#------------------------------------------------------------------------------ #$Date: 2020-07-06 04:53:51 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253799 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126526.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_7126526 loop_ _publ_author_name 'Cui, Yunshu' 'Xiang, Libo' 'Wang, Junyi' 'Li, Chunlei' 'Hao, Wei' 'Ye, Qing' _publ_section_title ; Storage and release of two electrons from an electron-rich carbon-carbon bond: boron mediated reversible coupling of DMAP and 9-azajulolidine. ; _journal_issue 50 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 6794 _journal_page_last 6797 _journal_paper_doi 10.1039/d0cc01575j _journal_volume 56 _journal_year 2020 _chemical_formula_moiety 'C94 H108 B2 N8' _chemical_formula_sum 'C94 H108 B2 N8' _chemical_formula_weight 1371.51 _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 2019-12-27 _audit_creation_method ; Olex2 1.3 (compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938) ; _audit_update_record ; 2020-02-27 deposited with the CCDC. 2020-05-12 downloaded from the CCDC. ; _cell_angle_alpha 78.233(3) _cell_angle_beta 71.810(3) _cell_angle_gamma 85.539(3) _cell_formula_units_Z 4 _cell_length_a 16.5767(16) _cell_length_b 22.881(2) _cell_length_c 24.197(2) _cell_measurement_reflns_used 9762 _cell_measurement_temperature 100.03 _cell_measurement_theta_max 24.56 _cell_measurement_theta_min 2.24 _cell_volume 8534.9(13) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL n/a (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.03 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1021 _diffrn_reflns_av_unetI/netI 0.0597 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 229399 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 24.823 _diffrn_reflns_theta_max 24.823 _diffrn_reflns_theta_min 2.216 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_T_max 0.7451 _exptl_absorpt_correction_T_min 0.6753 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0874 before and 0.0722 after correction. The Ratio of minimum to maximum transmission is 0.9063. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear violet' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.067 _exptl_crystal_description block _exptl_crystal_F_000 3200 _exptl_crystal_size_max 0.257 _exptl_crystal_size_mid 0.182 _exptl_crystal_size_min 0.182 _refine_diff_density_max 0.333 _refine_diff_density_min -0.233 _refine_diff_density_rms 0.042 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1905 _refine_ls_number_reflns 29305 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0974 _refine_ls_R_factor_gt 0.0564 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+1.5556P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1399 _refine_ls_wR_factor_ref 0.1599 _reflns_Friedel_coverage 0.000 _reflns_number_gt 18437 _reflns_number_total 29305 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc01575j2.cif _cod_data_source_block 4 _cod_depositor_comments 'Adding full bibliography for 7126523--7126527.cif.' _cod_original_cell_volume 8535.0(14) _cod_database_code 7126526 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.988 _shelx_estimated_absorpt_t_min 0.983 _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 Ternary CH refined with riding coordinates: C19A(H19A), C19B(H19B), C22A(H22A), C22B(H22B), C31A(H31A), C31B(H31B), C34A(H34A), C34B(H34B), C47A(H47A), C48A(H48A), C47B(H47B), C48B(H48B), C65A(H65A), C65B(H65B), C68A(H68A), C68B(H68B), C77A(H77A), C77B(H77B), C80A(H80A), C80B(H80B) 2.b Secondary CH2 refined with riding coordinates: C39A(H39A,H39B), C40A(H40A,H40B), C39B(H39C,H39D), C41A(H41A,H41B), C40B(H40C, H40D), C42A(H42A,H42B), C41B(H41C,H41D), C43A(H43A,H43B), C42B(H42C,H42D), C44A(H44A,H44B), C43B(H43C,H43D), C44B(H44C,H44D), C50A(H50A,H50B), C51A(H51A, H51B), C50B(H50C,H50D), C52A(H52A,H52B), C51B(H51C,H51D), C53A(H53A,H53B), C52B(H52C,H52D), C54A(H54A,H54B), C53B(H53C,H53D), C55A(H55A,H55B), C54B(H54C, H54D), C55B(H55C,H55D) 2.c Aromatic/amide H refined with riding coordinates: C1A(H1A), C1B(H1B), C2A(H2A), C2B(H2B), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B), C10A(H10A), C10B(H10B), C15A(H15A), C16A(H16A), C15B(H15B), C17A(H17A), C16B(H16B), C17B(H17B), C27A(H27A), C28A(H28A), C27B(H27B), C29A(H29A), C28B(H28B), C29B(H29B), C37A(H37A), C37B(H37B), C58A(H58A), C58B(H58B), C61A(H61A), C62A(H62A), C61B(H61B), C63A(H63A), C62B(H62B), C63B(H63B), C73A(H73A), C74A(H74A), C73B(H73B), C75A(H75A), C74B(H74B), C75B(H75B), C86B(H86B), C88A(H88A), C87B(H87B), C89A(H89A), C88B(H88B), C90A(H90A), C92A(H92A), C93A(H93A), C92B(H92B), C94A(H94A), C94B(H94B), C93B(H93B) 2.d Idealised Me refined as rotating group: C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C20B(H20D,H20E,H20F), C21B(H21D, H21E,H21F), C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C32B(H32D, H32E,H32F), C33B(H33D,H33E,H33F), C35A(H35A,H35B,H35C), C36A(H36A,H36B,H36C), C35B(H35D,H35E,H35F), C36B(H36D,H36E,H36F), C66A(H66A,H66B,H66C), C67A(H67A, H67B,H67C), C66B(H66D,H66E,H66F), C67B(H67D,H67E,H67F), C69A(H69A,H69B,H69C), C70A(H70A,H70B,H70C), C69B(H69D,H69E,H69F), C70B(H70D,H70E,H70F), C78A(H78A, H78B,H78C), C79A(H79A,H79B,H79C), C78B(H78D,H78E,H78F), C79B(H79D,H79E,H79F), C81A(H81A,H81B,H81C), C82A(H82A,H82B,H82C), C81B(H81D,H81E,H81F), C82B(H82D, H82E,H82F) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 1_a.res in P-1 1.res created by SHELXL-2016/6 at 19:37:16 on 27-Dec-2019 REM Old TITL 1 in P-1 REM SHELXT solution in P-1 REM R1 0.196, Rweak 0.015, Alpha 0.053, Orientation as input REM Formula found by SHELXT: C207 N16 CELL 0.71073 16.5767 22.8811 24.1972 78.233 71.81 85.539 ZERR 4 0.0016 0.0022 0.0022 0.003 0.003 0.003 LATT 1 SFAC C H B N UNIT 406 500 8 32 L.S. 99 PLAN 52 SIZE 0.257 0.182 0.182 TEMP -173.12 CONF BOND $H list 4 MORE -1 ABIN fmap 2 acta REM REM REM WGHT 0.075500 1.555600 FVAR 0.23304 C1A 1 -0.078353 0.561331 0.994583 11.00000 0.04401 0.03662 = 0.05415 -0.00639 -0.00647 -0.00029 AFIX 43 H1A 2 -0.074522 0.529121 1.025438 11.00000 -1.20000 AFIX 0 N1A 4 0.025042 0.794353 0.832303 11.00000 0.03204 0.03299 = 0.03405 -0.00978 -0.01141 0.00136 B1A 3 0.102094 0.791862 0.850348 11.00000 0.03052 0.03337 = 0.03434 -0.01731 -0.00721 0.00234 B2B 3 0.451666 0.302976 0.737754 11.00000 0.02676 0.02647 = 0.03130 -0.00969 -0.00985 0.00434 B1B 3 0.819841 0.296481 0.651132 11.00000 0.03018 0.03419 = 0.03403 -0.01022 -0.01226 -0.00533 C1B 1 1.128831 0.198567 0.478533 11.00000 0.04823 0.05349 = 0.05958 -0.02777 0.00461 -0.00470 AFIX 43 H1B 2 1.168787 0.210131 0.440517 11.00000 -1.20000 AFIX 0 N1B 4 0.887167 0.303426 0.594621 11.00000 0.03382 0.03092 = 0.03410 -0.01220 -0.00561 -0.00265 C2A 1 -0.146121 0.564184 0.973187 11.00000 0.04466 0.03610 = 0.05701 -0.01194 -0.00399 -0.00797 AFIX 43 H2A 2 -0.186958 0.533403 0.988130 11.00000 -1.20000 AFIX 0 N2A 4 0.100870 0.734473 0.889911 11.00000 0.02759 0.03216 = 0.03854 -0.01069 -0.00979 -0.00299 B2A 3 0.467407 0.800851 0.737304 11.00000 0.02945 0.02503 = 0.03253 -0.00998 -0.00870 -0.00407 C2B 1 1.136312 0.143711 0.510160 11.00000 0.03751 0.05677 = 0.06434 -0.03182 -0.00459 0.00386 AFIX 43 H2B 2 1.181041 0.117619 0.494143 11.00000 -1.20000 AFIX 0 N2B 4 0.829189 0.235812 0.681994 11.00000 0.03284 0.03269 = 0.03122 -0.01140 -0.00913 -0.00051 C3A 1 -0.155663 0.612916 0.928779 11.00000 0.03159 0.04602 = 0.05169 -0.02073 -0.00533 -0.00563 N3A 4 0.164240 0.837651 0.835022 11.00000 0.02752 0.02676 = 0.04005 -0.01180 -0.01033 0.00274 C3B 1 1.077617 0.124488 0.567500 11.00000 0.04111 0.04146 = 0.06634 -0.02737 -0.02122 0.00101 N3B 4 0.758044 0.340703 0.673358 11.00000 0.03123 0.02894 = 0.03042 -0.00812 -0.00723 -0.00269 C4A 1 -0.223477 0.624298 0.903128 11.00000 0.04197 0.05655 = 0.05234 -0.01968 -0.01077 -0.01319 AFIX 43 H4A 2 -0.267020 0.595773 0.913660 11.00000 -1.20000 AFIX 0 N4A 4 0.247692 0.928484 0.939989 11.00000 0.04516 0.04545 = 0.04235 -0.02422 -0.01105 -0.00162 C4B 1 1.077882 0.069977 0.607497 11.00000 0.04229 0.04860 = 0.07045 -0.03141 -0.02160 0.00833 AFIX 43 H4B 2 1.119139 0.040065 0.595711 11.00000 -1.20000 AFIX 0 N4B 4 0.710003 0.421099 0.820300 11.00000 0.04313 0.05154 = 0.04604 -0.02295 -0.01658 0.00061 C5A 1 -0.226286 0.675654 0.863720 11.00000 0.03350 0.07440 = 0.04618 -0.01625 -0.01251 -0.01201 AFIX 43 H5A 2 -0.272660 0.682091 0.847892 11.00000 -1.20000 AFIX 0 N5A 4 0.325487 1.010149 0.707121 11.00000 0.04551 0.02983 = 0.05077 -0.01208 -0.01269 0.00415 C5B 1 1.020566 0.059532 0.662232 11.00000 0.05015 0.03616 = 0.07278 -0.01386 -0.03320 0.00273 AFIX 43 H5B 2 1.024032 0.022932 0.688313 11.00000 -1.20000 AFIX 0 N5B 4 0.570520 0.517150 0.655456 11.00000 0.04969 0.02843 = 0.06476 -0.00383 -0.02287 -0.00431 C6A 1 -0.162536 0.720401 0.845047 11.00000 0.03836 0.05265 = 0.04515 -0.01540 -0.01356 -0.00390 AFIX 43 H6A 2 -0.167095 0.756157 0.818152 11.00000 -1.20000 AFIX 0 N6A 4 0.404863 0.839478 0.768945 11.00000 0.02500 0.02829 = 0.03685 -0.01274 -0.00885 -0.00152 C7A 1 -0.094898 0.710328 0.866940 11.00000 0.03025 0.04157 = 0.04008 -0.01783 -0.00954 -0.00054 N7A 4 0.542811 0.775490 0.752284 11.00000 0.02824 0.03043 = 0.03262 -0.01269 -0.00816 -0.00006 C6B 1 0.954395 0.102150 0.682260 11.00000 0.04349 0.04053 = 0.05813 -0.01884 -0.02247 0.00014 AFIX 43 H6B 2 0.914717 0.093902 0.720801 11.00000 -1.20000 AFIX 0 N6B 4 0.516660 0.340487 0.738887 11.00000 0.02820 0.02934 = 0.02806 -0.01168 -0.00611 -0.00132 C8A 1 -0.093078 0.656391 0.908385 11.00000 0.03760 0.03580 = 0.04508 -0.01693 -0.01011 -0.00161 N8A 4 0.471221 0.782382 0.682294 11.00000 0.02855 0.02975 = 0.03335 -0.01126 -0.01122 0.00266 C7B 1 0.950336 0.154450 0.644492 11.00000 0.04002 0.03232 = 0.04671 -0.01484 -0.01993 -0.00313 N7B 4 0.384970 0.272306 0.788494 11.00000 0.02852 0.02965 = 0.02914 -0.01012 -0.00583 0.00068 C9A 1 -0.020088 0.651922 0.928369 11.00000 0.03554 