A C02S C033 O00Z 7.8(11) . . . . ? C02B N00S C033 O00Z -3.5(11) . . . . ? C02B N00S C033 C02S 175.0(6) . . . . ? C02B C019 C01C C01X -0.2(8) . . . . ? C02B C02F C02M C01X -4.4(10) . . . . ? C02B C02F C02M C02W 178.8(6) . . . . ? C02C N00P C037 C023 176.0(6) . . . . ? C02C N00P C037 O02O -0.6(13) . . . . ? C02C C01I C01O C01J 5.5(10) . . . . ? C02C C01I C01O C02R -177.8(6) . . . . ? C02D C01L C02P C02L 2.4(10) . . . . ? C02E O00A C02G C02I 175.7(6) . . . . ? C02F C02M C02W N00Q -154.3(6) . . . . ? C02F C02M C02W O00T 19.1(10) . . . . ? C02G O00A C02E C01G -63.6(8) . . . . ? C02G C02I C02T C03L 173.6(7) . . . . ? C02G C02I C02T C03M -60.4(9) . . . . ? C02H N00Q C02W O00T -6.8(9) . . . . ? C02H N00Q C02W C02M 166.6(5) . . . . ? C02J O018 C03T C03U 170.1(8) . . . . ? C02K N00M C034 O010 5.6(11) . . . . ? C02K N00M C034 C01M -169.0(5) . . . . ? C02K C02A C02S C01U 2.1(10) . . . . ? C02K C02A C02S C033 -171.3(7) . . . . ? C02L N00X C02U C02D 4.4(9) . . . . ? C02L N00X C030 C03D -101.5(8) . . . . ? C02N N00R C035 O00V -6.2(10) . . . . ? C02N N00R C035 C01P 171.1(5) . . . . ? C02P C01L C02D C02U -0.9(10) . . . . ? C02Q C01P C01T O00O -176.7(5) . . . . ? C02Q C01P C01T C017 1.7(8) . . . . ? C02Q C01P C035 N00R -170.2(6) . . . . ? C02Q C01P C035 O00V 7.0(10) . . . . ? C02R N00E C027 C012 166.3(5) . . . . ? C02R N00E C027 C01W -9.6(9) . . . . ? C02S C02A C02K N00M 176.7(6) . . . . ? C02S C02A C02K C013 -0.8(11) . . . . ? C02U N00X C02L C02P -2.9(10) . . . . ? C02U N00X C030 C03D 78.8(8) . . . . ? C02V O00Y C028 C01R -173.7(6) . . . . ? C02V C03F C03P C03I -178.0(11) . . . . ? C02V C03F C03P C03R 25(2) . . . . ? C02W N00Q C02H C01F 166.1(5) . . . . ? C02W N00Q C02H C02Q -17.0(9) . . . . ? C02X O00C C01S C015 -29.5(8) . . . . ? C02X O00C C01S C01M 150.9(5) . . . . ? C02Z O00F C01J C014 2.4(9) . . . . ? C02Z O00F C01J C01O -178.6(6) . . . . ? C030 N00X C02L C02P 177.4(7) . . . . ? C030 N00X C02U C02D -175.9(6) . . . . ? C030 C03D C03K C03J -66.5(11) . . . . ? C031 O00K C029 C01Z 172.5(6) . . . . ? C033 N00S C02B C019 -176.5(6) . . . . ? C033 N00S C02B C02F 1.5(10) . . . . ? C034 N00M C02K C013 -172.7(6) . . . . ? C034 N00M C02K C02A 9.8(10) . . . . ? C034 C01M C01S O00C -6.9(9) . . . . ? C034 C01M C01S C015 173.5(6) . . . . ? C034 C01M C01W C027 -172.4(7) . . . . ? C035 N00R C02N C01K 167.0(6) . . . . ? C035 N00R C02N C026 -15.4(9) . . . . ? C035 C01P C01T O00O 2.8(9) . . . . ? C035 C01P C01T C017 -178.8(6) . . . . ? C035 C01P C02Q C02H 179.1(7) . . . . ? C036 O00U C03G C03O -170.3(8) . . . . ? C037 N00P C02C C016 166.5(7) . . . . ? C037 N00P C02C C01I -14.5(10) . . . . ? C037 C023 C026 C02N -178.1(7) . . . . ? C039 C038 C03C C031 41.5(11) . . . . ? C03A C038 C03C C031 168.6(7) . . . . ? C03B C03E C03H C03J -179.6(7) . . . . ? C03E C03H C03J C03K -178.0(7) . . . . ? C03G O00U C036 C02X -66.6(10) . . . . ? C03H C03J C03K C03D -171.9(8) . . . . ? C03Q C03B C03E C03H -178.8(7) . . . . ? C03T O018 C02J C020 -172.1(7) . . . . ? C03T C03U C03V C03S 175.5(10) . . . . ? C03T C03U C03V C03Y -57.7(14) . . . . ? C03W C03N C03O C03G 71.2(13) . . . . ? C03X C03N C03O C03G -162.8(11) . . . . ?