0.03579 = 0.04200 -0.01273 -0.00967 -0.00166 C8B 1 1.013510 0.165368 0.587942 11.00000 0.03476 0.04017 = 0.05076 -0.02317 -0.01294 -0.00097 N8B 4 0.437314 0.289791 0.685325 11.00000 0.03190 0.02826 = 0.02749 -0.00873 -0.00939 -0.00288 C10A 1 -0.013408 0.604796 0.972351 11.00000 0.03979 0.03778 = 0.04872 -0.00890 -0.00922 -0.00061 AFIX 43 H10A 2 0.033503 0.601371 0.987519 11.00000 -1.20000 AFIX 0 C9B 1 1.005628 0.222762 0.554989 11.00000 0.03845 0.03546 = 0.05066 -0.02308 -0.00959 -0.00262 C11A 1 0.026759 0.706171 0.894471 11.00000 0.02932 0.03304 = 0.04174 -0.01307 -0.00921 -0.00242 C10B 1 1.063408 0.239723 0.499952 11.00000 0.04414 0.04453 = 0.05524 -0.02248 -0.00006 -0.00485 AFIX 43 H10B 2 1.059670 0.278110 0.476757 11.00000 -1.20000 AFIX 0 C12A 1 -0.017160 0.740550 0.860997 11.00000 0.03007 0.03261 = 0.03826 -0.01245 -0.00763 -0.00123 C11B 1 0.931381 0.249182 0.593953 11.00000 0.03483 0.03101 = 0.04056 -0.01465 -0.00896 -0.00416 C13A 1 -0.019050 0.843661 0.806295 11.00000 0.02736 0.03447 = 0.04340 -0.01096 -0.01291 -0.00136 C12B 1 0.898678 0.209707 0.644730 11.00000 0.03404 0.03352 = 0.03879 -0.01713 -0.01245 -0.00018 C14A 1 -0.005559 0.855927 0.745013 11.00000 0.03341 0.03512 = 0.04883 -0.00808 -0.01777 -0.00353 C13B 1 0.926981 0.353648 0.550161 11.00000 0.03411 0.03240 = 0.03637 -0.01294 -0.00193 -0.00123 C15A 1 -0.050738 0.903950 0.722163 11.00000 0.04058 0.04711 = 0.06035 -0.00102 -0.02357 -0.00510 AFIX 43 H15A 2 -0.042758 0.913362 0.680732 11.00000 -1.20000 AFIX 0 C14B 1 0.995962 0.380191 0.558112 11.00000 0.03553 0.03133 = 0.04121 -0.01382 -0.00409 0.00070 C16A 1 -0.106973 0.938046 0.758968 11.00000 0.03822 0.03681 = 0.08418 -0.00606 -0.02636 0.00308 AFIX 43 H16A 2 -0.137340 0.970379 0.742709 11.00000 -1.20000 AFIX 0 C15B 1 1.040095 0.423892 0.511479 11.00000 0.03531 0.03234 = 0.05364 -0.01479 -0.00251 -0.00307 AFIX 43 H15B 2 1.087278 0.442365 0.514857 11.00000 -1.20000 AFIX 0 C17A 1 -0.118731 0.925187 0.818549 11.00000 0.03677 0.04308 = 0.07519 -0.02289 -0.01834 0.00349 AFIX 43 H17A 2 -0.157155 0.949132 0.843161 11.00000 -1.20000 AFIX 0 C16B 1 1.016644 0.440708 0.460807 11.00000 0.04856 0.03712 = 0.04067 -0.00696 0.00209 -0.00214 AFIX 43 H16B 2 1.048183 0.470213 0.429477 11.00000 -1.20000 AFIX 0 C18A 1 -0.076097 0.878080 0.844196 11.00000 0.02888 0.04177 = 0.06190 -0.02297 -0.01612 -0.00045 C17B 1 0.947881 0.415272 0.454885 11.00000 0.05140 0.04492 = 0.03949 -0.00944 -0.00471 0.00174 AFIX 43 H17B 2 0.932062 0.428135 0.419769 11.00000 -1.20000 AFIX 0 C19A 1 -0.092077 0.865382 0.910742 11.00000 0.03702 0.06719 = 0.05513 -0.03354 -0.01166 0.00848 AFIX 13 H19A 2 -0.050622 0.833667 0.919912 11.00000 -1.20000 AFIX 0 C18B 1 0.901091 0.371064 0.499369 11.00000 0.04490 0.04440 = 0.03001 -0.01183 -0.00217 -0.00371 C20A 1 -0.181452 0.841547 0.943740 11.00000 0.04917 0.07393 = 0.06240 -0.02525 -0.00713 -0.00893 AFIX 137 H20A 2 -0.188393 0.830867 0.986281 11.00000 -1.50000 H20B 2 -0.189721 0.806125 0.929302 11.00000 -1.50000 H20C 2 -0.223508 0.872379 0.936778 11.00000 -1.50000 AFIX 0 C19B 1 0.828432 0.340943 0.491680 11.00000 0.04598 0.07034 = 0.03105 -0.01283 -0.00843 -0.01127 AFIX 13 H19B 2 0.788037 0.327145 0.532021 11.00000 -1.20000 AFIX 0 C21A 1 -0.079165 0.919756 0.934502 11.00000 0.04524 0.09176 = 0.07985 -0.05667 -0.00459 -0.00627 AFIX 137 H21A 2 -0.089221 0.908702 0.977394 11.00000 -1.50000 H21B 2 -0.119121 0.951641 0.926124 11.00000 -1.50000 H21C 2 -0.020871 0.933803 0.915229 11.00000 -1.50000 AFIX 0 C20B 1 0.861520 0.285393 0.464448 11.00000 0.06766 0.08622 = 0.05598 -0.03329 -0.01405 -0.01989 AFIX 137 H20D 2 0.814240 0.266157 0.459302 11.00000 -1.50000 H20E 2 0.887224 0.257356 0.490814 11.00000 -1.50000 H20F 2 0.904211 0.297214 0.425848 11.00000 -1.50000 AFIX 0 C22A 1 0.053843 0.817283 0.704596 11.00000 0.04160 0.04839 = 0.04234 -0.01172 -0.01734 0.00298 AFIX 13 H22A 2 0.102698 0.804591 0.720474 11.00000 -1.20000 AFIX 0 C21B 1 0.778992 0.382113 0.455248 11.00000 0.05846 0.11297 = 0.03855 -0.00666 -0.01358 -0.01263 AFIX 137 H21D 2 0.726278 0.362834 0.459009 11.00000 -1.50000 H21E 2 0.813533 0.390196 0.413533 11.00000 -1.50000 H21F 2 0.765414 0.419749 0.469805 11.00000 -1.50000 AFIX 0 C23A 1 0.009650 0.760861 0.705407 11.00000 0.06149 0.05139 = 0.05619 -0.01970 -0.01748 -0.00436 AFIX 137 H23A 2 0.049124 0.736770 0.679244 11.00000 -1.50000 H23B 2 -0.040092 0.771939 0.691613 11.00000 -1.50000 H23C 2 -0.008444 0.737662 0.745886 11.00000 -1.50000 AFIX 0 C22B 1 1.023303 0.362440 0.613543 11.00000 0.03551 0.04043 = 0.05138 -0.01387 -0.01179 -0.00251 AFIX 13 H22B 2 0.983179 0.331502 0.641618 11.00000 -1.20000 AFIX 0 C24A 1 0.090104 0.849674 0.640526 11.00000 0.05091 0.07515 = 0.04576 -0.01062 -0.01600 -0.00297 AFIX 137 H24A 2 0.136171 0.825513 0.619163 11.00000 -1.50000 H24B 2 0.112176 0.888378 0.639938 11.00000 -1.50000 H24C 2 0.045229 0.855912 0.621368 11.00000 -1.50000 AFIX 0 C23B 1 1.019242 0.415049 0.644756 11.00000 0.04852 0.05284 = 0.05232 -0.02124 -0.01523 0.00006 AFIX 137 H23D 2 1.036348 0.401361 0.680616 11.00000 -1.50000 H23E 2 0.961063 0.431129 0.655551 11.00000 -1.50000 H23F 2 1.057717 0.446286 0.618052 11.00000 -1.50000 AFIX 0 C25A 1 0.146264 0.712318 0.932113 11.00000 0.03197 0.03365 = 0.03485 -0.00371 -0.01190 -0.00627 C24B 1 1.113058 0.334890 0.600664 11.00000 0.04591 0.05603 = 0.06591 -0.02509 -0.01923 0.00226 AFIX 137 H24D 2 1.126097 0.320589 0.638003 11.00000 -1.50000 H24E 2 1.154247 0.365121 0.575269 11.00000 -1.50000 H24F 2 1.116174 0.301358 0.580493 11.00000 -1.50000 AFIX 0 C26A 1 0.202947 0.663952 0.922896 11.00000 0.03594 0.03278 = 0.04336 -0.00621 -0.01545 -0.00438 C25B 1 0.797611 0.209676 0.743929 11.00000 0.03508 0.03325 = 0.03591 -0.00910 -0.01435 0.00269 C27A 1 0.241221 0.640498 0.966735 11.00000 0.04817 0.04198 = 0.05013 -0.00655 -0.02220 0.00264 AFIX 43 H27A 2 0.279070 0.607231 0.962024 11.00000 -1.20000 AFIX 0 C26B 1 0.829614 0.230019 0.784241 11.00000 0.03683 0.03728 = 0.03735 -0.01020 -0.01448 0.00378 C28A 1 0.224803 0.664968 1.016690 11.00000 0.06243 0.05103 = 0.04429 -0.00445 -0.02760 -0.00131 AFIX 43 H28A 2 0.251302 0.648512 1.046132 11.00000 -1.20000 AFIX 0 C27B 1 0.802111 0.200577 0.843096 11.00000 0.05674 0.04668 = 0.04110 -0.00974 -0.02541 -0.00078 AFIX 43 H27B 2 0.821588 0.213670 0.871465 11.00000 -1.20000 AFIX 0 C29A 1 0.169964 0.713338 1.024151 11.00000 0.05183 0.05519 = 0.03680 -0.01158 -0.01395 -0.00559 AFIX 43 H29A 2 0.160243 0.730212 1.058478 11.00000 -1.20000 AFIX 0 C28B 1 0.747904 0.153363 0.861437 11.00000 0.07562 0.04357 = 0.03618 0.00019 -0.02149 -0.01091 AFIX 43 H28B 2 0.731776 0.133456 0.901675 11.00000 -1.20000 AFIX 0 C30A 1 0.128803 0.737854 0.982866 11.00000 0.03762 0.04239 = 0.03568 -0.00681 -0.00804 -0.00624 C29B 1 0.716588 0.134686 0.820996 11.00000 0.06189 0.03826 = 0.04586 -0.00531 -0.02131 -0.01191 AFIX 43 H29B 2 0.678639 0.102157 0.833974 11.00000 -1.20000 AFIX 0 C31A 1 0.061645 0.787193 0.995202 11.00000 0.04161 0.04980 = 0.03494 -0.01326 -0.00629 -0.00183 AFIX 13 H31A 2 0.059453 0.810980 0.956128 11.00000 -1.20000 AFIX 0 C30B 1 0.740038 0.162964 0.761745 11.00000 0.04858 0.03457 = 0.03344 -0.00649 -0.01471 -0.00223 C32A 1 -0.026023 0.759461 1.027650 11.00000 0.04301 0.07372 = 0.05513 -0.02944 -0.00413 -0.00764 AFIX 137 H32A 2 -0.069278 0.791262 1.033277 11.00000 -1.50000 H32B 2 -0.025890 0.735999 1.066331 11.00000 -1.50000 H32C 2 -0.038842 0.733428 1.004047 11.00000 -1.50000 AFIX 0 C31B 1 0.702696 0.143238 0.719295 11.00000 0.04967 0.03803 = 0.03983 -0.00494 -0.01480 -0.01387 AFIX 13 H31B 2 0.723493 0.171006 0.680280 11.00000 -1.20000 AFIX 0 C33A 1 0.079854 0.830317 1.030370 11.00000 0.04931 0.05822 = 0.04754 -0.02115 -0.00767 -0.00273 AFIX 137 H33A 2 0.040080 0.864333 1.030475 11.00000 -1.50000 H33B 2 0.138157 0.844612 1.011973 11.00000 -1.50000 H33C 2 0.072995 0.809646 1.071201 11.00000 -1.50000 AFIX 0 C32B 1 0.605576 0.148703 0.740276 11.00000 0.06280 0.04955 = 0.04550 -0.00361 -0.02284 -0.00729 AFIX 137 H32D 2 0.582560 0.136835 0.711567 11.00000 -1.50000 H32E 2 0.588832 0.190159 0.743698 11.00000 -1.50000 H32F 2 0.583241 0.122608 0.778977 11.00000 -1.50000 AFIX 0 C34A 1 0.224827 0.637302 0.867572 11.00000 0.04403 0.03464 = 0.04791 -0.01326 -0.01957 0.00456 AFIX 13 H34A 2 0.190468 0.658990 0.842131 11.00000 -1.20000 AFIX 0 C33B 1 0.729352 0.080392 0.709022 11.00000 0.06210 0.05748 = 0.07375 -0.03042 -0.02364 -0.00982 AFIX 137 H33D 2 0.702116 0.070073 0.681770 11.00000 -1.50000 H33E 2 0.711963 0.052198 0.746849 11.00000 -1.50000 H33F 2 0.791190 0.078324 0.691815 11.00000 -1.50000 AFIX 0 C35A 1 0.204213 0.571303 0.880820 11.00000 0.05728 0.04564 = 0.06956 -0.02455 -0.01170 -0.00472 AFIX 137 H35A 2 0.217705 0.556675 0.843561 11.00000 -1.50000 H35B 2 0.143669 0.565795 0.902283 11.00000 -1.50000 H35C 2 0.237985 0.548924 0.905150 11.00000 -1.50000 AFIX 0 C34B 1 0.894659 0.279248 0.764195 11.00000 0.03684 0.04606 = 0.04090 -0.01249 -0.01526 -0.00240 AFIX 13 H34B 2 0.886869 0.305280 0.727597 11.00000 -1.20000 AFIX 0 C36A 1 0.318357 0.646333 0.832629 11.00000 0.05026 0.04505 = 0.04746 -0.01314 -0.01588 0.00148 AFIX 137 H36A 2 0.330914 0.630530 0.796070 11.00000 -1.50000 H36B 2 0.353448 0.625235 0.856593 11.00000 -1.50000 H36C 2 0.330866 0.689041 0.822748 11.00000 -1.50000 AFIX 0 C35B 1 0.888466 0.318833 0.808429 11.00000 0.04481 0.04871 = 0.04997 -0.01260 -0.01625 -0.00699 AFIX 137 H35D 2 0.928746 0.351548 0.790087 11.00000 -1.50000 H35E 2 0.901993 0.295298 0.843150 11.00000 -1.50000 H35F 2 0.830648 0.335293 0.820704 11.00000 -1.50000 AFIX 0 C37A 1 0.135969 0.896517 0.841262 11.00000 0.03066 0.03065 = 0.04163 -0.01170 -0.00706 0.00216 AFIX 43 H37A 2 0.090988 0.913168 0.826211 11.00000 -1.20000 AFIX 0 C36B 1 0.983770 0.251898 0.747581 11.00000 0.04483 0.06151 = 0.07201 -0.02933 -0.02141 0.00242 AFIX 137 H36D 2 1.025783 0.283474 0.736239 11.00000 -1.50000 H36E 2 0.991563 0.231680 0.714216 11.00000 -1.50000 H36F 2 0.991257 0.222956 0.781605 11.00000 -1.50000 AFIX 0 C38A 1 0.170056 0.929640 0.867504 11.00000 0.03356 0.03293 = 0.03944 -0.01411 -0.00385 -0.00268 C37B 1 0.786814 0.398661 0.667725 11.00000 0.03321 0.03268 = 0.03844 -0.00583 -0.00891 -0.00177 AFIX 43 H37B 2 0.825507 0.416531 0.631085 11.00000 -1.20000 AFIX 0 C39A 1 0.143047 0.993630 0.870664 11.00000 0.04725 0.03441 = 0.05166 -0.01777 -0.00528 0.00102 AFIX 23 H39A 2 0.085975 1.000869 0.865445 11.00000 -1.20000 H39B 2 0.183345 1.020660 0.838395 11.00000 -1.20000 AFIX 0 C38B 1 0.762074 0.429587 0.711643 11.00000 0.03060 0.03382 = 0.04673 -0.01095 -0.01270 -0.00020 C40A 1 0.141044 1.006588 0.930131 11.00000 0.06046 0.04038 = 0.05473 -0.02870 -0.00936 0.00223 AFIX 23 H40A 2 0.127362 1.049345 0.931028 11.00000 -1.20000 H40B 2 0.096440 0.982619 0.962162 11.00000 -1.20000 AFIX 0 C39B 1 0.786893 0.493013 0.703912 11.00000 0.04073 0.03731 = 0.06322 -0.01634 -0.01456 -0.00271 AFIX 23 H39C 2 0.740795 0.520232 0.695800 11.00000 -1.20000 H39D 2 0.838671 0.501916 0.669629 11.00000 -1.20000 AFIX 0 C41A 1 0.225995 0.991399 0.939917 11.00000 0.05880 0.05069 = 0.05179 -0.03136 -0.01145 -0.00284 AFIX 23 H41A 2 0.270138 1.016086 0.908214 11.00000 -1.20000 H41B 2 0.224832 1.000882 0.978294 11.00000 -1.20000 AFIX 0 C40B 1 0.803526 0.503328 0.759259 11.00000 0.04153 0.04833 = 0.08138 -0.02854 -0.02151 -0.00454 AFIX 23 H40C 2 0.854600 0.480232 0.764340 11.00000 -1.20000 H40D 2 0.814322 0.546176 0.755223 11.00000 -1.20000 AFIX 0 C42A 1 0.325537 0.909017 0.954075 11.00000 0.04543 0.06693 = 0.04399 -0.02595 -0.01604 -0.00888 AFIX 23 H42A 2 0.326749 0.924856 0.988945 11.00000 -1.20000 H42B 2 0.374872 0.925112 0.920260 11.00000 -1.20000 AFIX 0 C41B 1 0.728107 0.484235 0.812827 11.00000 0.04946 0.05718 = 0.07046 -0.03633 -0.02699 0.00184 AFIX 23 H41C 2 0.739688 0.491314 0.848642 11.00000 -1.20000 H41D 2 0.677740 0.508654 0.808361 11.00000 -1.20000 AFIX 0 C43A 1 0.332152 0.841684 0.967195 11.00000 0.04494 0.05851 = 0.04226 -0.01688 -0.01690 -0.00424 AFIX 23 H43A 2 0.283673 0.825560 1.001680 11.00000 -1.20000 H43B 2 0.385196 0.829359 0.977304 11.00000 -1.20000 AFIX 0 C42B 1 0.641901 0.398912 0.873935 11.00000 0.04484 0.07165 = 0.04236 -0.02869 -0.01710 0.00675 AFIX 23 H42C 2 0.586868 0.415992 0.869832 11.00000 -1.20000 H42D 2 0.651170 0.411678 0.908165 11.00000 -1.20000 AFIX 0 C44A 1 0.331988 0.816185 0.913289 11.00000 0.03806 0.05049 = 0.03636 -0.01433 -0.01515 0.00104 AFIX 23 H44A 2 0.390257 0.817378 0.885323 11.00000 -1.20000 H44B 2 0.314554 0.773930 0.926412 11.00000 -1.20000 AFIX 0 C43B 1 0.639219 0.331285 0.884871 11.00000 0.04238 0.06724 = 0.03420 -0.01587 -0.01198 0.00090 AFIX 23 H43C 2 0.593347 0.316813 0.921782 11.00000 -1.20000 H43D 2 0.693733 0.314272 0.890061 11.00000 -1.20000 AFIX 0 C45A 1 0.272431 0.850791 0.881766 11.00000 0.02956 0.03928 = 0.03442 -0.01304 -0.00776 -0.00463 C44B 1 0.623671 0.310106 0.833251 11.00000 0.03260 0.05333 = 0.02997 -0.00765 -0.00985 -0.00368 AFIX 23 H44C 2 0.642884 0.268004 0.833617 11.00000 -1.20000 H44D 2 0.562036 0.312004 0.838073 11.00000 -1.20000 AFIX 0 C46A 1 0.233897 0.902375 0.895222 11.00000 0.03388 0.03789 = 0.03595 -0.01262 -0.00657 -0.00709 C45B 1 0.670172 0.347824 0.774774 11.00000 0.02929 0.03722 = 0.03430 -0.01013 -0.00974 0.00002 C47A 1 0.253893 0.825161 0.834419 11.00000 0.02706 0.02820 = 0.03948 -0.01238 -0.01156 0.00195 AFIX 13 H47A 2 0.259765 0.780821 0.845355 11.00000 -1.20000 AFIX 0 C46B 1 0.709437 0.398786 0.769996 11.00000 0.03122 0.04448 = 0.03726 -0.01803 -0.01344 0.00438 C48A 1 0.315600 0.844100 0.769087 11.00000 0.03091 0.03075 = 0.03775 -0.01599 -0.01327 -0.00031 AFIX 13 H48A 2 0.308574 0.813967 0.746317 11.00000 -1.20000 AFIX 0 C47B 1 0.674307 0.326628 0.718691 11.00000 0.03083 0.03036 = 0.02938 -0.00521 -0.00757 -0.00305 AFIX 13 H47B 2 0.670724 0.282110 0.729114 11.00000 -1.20000 AFIX 0 C49A 1 0.297233 0.904306 0.735848 11.00000 0.03175 0.03217 = 0.03691 -0.01328 -0.00969 0.00291 C48B 1 0.600019 0.349416 0.691650 11.00000 0.03058 0.03250 = 0.03124 -0.00939 -0.00927 -0.00147 AFIX 13 H48B 2 0.600657 0.322876 0.663399 11.00000 -1.20000 AFIX 0 C50A 1 0.238829 0.907868 0.698580 11.00000 0.04003 0.04077 = 0.03985 -0.01323 -0.01290 0.00645 AFIX 23 H50A 2 0.179592 0.902053 0.724710 11.00000 -1.20000 H50B 2 0.253614 0.875482 0.675372 11.00000 -1.20000 AFIX 0 C49B 1 0.606674 0.412615 0.656762 11.00000 0.03280 0.03246 = 0.03926 -0.00827 -0.01534 -0.00226 C51A 1 0.245322 0.967819 0.656573 11.00000 0.05892 0.04481 = 0.05212 -0.01292 -0.02529 0.01017 AFIX 23 H51A 2 0.195213 0.974136 0.641947 11.00000 -1.20000 H51B 2 0.296745 0.967960 0.622018 11.00000 -1.20000 AFIX 0 C50B 1 0.651119 0.422757 0.591246 11.00000 0.04178 0.04422 = 0.03982 0.00130 -0.01312 -0.00645 AFIX 23 H50C 2 0.632098 0.392801 0.573864 11.00000 -1.20000 H50D 2 0.713089 0.417234 0.584289 11.00000 -1.20000 AFIX 0 C52A 1 0.249834 1.017914 0.687797 11.00000 0.05500 0.04120 = 0.06213 -0.00846 -0.02446 0.00588 AFIX 23 H52A 2 0.251699 1.056796 0.660521 11.00000 -1.20000 H52B 2 0.198600 1.017766 0.722487 11.00000 -1.20000 AFIX 0 C51B 1 0.633103 0.485009 0.560680 11.00000 0.05284 0.05129 = 0.05079 0.01003 -0.01972 -0.00927 AFIX 23 H51C 2 0.676298 0.495103 0.521419 11.00000 -1.20000 H51D 2 0.576687 0.486101 0.554482 11.00000 -1.20000 AFIX 0 C53A 1 0.345938 1.061671 0.726594 11.00000 0.04868 0.03127 = 0.06093 -0.01363 -0.00593 -0.00242 AFIX 23 H53A 2 0.300819 1.067920 0.763027 11.00000 -1.20000 H53B 2 0.347516 1.097672 0.695626 11.00000 -1.20000 AFIX 0 C52B 1 0.634824 0.530425 0.597891 11.00000 0.05426 0.04337 = 0.06701 0.01307 -0.02374 -0.01028 AFIX 23 H52C 2 0.691620 0.529873 0.603398 11.00000 -1.20000 H52D 2 0.624250 0.570873 0.577110 11.00000 -1.20000 AFIX 0 C54A 1 0.429574 1.053881 0.738756 11.00000 0.05235 0.03406 = 0.06024 -0.01740 -0.00551 -0.00891 AFIX 23 H54A 2 0.441362 1.089646 0.751946 11.00000 -1.20000 H54B 2 0.475345 1.049436 0.702015 11.00000 -1.20000 AFIX 0 C53B 1 0.557135 0.564045 0.690001 11.00000 0.05577 0.03048 = 0.09370 -0.01163 -0.03492 0.00100 AFIX 23 H53C 2 0.547970 0.602683 0.665394 11.00000 -1.20000 H53D 2 0.608416 0.567377 0.701788 11.00000 -1.20000 AFIX 0 C55A 1 0.428178 0.998722 0.786662 11.00000 0.04234 0.04196 = 0.05009 -0.02150 -0.00955 -0.00491 AFIX 23 H55A 2 0.485466 0.991203 0.791455 11.00000 -1.20000 H55B 2 0.388252 1.005539 0.824932 11.00000 -1.20000 AFIX 0 C54B 1 0.481720 0.551145 0.744450 11.00000 0.05367 0.03649 = 0.08668 -0.02576 -0.03169 0.00574 AFIX 23 H54C 2 0.430030 0.549075 0.732740 11.00000 -1.20000 H54D 2 0.473481 0.583828 0.767015 11.00000 -1.20000 AFIX 0 C56A 1 0.336744 0.952816 0.738759 11.00000 0.03372 0.03043 = 0.03758 -0.01014 -0.00579 0.00366 C55B 1 0.494948 0.492449 0.783252 11.00000 0.04319 0.04179 = 0.06628 -0.02589 -0.02323 0.00279 AFIX 23 H55C 2 0.540960 0.496612 0.800155 11.00000 -1.20000 H55D 2 0.442303 0.482056 0.816451 11.00000 -1.20000 AFIX 0 C57A 1 0.400816 0.945102 0.769715 11.00000 0.03243 0.03273 = 0.03693 -0.01425 -0.00320 -0.00405 C56B 1 0.517981 0.443186 0.747536 11.00000 0.03335 0.03263 = 0.04904 -0.01571 -0.01691 0.00211 C58A 1 0.434540 0.890437 0.780971 11.00000 0.02885 0.03786 = 0.03776 -0.01695 -0.00918 -0.00075 AFIX 43 H58A 2 0.480037 0.885744 0.797634 11.00000 -1.20000 AFIX 0 C57B 1 0.569719 0.456787 0.685364 11.00000 0.03549 0.03167 = 0.04995 -0.00467 -0.02072 -0.00401 C59A 1 0.583056 0.789045 0.793058 11.00000 0.02886 0.03544 = 0.04095 -0.01694 -0.01466 0.00541 C58B 1 0.490952 0.387416 0.770379 11.00000 0.03147 0.03665 = 0.03503 -0.01431 -0.00904 -0.00201 AFIX 43 H58B 2 0.452827 0.379113 0.809473 11.00000 -1.20000 AFIX 0 C60A 1 0.645734 0.833040 0.771693 11.00000 0.03205 0.03602 = 0.05122 -0.01581 -0.01547 0.00147 C59B 1 0.468111 0.318118 0.623562 11.00000 0.03404 0.03046 = 0.02895 -0.01110 -0.01252 -0.00358 C61A 1 0.682582 0.846082 0.812469 11.00000 0.04503 0.04275 = 0.06945 -0.01963 -0.02834 -0.00476 AFIX 43 H61A 2 0.725841 0.875112 0.799515 11.00000 -1.20000 AFIX 0 C60B 1 0.435857 0.374896 0.605197 11.00000 0.03550 0.02849 = 0.03505 -0.00929 -0.01621 -0.00275 C62A 1 0.657760 0.818067 0.870255 11.00000 0.06688 0.05855 = 0.06043 -0.02276 -0.03916 -0.00131 AFIX 43 H62A 2 0.682158 0.828975 0.897321 11.00000 -1.20000 AFIX 0 C61B 1 0.462543 0.398823 0.544815 11.00000 0.04923 0.03122 = 0.04081 -0.00552 -0.02180 0.00288 AFIX 43 H61B 2 0.441979 0.437189 0.531078 11.00000 -1.20000 AFIX 0 C63A 1 0.597911 0.774258 0.889859 11.00000 0.05578 0.05704 = 0.04755 -0.01537 -0.02751 0.00288 AFIX 43 H63A 2 0.582133 0.754833 0.930251 11.00000 -1.20000 AFIX 0 C62B 1 0.517913 0.368475 0.504395 11.00000 0.05270 0.04135 = 0.02812 -0.00260 -0.01545 -0.00014 AFIX 43 H62B 2 0.534828 0.385904 0.463439 11.00000 -1.20000 AFIX 0 C64A 1 0.559917 0.757747 0.851764 11.00000 0.03342 0.04161 = 0.03854 -0.01167 -0.01332 0.00588 C63B 1 0.548960 0.312493 0.523482 11.00000 0.04876 0.04361 = 0.03130 -0.01456 -0.01219 0.00380 AFIX 43 H63B 2 0.586585 0.291576 0.495361 11.00000 -1.20000 AFIX 0 C65A 1 0.499123 0.705677 0.872296 11.00000 0.03678 0.04548 = 0.03646 -0.00607 -0.01395 -0.00165 AFIX 13 H65A 2 0.450913 0.717427 0.855531 11.00000 -1.20000 AFIX 0 C64B 1 0.525605 0.286658 0.583335 11.00000 0.04422 0.03077 = 0.03239 -0.00772 -0.01580 -0.00175 C66A 1 0.543064 0.650627 0.848436 11.00000 0.04083 0.04519 = 0.04831 -0.00642 -0.01572 -0.00633 AFIX 137 H66A 2 0.503032 0.617587 0.862040 11.00000 -1.50000 H66B 2 0.592088 0.639134 0.862959 11.00000 -1.50000 H66C 2 0.562213 0.659905 0.805029 11.00000 -1.50000 AFIX 0 C65B 1 0.561908 0.225644 0.603911 11.00000 0.05119 0.03722 = 0.03012 -0.01188 -0.00873 0.00800 AFIX 13 H65B 2 0.547636 0.219156 0.648012 11.00000 -1.20000 AFIX 0 C67A 1 0.462003 0.689260 0.939641 11.00000 0.04665 0.06099 = 0.04436 -0.00242 -0.01546 0.00416 AFIX 137 H67A 2 0.418644 0.658785 0.949906 11.00000 -1.50000 H67B 2 0.436237 0.724867 0.955295 11.00000 -1.50000 H67C 2 0.507324 0.673602 0.956909 11.00000 -1.50000 AFIX 0 C66B 1 0.658752 0.223318 0.578398 11.00000 0.05129 0.04283 = 0.04748 -0.01839 -0.02025 0.00510 AFIX 137 H66D 2 0.680051 0.184066 0.593373 11.00000 -1.50000 H66E 2 0.683400 0.254378 0.590423 11.00000 -1.50000 H66F 2 0.674816 0.230021 0.535063 11.00000 -1.50000 AFIX 0 C68A 1 0.674371 0.866252 0.707699 11.00000 0.03737 0.04094 = 0.05530 -0.01337 -0.01223 -0.00815 AFIX 13 H68A 2 0.641195 0.850882 0.685666 11.00000 -1.20000 AFIX 0 C67B 1 0.522643 0.175337 0.589181 11.00000 0.05036 0.03343 = 0.06044 -0.01159 -0.00597 0.00478 AFIX 137 H67D 2 0.548503 0.137175 0.602279 11.00000 -1.50000 H67E 2 0.532688 0.181743 0.546285 11.00000 -1.50000 H67F 2 0.461388 0.174616 0.609468 11.00000 -1.50000 AFIX 0 C69A 1 0.656882 0.933376 0.702997 11.00000 0.04747 0.04848 = 0.06821 -0.00395 -0.00398 -0.00606 AFIX 137 H69A 2 0.677622 0.953312 0.661401 11.00000 -1.50000 H69B 2 0.686170 0.949161 0.726169 11.00000 -1.50000 H69C 2 0.595639 0.940695 0.718404 11.00000 -1.50000 AFIX 0 C68B 1 0.370293 0.407901 0.647374 11.00000 0.03846 0.03238 = 0.04281 -0.01041 -0.01649 0.00305 AFIX 13 H68B 2 0.376331 0.393360 0.687783 11.00000 -1.20000 AFIX 0 C70A 1 0.768514 0.855664 0.677347 11.00000 0.04729 0.05603 = 0.06999 -0.02081 -0.00028 -0.00921 AFIX 137 H70A 2 0.783425 0.875755 0.635719 11.00000 -1.50000 H70B 2 0.779955 0.812713 0.679588 11.00000 -1.50000 H70C 2 0.802583 0.871728 0.697253 11.00000 -1.50000 AFIX 0 C69B 1 0.380612 0.475569 0.632962 11.00000 0.04558 0.03602 = 0.05751 -0.01701 -0.01976 0.00436 AFIX 137 H69D 2 0.338389 0.493501 0.663502 11.00000 -1.50000 H69E 2 0.372288 0.491494 0.594308 11.00000 -1.50000 H69F 2 0.437783 0.485137 0.631828 11.00000 -1.50000 AFIX 0 C71A 1 0.425966 0.804533 0.639937 11.00000 0.03518 0.03439 = 0.03182 -0.01378 -0.00950 0.00661 C70B 1 0.280797 0.392704 0.650057 11.00000 0.03671 0.03843 = 0.08336 -0.01931 -0.02053 0.00265 AFIX 137 H70D 2 0.238947 0.411774 0.679851 11.00000 -1.50000 H70E 2 0.273720 0.349324 0.660807 11.00000 -1.50000 H70F 2 0.272353 0.407271 0.611232 11.00000 -1.50000 AFIX 0 C72A 1 0.361676 0.770406 0.636893 11.00000 0.03868 0.03792 = 0.02931 -0.01713 -0.01242 0.00395 C71B 1 0.351966 0.279838 0.849645 11.00000 0.03142 0.03154 = 0.03348 -0.01403 -0.00208 -0.00590 C73A 1 0.321596 0.792345 0.594129 11.00000 0.04504 0.04416 = 0.03989 -0.01934 -0.01678 0.00198 AFIX 43 H73A 2 0.278155 0.769584 0.591075 11.00000 -1.20000 AFIX 0 C72B 1 0.285675 0.321868 0.863773 11.00000 0.04028 0.03089 = 0.04322 -0.01449 -0.00352 -0.00450 C74A 1 0.343138 0.846100 0.556134 11.00000 0.05329 0.04782 = 0.03987 -0.02026 -0.02491 0.01287 AFIX 43 H74A 2 0.314259 0.860503 0.527627 11.00000 -1.20000 AFIX 0 C73B 1 0.251995 0.326975 0.923505 11.00000 0.05133 0.04197 = 0.05308 -0.02128 0.00572 -0.00368 AFIX 43 H73B 2 0.206678 0.354503 0.934592 11.00000 -1.20000 AFIX 0 C75A 1 0.407063 0.879018 0.559699 11.00000 0.05513 0.03893 = 0.03802 -0.00833 -0.01582 0.00845 AFIX 43 H75A 2 0.422066 0.915963 0.533051 11.00000 -1.20000 AFIX 0 C74B 1 0.283184 0.293015 0.966231 11.00000 0.07391 0.05284 = 0.03428 -0.01527 0.00224 -0.01118 AFIX 43 H74B 2 0.260248 0.297837 1.006271 11.00000 -1.20000 AFIX 0 C76A 1 0.450203 0.859496 0.601361 11.00000 0.03778 0.03825 = 0.03920 -0.01105 -0.01042 0.00394 C75B 1 0.347594 0.251999 0.951226 11.00000 0.05932 0.05210 = 0.03070 -0.00856 -0.00744 -0.00891 AFIX 43 H75B 2 0.368173 0.228594 0.981361 11.00000 -1.20000 AFIX 0 C77A 1 0.522122 0.896105 0.602734 11.00000 0.04571 0.04531 = 0.05123 0.00438 -0.01856 -0.00814 AFIX 13 H77A 2 0.531093 0.882809 0.642425 11.00000 -1.20000 AFIX 0 C76B 1 0.383351 0.243937 0.893010 11.00000 0.03960 0.04253 = 0.03011 -0.00692 -0.00561 -0.01105 C78A 1 0.604018 0.883999 0.556446 11.00000 0.05343 0.04523 = 0.13619 -0.01867 -0.00098 -0.00123 AFIX 137 H78A 2 0.649621 0.907566 0.558390 11.00000 -1.50000 H78B 2 0.596578 0.895156 0.517006 11.00000 -1.50000 H78C 2 0.618858 0.841439 0.563987 11.00000 -1.50000 AFIX 0 C77B 1 0.449073 0.194934 0.878312 11.00000 0.04099 0.04586 = 0.03439 -0.00070 -0.00784 0.00176 AFIX 13 H77B 2 0.489226 0.209740 0.838125 11.00000 -1.20000 AFIX 0 C79A 1 0.504356 0.962965 0.594728 11.00000 0.05444 0.04447 = 0.05368 -0.01110 -0.00931 -0.00568 AFIX 137 H79A 2 0.550659 0.983040 0.600183 11.00000 -1.50000 H79B 2 0.450767 0.970950 0.624066 11.00000 -1.50000 H79C 2 0.500186 0.978022 0.554771 11.00000 -1.50000 AFIX 0 C78B 1 0.501423 0.178831 0.921330 11.00000 0.04765 0.07573 = 0.04983 0.00779 -0.01529 -0.00386 AFIX 137 H78D 2 0.549679 0.153270 0.905142 11.00000 -1.50000 H78E 2 0.465824 0.157489 0.959502 11.00000 -1.50000 H78F 2 0.522375 0.215395 0.926963 11.00000 -1.50000 AFIX 0 C80A 1 0.335915 0.711045 0.678085 11.00000 0.04162 0.04356 = 0.03517 -0.01266 -0.01688 -0.00521 AFIX 13 H80A 2 0.363831 0.707114 0.709840 11.00000 -1.20000 AFIX 0 C79B 1 0.406914 0.139672 0.874836 11.00000 0.05165 0.04329 = 0.05114 -0.00525 -0.01250 0.00343 AFIX 137 H79D 2 0.450031 0.108434 0.865221 11.00000 -1.50000 H79E 2 0.378728 0.149700 0.843962 11.00000 -1.50000 H79F 2 0.364812 0.125265 0.913084 11.00000 -1.50000 AFIX 0 C81A 1 0.366805 0.659058 0.646196 11.00000 0.05566 0.04233 = 0.04709 -0.01226 -0.01691 0.00080 AFIX 137 H81A 2 0.353350 0.621402 0.674751 11.00000 -1.50000 H81B 2 0.428380 0.661541 0.627433 11.00000 -1.50000 H81C 2 0.338620 0.660678 0.615822 11.00000 -1.50000 AFIX 0 C80B 1 0.250114 0.360918 0.818048 11.00000 0.03763 0.03663 = 0.05169 -0.01455 -0.00318 0.00164 AFIX 13 H80B 2 0.283236 0.351807 0.778405 11.00000 -1.20000 AFIX 0 C82A 1 0.239672 0.707234 0.708463 11.00000 0.04719 0.05600 = 0.05065 -0.01698 -0.01279 -0.00888 AFIX 137 H82A 2 0.226042 0.667964 0.734124 11.00000 -1.50000 H82B 2 0.210257 0.712882 0.678316 11.00000 -1.50000 H82C 2 0.221276 0.738422 0.732341 11.00000 -1.50000 AFIX 0 C81B 1 0.156297 0.347791 0.828567 11.00000 0.04298 0.04961 = 0.09016 -0.01747 -0.01586 0.00288 AFIX 137 H81D 2 0.136535 0.372710 0.797138 11.00000 -1.50000 H81E 2 0.122081 0.356725 0.867048 11.00000 -1.50000 H81F 2 0.150528 0.305578 0.828213 11.00000 -1.50000 AFIX 0 C83A 1 0.546644 0.749083 0.666309 11.00000 0.03033 0.02913 = 0.03327 -0.00929 -0.00722 0.00052 C82B 1 0.260002 0.427235 0.815653 11.00000 0.04608 0.03800 = 0.07675 -0.01348 -0.01195 0.00157 AFIX 137 H82D 2 0.239885 0.450839 0.783779 11.00000 -1.50000 H82E 2 0.319974 0.435636 0.808070 11.00000 -1.50000 H82F 2 0.226494 0.437812 0.853571 11.00000 -1.50000 AFIX 0 C84A 1 0.587668 0.744936 0.707536 11.00000 0.03005 0.02949 = 0.03290 -0.01248 -0.00586 -0.00085 C83B 1 0.365729 0.253376 0.705012 11.00000 0.03123 0.02627 = 0.03520 -0.00998 -0.00944 0.00022 C85A 1 0.669442 0.713433 0.689807 11.00000 0.03004 0.02839 = 0.04346 -0.01130 -0.00615 -0.00164 C84B 1 0.335611 0.243432 0.764643 11.00000 0.03053 0.02652 = 0.03981 -0.01406 -0.01243 -0.00022 C86A 1 0.672997 0.700573 0.633916 11.00000 0.03485 0.02630 = 0.03933 -0.00782 -0.00429 -0.00340 C85B 1 0.257883 0.208563 0.785007 11.00000 0.03361 0.02710 = 0.04511 -0.01172 -0.00913 0.00318 C87A 1 0.599060 0.721960 0.616830 11.00000 0.03884 0.02616 = 0.03324 -0.00892 -0.00505 -0.00188 C86B 1 0.199913 0.184207 0.837871 11.00000 0.03646 0.03698 = 0.05015 -0.01719 -0.00292 -0.00018 AFIX 43 H86B 2 0.206022 0.188348 0.874631 11.00000 -1.20000 AFIX 0 C88A 1 0.596705 0.714806 0.562720 11.00000 0.05338 0.03286 = 0.03722 -0.00992 -0.01048 0.00283 AFIX 43 H88A 2 0.549293 0.728739 0.549318 11.00000 -1.20000 AFIX 0 C87B 1 0.130605 0.152662 0.835810 11.00000 0.03595 0.04019 = 0.06515 -0.01069 -0.00267 -0.00647 AFIX 43 H87B 2 0.090286 0.135891 0.872149 11.00000 -1.20000 AFIX 0 C89A 1 0.667058 0.685930 0.526744 11.00000 0.06990 0.04029 = 0.03537 -0.01396 -0.00458 0.00035 AFIX 43 H89A 2 0.665739 0.681039 0.488982 11.00000 -1.20000 AFIX 0 C88B 1 0.119168 0.145297 0.784203 11.00000 0.03163 0.04200 = 0.07676 -0.02004 -0.01153 -0.00155 AFIX 43 H88B 2 0.072349 0.123131 0.785343 11.00000 -1.20000 AFIX 0 C90A 1 0.736318 0.665018 0.544487 11.00000 0.05838 0.03677 = 0.04860 -0.01378 0.00453 0.00391 AFIX 43 H90A 2 0.781479 0.645744 0.519179 11.00000 -1.20000 AFIX 0 C89B 1 0.177160 0.170714 0.728556 11.00000 0.03057 0.03189 = 0.06445 -0.02073 -0.01501 0.00273 C91A 1 0.741460 0.671760 0.600071 11.00000 0.04224 0.03229 = 0.04632 -0.01140 0.00098 -0.00041 C90B 1 0.245108 0.201021 0.731361 11.00000 0.03099 0.02776 = 0.05025 -0.01620 -0.01133 0.00491 C92A 1 0.809595 0.654189 0.624186 11.00000 0.03600 0.03709 = 0.07130 -0.00910 -0.00241 0.00616 AFIX 43 H92A 2 0.857606 0.633775 0.602829 11.00000 -1.20000 AFIX 0 C91B 1 0.310309 0.227806 0.680208 11.00000 0.03391 0.02676 = 0.04464 -0.01511 -0.01699 0.00268 C93A 1 0.806728 0.666235 0.677145 11.00000 0.03419 0.04404 = 0.06677 -0.01291 -0.01317 0.00720 AFIX 43 H93A 2 0.853261 0.654056 0.692070 11.00000 -1.20000 AFIX 0 C92B 1 0.304217 0.225196 0.625752 11.00000 0.04069 0.03045 = 0.04796 -0.01302 -0.01959 0.00286 AFIX 43 H92B 2 0.346360 0.242780 0.590752 11.00000 -1.20000 AFIX 0 C94A 1 0.737034 0.696307 0.711217 11.00000 0.03591 0.03962 = 0.04967 -0.01093 -0.01312 0.00139 AFIX 43 H94A 2 0.736953 0.704502 0.748175 11.00000 -1.20000 AFIX 0 C94B 1 0.173281 0.169287 0.671089 11.00000 0.04141 0.03769 = 0.07612 -0.02592 -0.02723 0.00127 AFIX 43 H94B 2 0.127761 0.149569 0.666903 11.00000 -1.20000 AFIX 0 C93B 1 0.233846 0.195765 0.622060 11.00000 0.04733 0.04066 = 0.05683 -0.02157 -0.02653 0.00438 AFIX 43 H93B 2 0.229246 0.194670 0.584123 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1_a.res in P-1 REM R1 = 0.0564 for 18437 Fo > 4sig(Fo) and 0.0974 for all 29305 data REM 1905 parameters refined using 0 restraints END WGHT 0.0746 1.6668 REM Highest difference peak 0.333, deepest hole -0.233, 1-sigma level 0.042 Q1 1 0.9798 0.2095 0.7783 11.00000 0.05 0.24 Q2 1 -0.1152 0.8204 0.9692 11.00000 0.05 0.19 Q3 1 0.5015 0.2236 0.9243 11.00000 0.05 0.19 Q4 1 0.5485 0.5472 0.7394 11.00000 0.05 0.18 Q5 1 0.5744 0.7564 0.6299 11.00000 0.05 0.18 Q6 1 0.8214 0.4208 0.6094 11.00000 0.05 0.18 Q7 1 0.3373 0.2536 0.6826 11.00000 0.05 0.18 Q8 1 0.4801 0.2811 0.6898 11.00000 0.05 0.17 Q9 1 0.5748 0.3657 0.5077 11.00000 0.05 0.17 Q10 1 -0.0783 0.7545 1.0009 11.00000 0.05 0.17 Q11 1 0.3653 0.8745 0.7169 11.00000 0.05 0.17 Q12 1 0.5051 0.7602 0.6705 11.00000 0.05 0.17 Q13 1 0.0928 0.9164 0.7982 11.00000 0.05 0.17 Q14 1 0.7967 0.4268 0.6167 11.00000 0.05 0.17 Q15 1 0.3687 0.9991 0.6703 11.00000 0.05 0.17 Q16 1 0.3760 0.2770 0.8179 11.00000 0.05 0.17 Q17 1 0.4574 0.8154 0.6101 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23 6 -2.1923 -0.0025 1 23 7 1.8723 0.0003 1 23 8 1.7380 0.0004 1 23 9 2.6558 -0.0012 1 23 10 -4.3744 -0.0026 1 23 11 0.9968 -0.0002 1 23 12 -0.6867 -0.0014 1 23 13 -0.2498 0.0021 1 23 14 -3.1248 0.0022 1 23 15 1.8424 0.0011 1 23 16 0.7736 0.0032 1 23 17 2.2543 0.0025 1 23 18 0.0906 0.0022 1 24 0 -0.7158 -0.0017 1 24 1 -2.0374 0.0051 1 24 2 0.2314 -0.0011 1 24 3 3.9193 0.0012 1 24 4 2.5163 -0.0010 1 24 5 4.5578 -0.0004 1 24 6 0.9117 0.0012 1 24 7 0.8902 0.0041 1 24 8 -3.3497 -0.0007 1 24 9 2.0842 -0.0004 1 24 10 1.8466 -0.0043 1 24 11 2.9257 -0.0015 1 24 12 -3.9535 -0.0023 1 24 13 -0.2366 0.0007 1 24 14 -0.0785 -0.0003 1 24 15 0.7821 -0.0005 1 24 16 0.0041 0.0005 1 24 17 1.8634 -0.0032 1 25 0 0.5169 0.0011 1 25 1 2.9186 -0.0017 1 25 2 1.6688 -0.0000 1 25 3 0.6296 0.0020 1 25 4 -0.5845 0.0009 1 25 5 0.5327 -0.0021 1 25 6 -1.4037 -0.0006 1 25 7 1.6331 -0.0004 1 25 8 1.8506 0.0014 1 25 9 3.9077 0.0022 1 25 10 -3.1524 -0.0024 1 25 11 -0.1653 -0.0005 1 25 12 -0.6059 -0.0012 1 25 13 1.8874 0.0011 1 25 14 -1.3272 0.0040 1 25 15 1.4890 0.0003 1 26 0 -0.6568 -0.0007 1 26 1 -1.1961 0.0023 1 26 2 -0.2938 0.0023 1 26 3 3.4383 -0.0020 1 26 4 1.7343 0.0028 1 26 5 2.4604 -0.0025 1 26 6 -0.2599 -0.0002 1 26 7 0.3563 0.0023 1 26 8 -2.3151 0.0010 1 26 9 0.4702 -0.0013 1 26 10 1.1516 -0.0028 1 26 11 3.4505 -0.0017 1 26 12 -1.4922 -0.0004 1 27 5 2.0711 -0.0054 1 27 6 1.1999 -0.0004 2 -26 0 0.9219 0.0004 2 -26 1 0.9223 -0.0030 2 -25 0 0.1839 0.0027 2 -25 1 -3.1021 0.0003 2 -25 2 -0.8377 -0.0023 2 -25 3 -0.2367 -0.0009 2 -25 4 0.6982 -0.0012 2 -25 5 -0.4521 0.0005 2 -24 0 -0.2800 0.0025 2 -24 1 -0.0168 0.0019 2 -24 2 2.9733 0.0023 2 -24 3 -0.2506 0.0029 2 -24 4 1.1903 -0.0002 2 -24 5 1.8816 0.0001 2 -24 6 -0.2103 -0.0020 2 -24 7 0.2350 -0.0001 2 -23 0 0.4037 0.0041 2 -23 1 -4.3484 -0.0055 2 -23 2 -2.1300 -0.0051 2 -23 3 0.0592 -0.0010 2 -23 4 2.3973 -0.0021 2 -23 5 0.2767 0.0014 2 -23 6 0.6452 -0.0008 2 -23 7 1.7643 0.0002 2 -23 8 -0.6142 0.0010 2 -23 9 0.1484 0.0023 2 -22 0 -1.0880 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2 -19 4 7.8440 0.0011 2 -19 5 6.9280 -0.0010 2 -19 6 0.3482 0.0004 2 -19 7 1.3602 0.0011 2 -19 8 -0.0837 -0.0018 2 -19 9 0.4716 0.0019 2 -19 10 -0.3870 -0.0009 2 -19 11 2.3636 0.0005 2 -19 12 1.8467 -0.0010 2 -19 13 3.3594 -0.0006 2 -19 14 2.3029 0.0001 2 -19 15 2.5768 0.0011 2 -18 0 -0.8265 0.0039 2 -18 1 -0.9807 0.0006 2 -18 2 2.8969 0.0028 2 -18 3 3.7354 0.0001 2 -18 4 -0.8409 0.0021 2 -18 5 1.7028 -0.0012 2 -18 6 3.2268 0.0011 2 -18 7 4.8406 -0.0012 2 -18 8 -1.7724 -0.0017 2 -18 9 0.8120 0.0001 2 -18 10 -2.1686 -0.0022 2 -18 11 -1.7917 0.0022 2 -18 12 -3.0389 -0.0001 2 -18 13 0.0457 0.0010 2 -18 14 -3.7647 0.0006 2 -18 15 -1.7609 0.0012 2 -18 16 -1.3219 0.0012 2 -17 0 -2.0823 0.0014 2 -17 1 1.8967 0.0028 2 -17 2 -1.9441 0.0070 2 -17 3 1.5127 -0.0016 2 -17 4 4.8251 0.0007 2 -17 5 8.9946 -0.0016 2 -17 6 0.2605 -0.0009 2 -17 7 1.4594 0.0002 2 -17 8 -1.5100 -0.0010 2 -17 9 2.3853 -0.0001 2 -17 10 0.0658 -0.0013 2 -17 11 3.5997 0.0006 2 -17 12 1.6857 -0.0017 2 -17 13 3.0775 0.0005 2 -17 14 1.3116 -0.0002 2 -17 15 3.1693 0.0010 2 -17 16 -1.6820 0.0012 2 -17 17 -1.3288 0.0013 2 -16 0 0.7682 0.0034 2 -16 1 -1.8974 0.0039 2 -16 2 -2.3461 0.0037 2 -16 3 6.3957 0.0040 2 -16 4 0.5447 0.0030 2 -16 5 4.4616 0.0006 2 -16 6 0.7909 0.0010 2 -16 7 5.8544 -0.0000 2 -16 8 -2.1570 -0.0001 2 -16 9 0.3212 0.0001 2 -16 10 -4.5691 -0.0007 2 -16 11 -3.3255 0.0008 2 -16 12 -5.0887 -0.0007 2 -16 13 -0.4493 0.0004 2 -16 14 -3.0430 -0.0001 2 -16 15 -0.5421 -0.0004 2 -16 16 -0.8565 0.0017 2 -16 17 2.4651 -0.0001 2 -16 18 2.1055 -0.0001 2 -15 0 -6.4890 0.0010 2 -15 1 6.0984 -0.0007 2 -15 2 -0.1923 0.0000 2 -15 3 6.5489 0.0009 2 -15 4 -0.4309 -0.0008 2 -15 5 9.6714 0.0028 2 -15 6 0.6979 -0.0018 2 -15 7 4.5898 0.0011 2 -15 8 -1.5979 -0.0000 2 -15 9 3.2881 -0.0015 2 -15 10 0.7471 0.0006 2 -15 11 4.5565 0.0003 2 -15 12 1.2172 -0.0007 2 -15 13 2.5683 0.0006 2 -15 14 -0.5615 -0.0008 2 -15 15 1.6330 -0.0001 2 -15 16 -0.7758 0.0010 2 -15 17 -0.3432 -0.0011 2 -15 18 -0.2317 0.0009 2 -15 19 0.4455 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21 1.8987 0.0009 2 -12 0 -5.8877 0.0066 2 -12 1 4.8917 -0.0040 2 -12 2 -12.4988 0.0014 2 -12 3 8.6292 -0.0087 2 -12 4 2.0443 0.0023 2 -12 5 14.8792 -0.0013 2 -12 6 2.9781 -0.0005 2 -12 7 0.7470 -0.0003 2 -12 8 -6.1906 -0.0028 2 -12 9 0.5467 -0.0007 2 -12 10 -2.2210 0.0010 2 -12 11 -1.8807 -0.0012 2 -12 12 -0.6711 0.0006 2 -12 13 -0.8264 -0.0003 2 -12 14 -0.9624 -0.0007 2 -12 15 -1.2041 -0.0003 2 -12 16 0.7450 -0.0003 2 -12 17 -2.6226 -0.0006 2 -12 18 -0.0455 0.0004 2 -12 19 1.0414 -0.0006 2 -12 20 0.7749 -0.0001 2 -12 21 -3.4374 -0.0004 2 -12 22 -0.9185 -0.0009 2 -11 0 -12.9363 0.0103 2 -11 1 11.6678 -0.0013 2 -11 2 2.9578 0.0091 2 -11 3 16.5639 0.0026 2 -11 4 -0.1900 0.0013 2 -11 5 2.1985 -0.0032 2 -11 6 -3.8014 0.0010 2 -11 7 6.2727 0.0001 2 -11 8 4.9830 0.0000 2 -11 9 0.6219 0.0004 2 -11 10 -1.3201 -0.0003 2 -11 11 0.3061 -0.0008 2 -11 12 1.2485 -0.0002 2 -11 13 -0.8910 -0.0006 2 -11 14 1.2154 0.0002 2 -11 15 -1.6768 -0.0001 2 -11 16 -1.8359 0.0002 2 -11 17 -0.9139 -0.0002 2 -11 18 2.1903 0.0001 2 -11 19 -1.8302 -0.0000 2 -11 20 0.4624 -0.0006 2 -11 21 3.3190 0.0004 2 -11 22 1.9242 0.0013 2 -10 0 -7.2902 0.0009 2 -10 1 7.9487 0.0026 2 -10 2 -7.2990 0.0014 2 -10 3 8.2779 -0.0022 2 -10 4 6.5992 -0.0009 2 -10 5 16.2321 0.0025 2 -10 6 10.4764 -0.0002 2 -10 7 -1.5741 -0.0002 2 -10 8 -9.0578 -0.0012 2 -10 9 -3.2452 -0.0005 2 -10 10 2.0457 0.0008 2 -10 11 0.4177 -0.0001 2 -10 12 2.6327 0.0012 2 -10 13 -0.4851 -0.0001 2 -10 14 -2.3113 -0.0006 2 -10 15 -3.2008 0.0003 2 -10 16 -0.7172 -0.0005 2 -10 17 -2.0305 -0.0003 2 -10 18 -2.5944 0.0004 2 -10 19 0.7529 0.0004 2 -10 20 1.2219 0.0004 2 -10 21 -1.6648 0.0007 2 -10 22 -1.5784 -0.0003 2 -10 23 1.1260 0.0002 2 -9 0 -10.3888 0.0034 2 -9 1 5.1940 0.0038 2 -9 2 3.8916 -0.0017 2 -9 3 12.6976 0.0068 2 -9 4 5.3065 -0.0013 2 -9 5 -2.6019 -0.0005 2 -9 6 -5.8656 -0.0007 2 -9 7 1.1325 0.0004 2 -9 8 10.0220 -0.0014 2 -9 9 1.7672 0.0004 2 -9 10 -2.5548 -0.0011 2 -9 11 -3.3650 -0.0007 2 -9 12 -1.8436 0.0004 2 -9 13 -0.9289 -0.0008 2 -9 14 1.3221 0.0007 2 -9 15 2.3925 0.0002 2 -9 16 -2.4119 -0.0008 2 -9 17 -0.4051 0.0004 2 -9 18 1.7166 -0.0007 2 -9 19 0.4489 0.0002 2 -9 20 -2.4452 -0.0002 2 -9 21 1.9153 -0.0003 2 -9 22 0.2666 0.0012 2 -9 23 -0.9941 -0.0004 2 -9 24 -2.1223 0.0016 2 -8 0 -1.0986 0.0032 2 -8 1 11.8949 0.0021 2 -8 2 11.4005 0.0043 2 -8 3 14.7511 0.0060 2 -8 4 15.7871 -0.0026 2 -8 5 15.0362 0.0033 2 -8 6 16.6309 -0.0004 2 -8 7 -0.5117 0.0031 2 -8 8 -11.6443 -0.0003 2 -8 9 -7.4144 0.0011 2 -8 10 2.3296 -0.0004 2 -8 11 3.4907 0.0001 2 -8 12 1.9363 0.0008 2 -8 13 0.2884 -0.0012 2 -8 14 -7.4664 0.0001 2 -8 15 -5.2304 0.0004 2 -8 16 -2.6346 0.0001 2 -8 17 3.0132 0.0004 2 -8 18 -1.7056 0.0000 2 -8 19 2.4596 0.0006 2 -8 20 2.0850 -0.0006 2 -8 21 2.9201 0.0002 2 -8 22 -0.9005 -0.0004 2 -8 23 1.5365 -0.0011 2 -8 24 2.7465 0.0004 2 -7 0 -13.1104 0.0019 2 -7 1 -3.9236 0.0053 2 -7 2 1.4318 0.0003 2 -7 3 3.9337 0.0000 2 -7 4 9.0518 0.0003 2 -7 5 0.4091 0.0030 2 -7 6 -5.9847 0.0000 2 -7 7 -2.6620 0.0000 2 -7 8 10.6743 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-0.0003 2 -1 24 -4.7445 0.0001 2 -1 25 -4.8233 -0.0000 2 -1 26 -0.7862 0.0005 2 -1 27 0.7956 0.0013 2 0 0 101.4227 -0.0012 2 0 1 61.7045 0.0052 2 0 2 15.9933 0.0001 2 0 3 -49.8432 0.0038 2 0 4 44.1132 0.0006 2 0 5 -11.3284 0.0002 2 0 6 20.3003 -0.0041 2 0 7 -17.2269 -0.0023 2 0 8 20.6525 -0.0019 2 0 9 -20.8625 0.0019 2 0 10 6.1654 0.0017 2 0 11 -0.8561 -0.0006 2 0 12 0.6347 0.0006 2 0 13 -7.5315 -0.0004 2 0 14 2.6738 0.0005 2 0 15 6.0990 -0.0005 2 0 16 1.7755 -0.0004 2 0 17 5.6426 0.0010 2 0 18 12.0503 -0.0002 2 0 19 7.9382 0.0001 2 0 20 -1.8357 -0.0003 2 0 21 -3.2031 -0.0012 2 0 22 -2.0117 -0.0002 2 0 23 -0.9395 -0.0004 2 0 24 2.4773 -0.0005 2 0 25 2.7849 -0.0002 2 0 26 0.4037 -0.0007 2 0 27 -2.7291 -0.0004 2 1 0 -8.3961 0.0068 2 1 1 -40.1675 0.0026 2 1 2 96.5234 0.0114 2 1 3 59.7065 0.0106 2 1 4 59.1950 0.0049 2 1 5 -40.4135 0.0032 2 1 6 29.8089 0.0031 2 1 7 -25.1022 0.0019 2 1 8 12.8278 0.0008 2 1 9 -1.6773 -0.0019 2 1 10 10.4630 -0.0010 2 1 11 -17.8953 -0.0010 2 1 12 -10.6653 -0.0002 2 1 13 -4.9868 0.0006 2 1 14 -8.8675 0.0006 2 1 15 -9.4092 0.0002 2 1 16 -2.1373 -0.0003 2 1 17 1.1263 0.0007 2 1 18 -5.5346 0.0006 2 1 19 -3.8644 0.0011 2 1 20 0.8293 0.0004 2 1 21 0.5329 0.0002 2 1 22 -1.5051 -0.0000 2 1 23 -3.8171 -0.0002 2 1 24 -2.9308 0.0005 2 1 25 -5.9860 0.0006 2 1 26 -1.0068 0.0010 2 1 27 0.5777 -0.0007 2 2 0 74.1942 0.0048 2 2 1 39.0422 0.0030 2 2 2 45.2221 -0.0009 2 2 3 -77.9052 -0.0083 2 2 4 30.4575 0.0025 2 2 5 -5.3672 -0.0005 2 2 6 33.8084 0.0019 2 2 7 -13.8847 -0.0009 2 2 8 21.8498 -0.0008 2 2 9 -16.1330 0.0009 2 2 10 -5.7141 0.0005 2 2 11 2.8401 -0.0010 2 2 12 3.0557 0.0012 2 2 13 -4.1019 -0.0013 2 2 14 -2.2972 -0.0000 2 2 15 8.7243 0.0006 2 2 16 4.2145 -0.0009 2 2 17 1.1948 0.0009 2 2 18 4.5540 -0.0002 2 2 19 4.1244 0.0007 2 2 20 -1.7674 0.0003 2 2 21 -4.5088 -0.0003 2 2 22 -0.9067 0.0003 2 2 23 -2.2828 0.0004 2 2 24 2.4417 -0.0005 2 2 25 0.7806 -0.0003 2 2 26 1.3575 -0.0006 2 2 27 -3.0864 -0.0003 2 3 0 59.3064 0.0092 2 3 1 -26.0673 0.0061 2 3 2 76.8677 0.0160 2 3 3 46.3680 0.0121 2 3 4 60.0687 0.0054 2 3 5 -47.5601 -0.0045 2 3 6 4.3133 0.0002 2 3 7 -17.5027 -0.0002 2 3 8 0.7506 -0.0007 2 3 9 4.2334 0.0013 2 3 10 6.9292 -0.0013 2 3 11 -12.5834 -0.0010 2 3 12 -23.8146 -0.0004 2 3 13 -5.6135 -0.0011 2 3 14 -4.6051 0.0013 2 3 15 -5.4037 -0.0005 2 3 16 -3.7014 -0.0007 2 3 17 2.8323 0.0007 2 3 18 0.6863 -0.0008 2 3 19 -2.5602 0.0008 2 3 20 1.5385 -0.0004 2 3 21 -2.1995 -0.0002 2 3 22 0.7732 -0.0002 2 3 23 -4.4158 -0.0008 2 3 24 0.8820 0.0012 2 3 25 -5.6853 -0.0001 2 3 26 -0.4512 0.0002 2 3 27 -0.6011 -0.0016 2 4 0 32.5849 -0.0001 2 4 1 13.3893 -0.0027 2 4 2 59.8637 -0.0028 2 4 3 -45.6033 -0.0058 2 4 4 11.5481 -0.0001 2 4 5 6.3135 0.0027 2 4 6 25.8419 0.0033 2 4 7 -2.1288 0.0049 2 4 8 8.6142 0.0006 2 4 9 -5.0820 0.0012 2 4 10 -19.8097 -0.0012 2 4 11 0.3542 0.0002 2 4 12 3.7813 0.0017 2 4 13 1.1788 -0.0009 2 4 14 -7.9145 -0.0000 2 4 15 2.6232 0.0000 2 4 16 4.8884 -0.0003 2 4 17 -0.8536 0.0003 2 4 18 1.8169 0.0004 2 4 19 -0.9188 0.0009 2 4 20 0.4369 0.0004 2 4 21 -5.4804 0.0003 2 4 22 3.0962 0.0002 2 4 23 -3.8198 0.0002 2 4 24 3.2369 0.0006 2 4 25 -1.4272 0.0003 2 4 26 2.6392 0.0012 2 4 27 -2.9684 -0.0005 2 5 0 68.3855 0.0043 2 5 1 8.8849 0.0080 2 5 2 36.2098 0.0090 2 5 3 21.8723 0.0061 2 5 4 30.9518 0.0001 2 5 5 -28.8511 -0.0035 2 5 6 -14.3931 -0.0030 2 5 7 -3.1945 0.0002 2 5 8 -5.2690 -0.0021 2 5 9 7.4325 0.0028 2 5 10 5.0761 -0.0002 2 5 11 -4.2084 0.0004 2 5 12 -25.6727 0.0004 2 5 13 -11.1560 -0.0006 2 5 14 0.4615 -0.0002 2 5 15 1.1100 0.0001 2 5 16 0.5597 -0.0005 2 5 17 0.2777 0.0002 2 5 18 4.6261 -0.0011 2 5 19 -3.4371 -0.0005 2 5 20 3.7839 -0.0002 2 5 21 -4.8422 -0.0000 2 5 22 2.1028 0.0002 2 5 23 -5.4611 -0.0000 2 5 24 3.3024 0.0003 2 5 25 -5.7698 -0.0000 2 5 26 -1.2724 -0.0010 2 5 27 -2.0957 -0.0009 2 6 0 11.2633 -0.0017 2 6 1 5.1477 -0.0074 2 6 2 44.4054 -0.0007 2 6 3 3.4646 0.0014 2 6 4 3.9866 0.0015 2 6 5 9.8164 0.0031 2 6 6 8.1398 0.0022 2 6 7 -1.6746 0.0041 2 6 8 -2.0524 0.0010 2 6 9 -2.6038 0.0009 2 6 10 -19.1242 -0.0009 2 6 11 -9.1687 0.0010 2 6 12 2.7009 -0.0002 2 6 13 2.5160 -0.0000 2 6 14 -5.2779 -0.0007 2 6 15 -6.6093 0.0005 2 6 16 4.2148 -0.0001 2 6 17 -2.7822 -0.0002 2 6 18 4.9243 0.0007 2 6 19 -2.7739 -0.0003 2 6 20 2.7691 -0.0003 2 6 21 -5.9097 0.0008 2 6 22 4.9500 -0.0003 2 6 23 -1.7136 0.0004 2 6 24 3.3006 0.0004 2 6 25 -1.4259 0.0009 2 6 26 2.4283 0.0010 2 6 27 -1.4375 -0.0001 2 7 0 34.6856 0.0013 2 7 1 24.1596 0.0001 2 7 2 10.2943 0.0029 2 7 3 2.6392 -0.0019 2 7 4 4.5557 0.0002 2 7 5 -9.6064 0.0015 2 7 6 -7.4524 -0.0016 2 7 7 6.1253 0.0002 2 7 8 2.7966 0.0005 2 7 9 3.8068 0.0012 2 7 10 6.3267 0.0005 2 7 11 -1.7043 0.0005 2 7 12 -13.8530 0.0011 2 7 13 -14.3220 0.0016 2 7 14 3.0664 -0.0008 2 7 15 3.5050 0.0006 2 7 16 7.6438 0.0001 2 7 17 -2.7021 -0.0009 2 7 18 4.6183 -0.0001 2 7 19 -5.9151 -0.0011 2 7 20 3.3757 -0.0003 2 7 21 -4.2332 0.0003 2 7 22 0.7367 -0.0004 2 7 23 -5.5500 0.0005 2 7 24 0.6813 -0.0002 2 7 25 -3.9252 0.0005 2 7 26 -2.0804 0.0009 2 7 27 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0.0018 2 11 6 12.2791 0.0002 2 11 7 14.6112 0.0002 2 11 8 12.8111 -0.0003 2 11 9 2.6810 0.0001 2 11 10 0.0940 0.0010 2 11 11 -3.9114 0.0013 2 11 12 -1.7492 0.0003 2 11 13 -2.1630 -0.0009 2 11 14 0.2465 -0.0009 2 11 15 1.7772 -0.0002 2 11 16 3.9244 -0.0003 2 11 17 0.9223 -0.0012 2 11 18 -2.3902 0.0004 2 11 19 -5.0807 0.0007 2 11 20 -2.0018 0.0005 2 11 21 -0.7126 0.0000 2 11 22 1.3334 -0.0005 2 11 23 2.0096 0.0001 2 11 24 2.2595 -0.0019 2 11 25 2.2467 0.0002 2 11 26 0.6597 -0.0022 2 11 27 1.7560 0.0008 2 12 0 12.3058 0.0136 2 12 1 7.2750 0.0065 2 12 2 0.1490 0.0041 2 12 3 -4.8449 -0.0014 2 12 4 -9.8883 -0.0021 2 12 5 -11.0511 -0.0034 2 12 6 -12.9758 -0.0002 2 12 7 -13.7864 -0.0031 2 12 8 -10.0568 0.0003 2 12 9 -5.8477 0.0014 2 12 10 -3.0798 -0.0004 2 12 11 -4.0586 0.0004 2 12 12 -5.2688 -0.0007 2 12 13 -3.8924 0.0007 2 12 14 -0.6581 0.0014 2 12 15 1.9546 0.0003 2 12 16 2.0148 0.0012 2 12 17 -1.3464 -0.0000 2 12 18 0.0485 0.0006 2 12 19 1.3922 -0.0001 2 12 20 -0.8586 0.0006 2 12 21 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0.0009 14 13 5 2.3489 0.0005 14 13 6 5.7877 -0.0012 14 13 7 2.6693 -0.0017 14 13 8 0.6056 0.0002 14 13 9 0.8213 0.0008 14 13 10 -0.5210 0.0009 14 13 11 -1.3275 -0.0019 14 13 12 -3.9307 -0.0005 14 13 13 -2.0047 -0.0009 14 13 14 -2.4710 -0.0002 14 13 15 -1.2174 0.0025 14 13 16 0.8596 -0.0008 14 13 17 -1.9166 0.0006 14 13 18 1.1504 -0.0011 14 13 19 -0.1363 0.0018 14 13 20 1.7385 0.0019 14 13 21 -1.5060 0.0004 14 13 22 -0.5594 0.0007 14 13 23 -0.6293 0.0007 14 14 0 -0.7627 -0.0047 14 14 1 -0.2002 0.0008 14 14 2 0.9960 0.0004 14 14 3 -0.5523 0.0028 14 14 4 1.0506 0.0015 14 14 5 -1.1608 -0.0007 14 14 6 -0.6155 0.0013 14 14 7 -1.7666 -0.0013 14 14 8 1.6955 -0.0002 14 14 9 0.8473 -0.0014 14 14 10 -0.6577 -0.0004 14 14 11 0.9497 0.0002 14 14 12 0.5329 -0.0000 14 14 13 1.2323 0.0004 14 14 14 -1.6778 0.0002 14 14 15 -4.3695 -0.0001 14 14 16 -1.6196 -0.0004 14 14 17 -2.2228 -0.0003 14 14 18 3.3570 0.0007 14 14 19 0.6415 -0.0008 14 14 20 2.4115 0.0016 14 14 21 1.3201 0.0007 14 14 22 1.1916 0.0032 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10 2.9446 0.0010 18 1 11 3.8867 0.0003 18 1 12 1.8259 -0.0010 18 1 13 1.3015 -0.0018 18 1 14 -0.7947 0.0006 18 1 15 -0.7451 0.0007 18 1 16 -0.2574 0.0008 18 1 17 -0.6932 0.0002 18 1 18 1.8889 -0.0002 18 2 0 0.9380 -0.0010 18 2 1 -0.1952 -0.0019 18 2 2 -0.7850 0.0002 18 2 3 0.3894 -0.0022 18 2 4 -3.5546 0.0007 18 2 5 -0.9255 -0.0014 18 2 6 -1.8398 -0.0002 18 2 7 0.3677 0.0016 18 2 8 -0.6730 -0.0008 18 2 9 1.6806 -0.0004 18 2 10 -1.4967 0.0003 18 2 11 -1.6578 -0.0011 18 2 12 -2.1662 0.0015 18 2 13 0.8145 0.0010 18 2 14 0.9538 -0.0006 18 2 15 1.0169 -0.0005 18 2 16 0.5896 0.0003 18 2 17 -1.4071 -0.0005 18 2 18 -1.5060 0.0012 18 3 0 0.6835 -0.0021 18 3 1 1.0506 0.0023 18 3 2 -0.5544 -0.0025 18 3 3 2.6064 0.0005 18 3 4 1.2225 0.0005 18 3 5 3.0110 0.0004 18 3 6 0.3728 -0.0005 18 3 7 2.6713 -0.0004 18 3 8 1.6420 -0.0006 18 3 9 1.4249 0.0004 18 3 10 1.2667 0.0001 18 3 11 2.4512 0.0001 18 3 12 0.0665 -0.0014 18 3 13 -0.4175 -0.0007 18 3 14 -2.3616 -0.0005 18 3 15 -0.9369 0.0019 18 3 16 -1.2054 0.0005 18 3 17 -1.1218 0.0001 18 3 18 0.5787 0.0003 18 4 0 -0.9224 -0.0041 18 4 1 -0.0287 -0.0002 18 4 2 -1.0953 -0.0054 18 4 3 -1.9829 0.0014 18 4 4 -4.4486 -0.0010 18 4 5 -1.4403 0.0004 18 4 6 -1.9761 0.0002 18 4 7 0.8514 -0.0000 18 4 8 -0.7281 -0.0004 18 4 9 0.7588 -0.0006 18 4 10 0.3015 -0.0000 18 4 11 -0.0984 0.0004 18 4 12 -0.9969 -0.0004 18 4 13 1.0266 0.0017 18 4 14 0.2979 -0.0016 18 4 15 1.5470 0.0002 18 4 16 -0.7126 0.0006 18 4 17 -1.3022 0.0007 18 4 18 -3.1608 0.0012 18 5 0 0.8775 -0.0035 18 5 1 2.3537 0.0069 18 5 2 -1.2434 -0.0043 18 5 3 3.3243 -0.0005 18 5 4 1.8792 -0.0012 18 5 5 2.8223 -0.0004 18 5 6 1.7183 -0.0001 18 5 7 4.4641 -0.0014 18 5 8 3.4721 -0.0009 18 5 9 3.4973 -0.0002 18 5 10 2.0969 0.0001 18 5 11 -0.4131 -0.0000 18 5 12 -1.0992 -0.0012 18 5 13 -2.2877 0.0011 18 5 14 -2.7307 -0.0007 18 5 15 -1.3899 0.0023 18 5 16 -1.7335 -0.0010 18 5 17 0.3865 -0.0014 18 5 18 -0.2761 -0.0012 18 6 0 -1.6149 -0.0019 18 6 1 -0.6613 0.0009 18 6 2 -0.5021 -0.0047 18 6 3 0.6183 0.0020 18 6 4 -5.7189 -0.0008 18 6 5 -1.3284 -0.0014 18 6 6 -2.3919 0.0010 18 6 7 0.2982 -0.0015 18 6 8 0.2932 0.0010 18 6 9 0.6587 -0.0003 18 6 10 -0.3012 0.0006 18 6 11 -0.1008 0.0011 18 6 12 0.8749 0.0005 18 6 13 -1.4675 0.0002 18 6 14 -0.8473 -0.0005 18 6 15 -0.8425 -0.0005 18 6 16 0.2469 0.0012 18 6 17 -1.7639 0.0016 18 6 18 -3.6783 0.0006 18 7 1 3.7096 0.0019 18 7 2 -1.4722 -0.0017 18 7 3 2.1991 -0.0018 18 7 4 0.1390 -0.0017 18 7 5 4.1141 -0.0002 18 7 6 0.7458 0.0008 18 7 7 6.0261 -0.0004 18 7 8 3.9259 -0.0009 18 7 9 3.2186 -0.0007 18 7 10 2.1958 0.0029 18 7 11 -2.0263 0.0005 18 7 12 -2.2286 0.0007 18 7 13 -4.5471 0.0007 18 7 14 -0.4817 -0.0000 18 7 15 -2.7447 0.0012 18 7 16 -0.9261 0.0004 18 7 17 -0.9764 -0.0030 18 7 18 0.8510 -0.0021 18 8 1 0.0745 0.0015 18 8 2 -2.0105 -0.0009 18 8 3 3.8612 -0.0003 18 8 4 -4.0638 -0.0005 18 8 5 -1.2178 0.0007 18 8 6 -2.7061 0.0003 18 8 7 -0.4040 0.0001 18 8 8 0.2582 0.0020 18 8 9 1.3456 0.0018 18 8 10 0.1167 0.0007 18 8 11 -1.1424 -0.0010 18 8 12 2.1615 0.0011 18 8 13 -1.3154 -0.0008 18 8 14 0.3275 0.0003 18 8 15 -3.0910 -0.0005 18 8 16 2.0501 0.0008 18 8 17 -0.8194 -0.0005 18 9 2 -1.0712 0.0011 18 9 3 1.2303 0.0003 18 9 4 -1.8505 -0.0006 18 9 5 3.0812 -0.0001 18 9 6 0.8079 0.0001 18 9 7 2.7724 0.0027 18 9 8 4.8231 -0.0005 18 9 9 0.8927 -0.0015 18 9 10 0.7680 0.0026 18 9 11 -2.9433 0.0022 18 9 12 -1.5382 0.0001 18 9 13 -3.9602 -0.0007 18 9 14 0.2861 -0.0020 18 9 15 -1.8036 -0.0000 18 9 16 -0.1713 0.0008 18 9 17 -2.0145 -0.0016 18 10 4 -0.7267 -0.0009 18 10 5 -1.2732 0.0033 18 10 6 -0.7720 0.0030 18 10 7 -1.8289 0.0011 18 10 8 1.7461 0.0020 18 10 9 -0.8345 0.0033 18 10 10 2.5550 0.0006 18 10 11 -0.2586 -0.0031 18 10 12 1.1896 -0.0012 18 10 13 0.3028 0.0012 18 10 14 1.2671 -0.0001 18 10 15 -1.2194 0.0007 18 10 16 0.7546 0.0001 18 11 5 0.3781 -0.0013 18 11 6 1.5616 -0.0006 18 11 7 -0.9999 0.0020 18 11 8 3.9291 0.0009 18 11 9 0.0470 -0.0024 18 11 10 0.9710 -0.0005 18 11 11 -2.8574 0.0021 18 11 12 -0.4724 -0.0002 18 11 13 0.3380 -0.0031 18 11 14 0.2071 -0.0039 18 11 15 0.6302 0.0000 18 12 8 1.9845 0.0009 18 12 9 -1.7630 0.0021 18 12 10 1.6843 0.0021 18 12 11 1.0357 -0.0033 18 12 12 -0.2210 -0.0024 19 -4 6 1.2544 0.0001 19 -4 7 1.0515 -0.0014 19 -4 8 0.5057 0.0035 19 -4 9 -2.0616 -0.0024 19 -3 4 -1.0149 -0.0013 19 -3 5 -0.4801 -0.0011 19 -3 6 0.3931 0.0033 19 -3 7 -1.7701 -0.0015 19 -3 8 -2.9518 0.0011 19 -3 9 -1.0223 -0.0010 19 -3 10 -1.3538 0.0014 19 -3 11 0.5792 -0.0009 19 -2 4 -1.1762 -0.0017 19 -2 5 0.8423 0.0012 19 -2 6 -1.5651 0.0005 19 -2 7 1.5449 0.0003 19 -2 8 0.2662 0.0017 19 -2 9 0.4671 -0.0012 19 -2 10 -2.3404 -0.0007 19 -2 11 -0.8883 -0.0019 19 -2 12 -1.5559 -0.0004 19 -1 3 -0.4376 -0.0009 19 -1 4 -1.5993 -0.0020 19 -1 5 -0.9055 0.0001 19 -1 6 -2.0756 -0.0008 19 -1 7 -0.3425 0.0006 19 -1 8 -5.1427 0.0010 19 -1 9 -1.8366 0.0002 19 -1 10 -1.7553 0.0007 19 -1 11 -0.0573 0.0010 19 -1 12 -0.7645 -0.0016 19 -1 13 -2.2048 -0.0006 19 0 3 2.8095 0.0001 19 0 4 -1.8447 -0.0000 19 0 5 2.4758 -0.0000 19 0 6 -1.1826 0.0004 19 0 7 1.6248 0.0018 19 0 8 0.1906 -0.0019 19 0 9 1.0557 -0.0013 19 0 10 -1.0754 -0.0014 19 0 11 -2.2505 -0.0008 19 0 12 -0.6681 0.0011 19 0 13 -1.5698 0.0026 19 0 14 1.5215 -0.0012 19 1 3 -0.9169 -0.0007 19 1 4 -1.6879 0.0004 19 1 5 -0.1352 -0.0005 19 1 6 -3.8002 -0.0002 19 1 7 -0.5276 -0.0007 19 1 8 -2.7106 0.0010 19 1 9 -2.4151 0.0007 19 1 10 0.9692 -0.0004 19 1 11 -0.5205 -0.0001 19 1 12 1.1251 -0.0018 19 1 13 -2.5371 -0.0022 19 1 14 -0.9231 0.0003 19 2 3 3.6001 -0.0019 19 2 4 0.0206 0.0025 19 2 5 3.5923 -0.0009 19 2 6 0.9977 -0.0010 19 2 7 2.2905 0.0004 19 2 8 0.0102 -0.0014 19 2 9 -0.5415 -0.0013 19 2 10 -0.3253 0.0008 19 2 11 -4.2991 0.0000 19 2 12 -0.4246 0.0026 19 2 13 -1.6996 0.0027 19 2 14 0.7145 -0.0008 19 3 3 -0.2611 0.0020 19 3 4 -3.0101 -0.0001 19 3 5 -0.8096 -0.0003 19 3 6 -3.3747 0.0001 19 3 7 -1.8997 -0.0008 19 3 8 -0.6339 -0.0003 19 3 9 -2.5232 -0.0000 19 3 10 1.1396 -0.0006 19 3 11 -0.3274 -0.0009 19 3 12 1.6487 -0.0003 19 3 13 -1.6309 -0.0006 19 3 14 -1.2867 0.0006 19 3 15 -0.2031 0.0037 19 4 4 1.4093 -0.0009 19 4 5 4.6159 0.0013 19 4 6 3.2854 -0.0008 19 4 7 1.9349 -0.0004 19 4 8 0.5825 0.0001 19 4 9 -2.5988 0.0003 19 4 10 -0.6077 0.0007 19 4 11 -4.0311 0.0006 19 4 12 -1.6103 -0.0005 19 4 13 -0.5831 0.0009 19 4 14 0.0106 -0.0029 19 5 4 -2.4250 -0.0006 19 5 5 -3.2423 0.0017 19 5 6 -2.1195 0.0001 19 5 7 -3.0854 -0.0014 19 5 8 -0.1119 -0.0004 19 5 9 -2.8600 0.0001 19 5 10 0.2631 -0.0002 19 5 11 -0.6759 0.0004 19 5 12 1.3614 -0.0011 19 5 13 0.3867 0.0021 19 5 14 -0.9807 -0.0005 19 6 5 2.2233 -0.0006 19 6 6 3.9632 0.0016 19 6 7 0.4243 -0.0012 19 6 8 0.7370 0.0013 19 6 9 -2.4925 0.0003 19 6 10 -2.1836 -0.0011 19 6 11 -2.0106 -0.0006 19 6 12 -0.7440 -0.0025 19 6 13 0.0040 -0.0010 19 6 14 0.0391 -0.0033 19 7 6 -1.6782 0.0015 19 7 7 -1.5095 -0.0026 19 7 8 -0.7151 -0.0007 19 7 9 -1.7218 -0.0011 19 7 10 -0.6607 0.0007 19 7 11 0.7321 -0.0000 19 7 12 0.9031 -0.0015 19 7 13 1.1315 0.0003 19 8 8 -0.8112 -0.0002 19 8 9 0.0412 -0.0002 19 8 10 -2.9860 -0.0015 19 8 11 -0.8001 -0.0029 0 0 0 0.0 0.0 ; _shelx_fab_checksum 66086 _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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1A C -0.07835(17) 0.56133(12) 0.99458(13) 0.0473(7) Uani 1 1 d . . . . . H1A H -0.074522 0.529121 1.025438 0.057 Uiso 1 1 calc R U . . . N1A N 0.02504(12) 0.79435(9) 0.83230(8) 0.0323(5) Uani 1 1 d . . . . . B1A B 0.10209(17) 0.79186(12) 0.85035(12) 0.0319(6) Uani 1 1 d . . . . . B2B B 0.45167(16) 0.30298(12) 0.73775(11) 0.0276(6) Uani 1 1 d . . . . . B1B B 0.81984(17) 0.29648(12) 0.65113(12) 0.0314(6) Uani 1 1 d . . . . . C1B C 1.12883(19) 0.19857(14) 0.47853(14) 0.0559(8) Uani 1 1 d . . . . . H1B H 1.168787 0.210131 0.440517 0.067 Uiso 1 1 calc R U . . . N1B N 0.88717(12) 0.30343(8) 0.59462(8) 0.0330(5) Uani 1 1 d . . . . . C2A C -0.14612(18) 0.56418(12) 0.97319(12) 0.0477(7) Uani 1 1 d . . . . . H2A H -0.186958 0.533403 0.988130 0.057 Uiso 1 1 calc R U . . . N2A N 0.10087(12) 0.73447(8) 0.88991(8) 0.0321(5) Uani 1 1 d . . . . . B2A B 0.46741(17) 0.80085(12) 0.73730(12) 0.0283(6) Uani 1 1 d . . . . . C2B C 1.13631(18) 0.14371(14) 0.51016(13) 0.0527(8) Uani 1 1 d . . . . . H2B H 1.181041 0.117619 0.494143 0.063 Uiso 1 1 calc R U . . . N2B N 0.82919(12) 0.23581(8) 0.68199(8) 0.0316(5) Uani 1 1 d . . . . . C3A C -0.15566(16) 0.61292(12) 0.92878(12) 0.0428(7) Uani 1 1 d . . . . . N3A N 0.16424(12) 0.83765(8) 0.83502(8) 0.0308(5) Uani 1 1 d . . . . . C3B C 1.07762(17) 0.12449(12) 0.56750(13) 0.0460(7) Uani 1 1 d . . . . . N3B N 0.75804(12) 0.34070(8) 0.67336(8) 0.0302(4) Uani 1 1 d . . . . . C4A C -0.22348(18) 0.62430(13) 0.90313(12) 0.0490(7) Uani 1 1 d . . . . . H4A H -0.267020 0.595773 0.913660 0.059 Uiso 1 1 calc R U . . . N4A N 0.24769(14) 0.92848(10) 0.93999(9) 0.0424(5) Uani 1 1 d . . . . . C4B C 1.07788(18) 0.06998(13) 0.60750(14) 0.0502(7) Uani 1 1 d . . . . . H4B H 1.119139 0.040065 0.595711 0.060 Uiso 1 1 calc R U . . . N4B N 0.71000(14) 0.42110(10) 0.82030(9) 0.0442(5) Uani 1 1 d . . . . . C5A C -0.22629(17) 0.67565(14) 0.86372(12) 0.0499(7) Uani 1 1 d . . . . . H5A H -0.272660 0.682091 0.847892 0.060 Uiso 1 1 calc R U . . . N5A N 0.32549(14) 1.01015(9) 0.70712(10) 0.0421(5) Uani 1 1 d . . . . . C5B C 1.02057(18) 0.05953(12) 0.66223(14) 0.0493(7) Uani 1 1 d . . . . . H5B H 1.024032 0.022932 0.688313 0.059 Uiso 1 1 calc R U . . . N5B N 0.57052(14) 0.51715(9) 0.65546(10) 0.0469(6) Uani 1 1 d . . . . . C6A C -0.16254(16) 0.72040(13) 0.84505(12) 0.0441(7) Uani 1 1 d . . . . . H6A H -0.167095 0.756157 0.818152 0.053 Uiso 1 1 calc R U . . . N6A N 0.40486(11) 0.83948(8) 0.76895(8) 0.0291(4) Uani 1 1 d . . . . . C7A C -0.09490(15) 0.71033(11) 0.86694(11) 0.0361(6) Uani 1 1 d . . . . . N7A N 0.54281(12) 0.77549(8) 0.75228(8) 0.0297(4) Uani 1 1 d . . . . . C6B C 0.95440(17) 0.10215(12) 0.68226(13) 0.0444(7) Uani 1 1 d . . . . . H6B H 0.914717 0.093902 0.720801 0.053 Uiso 1 1 calc R U . . . N6B N 0.51666(11) 0.34049(8) 0.73889(8) 0.0281(4) Uani 1 1 d . . . . . C8A C -0.09308(16) 0.65639(11) 0.90838(11) 0.0386(6) Uani 1 1 d . . . . . N8A N 0.47122(12) 0.78238(8) 0.68229(8) 0.0295(4) Uani 1 1 d . . . . . C7B C 0.95034(16) 0.15445(11) 0.64449(11) 0.0369(6) Uani 1 1 d . . . . . N7B N 0.38497(12) 0.27231(8) 0.78849(8) 0.0292(4) Uani 1 1 d . . . . . C9A C -0.02009(16) 0.65192(11) 0.92837(11) 0.0374(6) Uani 1 1 d . . . . . C8B C 1.01351(16) 0.16537(12) 0.58794(12) 0.0397(6) Uani 1 1 d . . . . . N8B N 0.43731(12) 0.28979(8) 0.68533(8) 0.0285(4) Uani 1 1 d . . . . . C10A C -0.01341(17) 0.60480(11) 0.97235(12) 0.0430(7) Uani 1 1 d . . . . . H10A H 0.033503 0.601371 0.987519 0.052 Uiso 1 1 calc R U . . . C9B C 1.00563(16) 0.22276(11) 0.55499(12) 0.0401(6) Uani 1 1 d . . . . . C11A C 0.02676(15) 0.70617(11) 0.89447(11) 0.0341(6) Uani 1 1 d . . . . . C10B C 1.06341(17) 0.23972(13) 0.49995(12) 0.0493(7) Uani 1 1 d . . . . . H10B H 1.059670 0.278110 0.476757 0.059 Uiso 1 1 calc R U . . . C12A C -0.01716(15) 0.74055(11) 0.86100(10) 0.0334(6) Uani 1 1 d . . . . . C11B C 0.93138(15) 0.24918(11) 0.59395(11) 0.0347(6) Uani 1 1 d . . . . . C13A C -0.01905(15) 0.84366(11) 0.80630(11) 0.0340(6) Uani 1 1 d . . . . . C12B C 0.89868(15) 0.20971(11) 0.64473(11) 0.0336(6) Uani 1 1 d . . . . . C14A C -0.00556(15) 0.85593(11) 0.74501(11) 0.0377(6) Uani 1 1 d . . . . . C13B C 0.92698(15) 0.35365(11) 0.55016(11) 0.0354(6) Uani 1 1 d . . . . . C15A C -0.05074(17) 0.90395(12) 0.72216(13) 0.0485(7) Uani 1 1 d . . . . . H15A H -0.042758 0.913362 0.680732 0.058 Uiso 1 1 calc R U . . . C14B C 0.99596(16) 0.38019(11) 0.55811(11) 0.0368(6) Uani 1 1 d . . . . . C16A C -0.10697(17) 0.93805(12) 0.75897(15) 0.0523(8) Uani 1 1 d . . . . . H16A H -0.137340 0.970379 0.742709 0.063 Uiso 1 1 calc R U . . . C15B C 1.04010(16) 0.42389(11) 0.51148(12) 0.0419(7) Uani 1 1 d . . . . . H15B H 1.087278 0.442365 0.514857 0.050 Uiso 1 1 calc R U . . . C17A C -0.11873(17) 0.92519(12) 0.81855(14) 0.0499(7) Uani 1 1 d . . . . . H17A H -0.157155 0.949132 0.843161 0.060 Uiso 1 1 calc R U . . . C16B C 1.01664(18) 0.44071(12) 0.46081(12) 0.0458(7) Uani 1 1 d . . . . . H16B H 1.048183 0.470213 0.429477 0.055 Uiso 1 1 calc R U . . . C18A C -0.07610(16) 0.87808(12) 0.84420(12) 0.0417(6) Uani 1 1 d . . . . . C17B C 0.94788(18) 0.41527(12) 0.45489(12) 0.0473(7) Uani 1 1 d . . . . . H17B H 0.932062 0.428135 0.419769 0.057 Uiso 1 1 calc R U . . . C19A C -0.09208(17) 0.86538(14) 0.91074(12) 0.0509(7) Uani 1 1 d . . . . . H19A H -0.050622 0.833667 0.919912 0.061 Uiso 1 1 calc R U . . . C18B C 0.90109(17) 0.37106(12) 0.49937(11) 0.0410(6) Uani 1 1 d . . . . . C20A C -0.18145(19) 0.84155(15) 0.94374(14) 0.0619(8) Uani 1 1 d . . . . . H20A H -0.188393 0.830867 0.986281 0.093 Uiso 1 1 calc R U . . . H20B H -0.189721 0.806125 0.929302 0.093 Uiso 1 1 calc R U . . . H20C H -0.223508 0.872379 0.936778 0.093 Uiso 1 1 calc R U . . . C19B C 0.82843(18) 0.34094(13) 0.49168(11) 0.0488(7) Uani 1 1 d . . . . . H19B H 0.788037 0.327145 0.532021 0.059 Uiso 1 1 calc R U . . . C21A C -0.0792(2) 0.91976(16) 0.93450(15) 0.0694(10) Uani 1 1 d . . . . . H21A H -0.089221 0.908702 0.977394 0.104 Uiso 1 1 calc R U . . . H21B H -0.119121 0.951641 0.926124 0.104 Uiso 1 1 calc R U . . . H21C H -0.020871 0.933803 0.915229 0.104 Uiso 1 1 calc R U . . . C20B C 0.8615(2) 0.28539(15) 0.46445(14) 0.0671(9) Uani 1 1 d . . . . . H20D H 0.814240 0.266157 0.459302 0.101 Uiso 1 1 calc R U . . . H20E H 0.887224 0.257356 0.490814 0.101 Uiso 1 1 calc R U . . . H20F H 0.904211 0.297214 0.425848 0.101 Uiso 1 1 calc R U . . . C22A C 0.05384(17) 0.81728(12) 0.70460(11) 0.0428(6) Uani 1 1 d . . . . . H22A H 0.102698 0.804591 0.720474 0.051 Uiso 1 1 calc R U . . . C21B C 0.7790(2) 0.38211(17) 0.45525(13) 0.0708(10) Uani 1 1 d . . . . . H21D H 0.726278 0.362834 0.459009 0.106 Uiso 1 1 calc R U . . . H21E H 0.813533 0.390196 0.413533 0.106 Uiso 1 1 calc R U . . . H21F H 0.765414 0.419749 0.469805 0.106 Uiso 1 1 calc R U . . . C23A C 0.0097(2) 0.76086(13) 0.70541(13) 0.0548(8) Uani 1 1 d . . . . . H23A H 0.049124 0.736770 0.679244 0.082 Uiso 1 1 calc R U . . . H23B H -0.040092 0.771939 0.691613 0.082 Uiso 1 1 calc R U . . . H23C H -0.008444 0.737662 0.745886 0.082 Uiso 1 1 calc R U . . . C22B C 1.02330(16) 0.36244(12) 0.61354(12) 0.0419(6) Uani 1 1 d . . . . . H22B H 0.983179 0.331502 0.641618 0.050 Uiso 1 1 calc R U . . . C24A C 0.09010(19) 0.84967(15) 0.64053(12) 0.0570(8) Uani 1 1 d . . . . . H24A H 0.136171 0.825513 0.619163 0.085 Uiso 1 1 calc R U . . . H24B H 0.112176 0.888378 0.639938 0.085 Uiso 1 1 calc R U . . . H24C H 0.045229 0.855912 0.621368 0.085 Uiso 1 1 calc R U . . . C23B C 1.01924(18) 0.41505(13) 0.64476(12) 0.0496(7) Uani 1 1 d . . . . . H23D H 1.036348 0.401361 0.680616 0.074 Uiso 1 1 calc R U . . . H23E H 0.961063 0.431129 0.655551 0.074 Uiso 1 1 calc R U . . . H23F H 1.057717 0.446286 0.618052 0.074 Uiso 1 1 calc R U . . . C25A C 0.14626(15) 0.71232(11) 0.93211(10) 0.0332(6) Uani 1 1 d . . . . . C24B C 1.11306(18) 0.33489(13) 0.60066(14) 0.0536(8) Uani 1 1 d . . . . . H24D H 1.126097 0.320589 0.638003 0.080 Uiso 1 1 calc R U . . . H24E H 1.154247 0.365121 0.575269 0.080 Uiso 1 1 calc R U . . . H24F H 1.116174 0.301358 0.580493 0.080 Uiso 1 1 calc R U . . . C26A C 0.20295(15) 0.66395(11) 0.92290(11) 0.0365(6) Uani 1 1 d . . . . . C25B C 0.79761(15) 0.20968(11) 0.74393(10) 0.0337(6) Uani 1 1 d . . . . . C27A C 0.24122(17) 0.64050(12) 0.96674(12) 0.0456(7) Uani 1 1 d . . . . . H27A H 0.279070 0.607231 0.962024 0.055 Uiso 1 1 calc R U . . . C26B C 0.82961(16) 0.23002(11) 0.78424(11) 0.0362(6) Uani 1 1 d . . . . . C28A C 0.22480(19) 0.66497(13) 1.01669(12) 0.0506(7) Uani 1 1 d . . . . . H28A H 0.251302 0.648512 1.046132 0.061 Uiso 1 1 calc R U . . . C27B C 0.80211(18) 0.20058(12) 0.84310(12) 0.0455(7) Uani 1 1 d . . . . . H27B H 0.821588 0.213670 0.871465 0.055 Uiso 1 1 calc R U . . . C29A C 0.16996(18) 0.71334(13) 1.02415(12) 0.0471(7) Uani 1 1 d . . . . . H29A H 0.160243 0.730212 1.058478 0.057 Uiso 1 1 calc R U . . . C28B C 0.7479(2) 0.15336(12) 0.86144(12) 0.0513(7) Uani 1 1 d . . . . . H28B H 0.731776 0.133456 0.901675 0.062 Uiso 1 1 calc R U . . . C30A C 0.12880(16) 0.73785(12) 0.98287(11) 0.0391(6) Uani 1 1 d . . . . . C29B C 0.71659(18) 0.13469(12) 0.82100(12) 0.0473(7) Uani 1 1 d . . . . . H29B H 0.678639 0.102157 0.833974 0.057 Uiso 1 1 calc R U . . . C31A C 0.06165(16) 0.78719(12) 0.99520(11) 0.0425(6) Uani 1 1 d . . . . . H31A H 0.059453 0.810980 0.956128 0.051 Uiso 1 1 calc R U . . . C30B C 0.74004(17) 0.16296(11) 0.76175(11) 0.0382(6) Uani 1 1 d . . . . . C32A C -0.02602(18) 0.75946(14) 1.02765(13) 0.0569(8) Uani 1 1 d . . . . . H32A H -0.069278 0.791262 1.033277 0.085 Uiso 1 1 calc R U . . . H32B H -0.025890 0.735999 1.066331 0.085 Uiso 1 1 calc R U . . . H32C H -0.038842 0.733428 1.004047 0.085 Uiso 1 1 calc R U . . . C31B C 0.70270(17) 0.14324(12) 0.71930(11) 0.0419(6) Uani 1 1 d . . . . . H31B H 0.723493 0.171006 0.680280 0.050 Uiso 1 1 calc R U . . . C33A C 0.07985(18) 0.83032(13) 1.03037(12) 0.0516(7) Uani 1 1 d . . . . . H33A H 0.040080 0.864333 1.030475 0.077 Uiso 1 1 calc R U . . . H33B H 0.138157 0.844612 1.011973 0.077 Uiso 1 1 calc R U . . . H33C H 0.072995 0.809646 1.071201 0.077 Uiso 1 1 calc R U . . . C32B C 0.60558(18) 0.14870(13) 0.74028(12) 0.0516(7) Uani 1 1 d . . . . . H32D H 0.582560 0.136835 0.711567 0.077 Uiso 1 1 calc R U . . . H32E H 0.588832 0.190159 0.743698 0.077 Uiso 1 1 calc R U . . . H32F H 0.583241 0.122608 0.778977 0.077 Uiso 1 1 calc R U . . . C34A C 0.22483(16) 0.63730(11) 0.86757(11) 0.0404(6) Uani 1 1 d . . . . . H34A H 0.190468 0.658990 0.842131 0.048 Uiso 1 1 calc R U . . . C33B C 0.7294(2) 0.08039(13) 0.70902(14) 0.0606(8) Uani 1 1 d . . . . . H33D H 0.702116 0.070073 0.681770 0.091 Uiso 1 1 calc R U . . . H33E H 0.711963 0.052198 0.746849 0.091 Uiso 1 1 calc R U . . . H33F H 0.791190 0.078324 0.691815 0.091 Uiso 1 1 calc R U . . . C35A C 0.2042(2) 0.57130(12) 0.88082(14) 0.0570(8) Uani 1 1 d . . . . . H35A H 0.217705 0.556675 0.843561 0.086 Uiso 1 1 calc R U . . . H35B H 0.143669 0.565795 0.902283 0.086 Uiso 1 1 calc R U . . . H35C H 0.237985 0.548924 0.905150 0.086 Uiso 1 1 calc R U . . . C34B C 0.89466(16) 0.27925(12) 0.76420(11) 0.0397(6) Uani 1 1 d . . . . . H34B H 0.886869 0.305280 0.727597 0.048 Uiso 1 1 calc R U . . . C36A C 0.31836(17) 0.64633(12) 0.83263(12) 0.0468(7) Uani 1 1 d . . . . . H36A H 0.330914 0.630530 0.796070 0.070 Uiso 1 1 calc R U . . . H36B H 0.353448 0.625235 0.856593 0.070 Uiso 1 1 calc R U . . . H36C H 0.330866 0.689041 0.822748 0.070 Uiso 1 1 calc R U . . . C35B C 0.88847(18) 0.31883(12) 0.80843(12) 0.0466(7) Uani 1 1 d . . . . . H35D H 0.928746 0.351548 0.790087 0.070 Uiso 1 1 calc R U . . . H35E H 0.901993 0.295298 0.843150 0.070 Uiso 1 1 calc R U . . . H35F H 0.830648 0.335293 0.820704 0.070 Uiso 1 1 calc R U . . . C37A C 0.13597(15) 0.89652(10) 0.84126(11) 0.0347(6) Uani 1 1 d . . . . . H37A H 0.090988 0.913168 0.826211 0.042 Uiso 1 1 calc R U . . . C36B C 0.98377(18) 0.25190(14) 0.74758(14) 0.0563(8) Uani 1 1 d . . . . . H36D H 1.025783 0.283474 0.736239 0.084 Uiso 1 1 calc R U . . . H36E H 0.991563 0.231680 0.714216 0.084 Uiso 1 1 calc R U . . . H36F H 0.991257 0.222956 0.781605 0.084 Uiso 1 1 calc R U . . . C38A C 0.17006(15) 0.92964(11) 0.86750(11) 0.0358(6) Uani 1 1 d . . . . . C37B C 0.78681(15) 0.39866(11) 0.66773(11) 0.0353(6) Uani 1 1 d . . . . . H37B H 0.825507 0.416531 0.631085 0.042 Uiso 1 1 calc R U . . . C39A C 0.14305(18) 0.99363(11) 0.87066(12) 0.0454(7) Uani 1 1 d . . . . . H39A H 0.085975 1.000869 0.865445 0.054 Uiso 1 1 calc R U . . . H39B H 0.183345 1.020660 0.838395 0.054 Uiso 1 1 calc R U . . . C38B C 0.76207(15) 0.42959(11) 0.71164(11) 0.0363(6) Uani 1 1 d . . . . . C40A C 0.14104(19) 1.00659(12) 0.93013(12) 0.0510(7) Uani 1 1 d . . . . . H40A H 0.127362 1.049345 0.931028 0.061 Uiso 1 1 calc R U . . . H40B H 0.096440 0.982619 0.962162 0.061 Uiso 1 1 calc R U . . . C39B C 0.78689(18) 0.49301(12) 0.70391(13) 0.0462(7) Uani 1 1 d . . . . . H39C H 0.740795 0.520232 0.695800 0.055 Uiso 1 1 calc R U . . . H39D H 0.838671 0.501916 0.669629 0.055 Uiso 1 1 calc R U . . . C41A C 0.22600(19) 0.99140(13) 0.93992(13) 0.0517(7) Uani 1 1 d . . . . . H41A H 0.270138 1.016086 0.908214 0.062 Uiso 1 1 calc R U . . . H41B H 0.224832 1.000882 0.978294 0.062 Uiso 1 1 calc R U . . . C40B C 0.80353(18) 0.50333(13) 0.75926(14) 0.0538(8) Uani 1 1 d . . . . . H40C H 0.854600 0.480232 0.764340 0.065 Uiso 1 1 calc R U . . . H40D H 0.814322 0.546176 0.755223 0.065 Uiso 1 1 calc R U . . . C42A C 0.32554(17) 0.90902(13) 0.95408(12) 0.0488(7) Uani 1 1 d . . . . . H42A H 0.326749 0.924856 0.988945 0.059 Uiso 1 1 calc R U . . . H42B H 0.374872 0.925112 0.920260 0.059 Uiso 1 1 calc R U . . . C41B C 0.72811(18) 0.48423(13) 0.81283(13) 0.0535(8) Uani 1 1 d . . . . . H41C H 0.739688 0.491314 0.848642 0.064 Uiso 1 1 calc R U . . . H41D H 0.677740 0.508654 0.808361 0.064 Uiso 1 1 calc R U . . . C43A C 0.33215(18) 0.84168(13) 0.96720(12) 0.0464(7) Uani 1 1 d . . . . . H43A H 0.283673 0.825560 1.001680 0.056 Uiso 1 1 calc R U . . . H43B H 0.385196 0.829359 0.977304 0.056 Uiso 1 1 calc R U . . . C42B C 0.64190(18) 0.39891(13) 0.87393(12) 0.0498(7) Uani 1 1 d . . . . . H42C H 0.586868 0.415992 0.869832 0.060 Uiso 1 1 calc R U . . . H42D H 0.651170 0.411678 0.908165 0.060 Uiso 1 1 calc R U . . . C44A C 0.33199(16) 0.81619(12) 0.91329(11) 0.0399(6) Uani 1 1 d . . . . . H44A H 0.390257 0.817378 0.885323 0.048 Uiso 1 1 calc R U . . . H44B H 0.314554 0.773930 0.926412 0.048 Uiso 1 1 calc R U . . . C43B C 0.63922(18) 0.33129(13) 0.88487(11) 0.0470(7) Uani 1 1 d . . . . . H43C H 0.593347 0.316813 0.921782 0.056 Uiso 1 1 calc R U . . . H43D H 0.693733 0.314272 0.890061 0.056 Uiso 1 1 calc R U . . . C45A C 0.27243(15) 0.85079(11) 0.88177(10) 0.0337(6) Uani 1 1 d . . . . . C44B C 0.62367(16) 0.31011(12) 0.83325(10) 0.0384(6) Uani 1 1 d . . . . . H44C H 0.642884 0.268004 0.833617 0.046 Uiso 1 1 calc R U . . . H44D H 0.562036 0.312004 0.838073 0.046 Uiso 1 1 calc R U . . . C46A C 0.23390(15) 0.90237(11) 0.89522(11) 0.0357(6) Uani 1 1 d . . . . . C45B C 0.67017(15) 0.34782(11) 0.77477(10) 0.0331(6) Uani 1 1 d . . . . . C47A C 0.25389(14) 0.82516(10) 0.83442(10) 0.0305(5) Uani 1 1 d . . . . . H47A H 0.259765 0.780821 0.845355 0.037 Uiso 1 1 calc R U . . . C46B C 0.70944(15) 0.39879(11) 0.77000(11) 0.0357(6) Uani 1 1 d . . . . . C48A C 0.31560(14) 0.84410(10) 0.76909(10) 0.0311(5) Uani 1 1 d . . . . . H48A H 0.308574 0.813967 0.746317 0.037 Uiso 1 1 calc R U . . . C47B C 0.67431(14) 0.32663(11) 0.71869(10) 0.0305(5) Uani 1 1 d . . . . . H47B H 0.670724 0.282110 0.729114 0.037 Uiso 1 1 calc R U . . . C49A C 0.29723(15) 0.90431(11) 0.73585(10) 0.0330(6) Uani 1 1 d . . . . . C48B C 0.60002(14) 0.34942(10) 0.69165(10) 0.0309(5) Uani 1 1 d . . . . . H48B H 0.600657 0.322876 0.663399 0.037 Uiso 1 1 calc R U . . . C50A C 0.23883(16) 0.90787(11) 0.69858(11) 0.0396(6) Uani 1 1 d . . . . . H50A H 0.179592 0.902053 0.724710 0.048 Uiso 1 1 calc R U . . . H50B H 0.253614 0.875482 0.675372 0.048 Uiso 1 1 calc R U . . . C49B C 0.60667(15) 0.41262(11) 0.65676(11) 0.0335(6) Uani 1 1 d . . . . . C51A C 0.24532(19) 0.96782(12) 0.65657(12) 0.0500(7) Uani 1 1 d . . . . . H51A H 0.195213 0.974136 0.641947 0.060 Uiso 1 1 calc R U . . . H51B H 0.296745 0.967960 0.622018 0.060 Uiso 1 1 calc R U . . . C50B C 0.65112(17) 0.42276(12) 0.59125(11) 0.0428(7) Uani 1 1 d . . . . . H50C H 0.632098 0.392801 0.573864 0.051 Uiso 1 1 calc R U . . . H50D H 0.713089 0.417234 0.584289 0.051 Uiso 1 1 calc R U . . . C52A C 0.24983(19) 1.01791(12) 0.68780(13) 0.0518(7) Uani 1 1 d . . . . . H52A H 0.251699 1.056796 0.660521 0.062 Uiso 1 1 calc R U . . . H52B H 0.198600 1.017766 0.722487 0.062 Uiso 1 1 calc R U . . . C51B C 0.63310(19) 0.48501(13) 0.56068(13) 0.0532(8) Uani 1 1 d . . . . . H51C H 0.676298 0.495103 0.521419 0.064 Uiso 1 1 calc R U . . . H51D H 0.576687 0.486101 0.554482 0.064 Uiso 1 1 calc R U . . . C53A C 0.34594(18) 1.06167(12) 0.72659(13) 0.0486(7) Uani 1 1 d . . . . . H53A H 0.300819 1.067920 0.763027 0.058 Uiso 1 1 calc R U . . . H53B H 0.347516 1.097672 0.695626 0.058 Uiso 1 1 calc R U . . . C52B C 0.63482(19) 0.53043(13) 0.59789(13) 0.0566(8) Uani 1 1 d . . . . . H52C H 0.691620 0.529873 0.603398 0.068 Uiso 1 1 calc R U . . . H52D H 0.624250 0.570873 0.577110 0.068 Uiso 1 1 calc R U . . . C54A C 0.42957(18) 1.05388(12) 0.73876(13) 0.0499(7) Uani 1 1 d . . . . . H54A H 0.441362 1.089646 0.751946 0.060 Uiso 1 1 calc R U . . . H54B H 0.475345 1.049436 0.702015 0.060 Uiso 1 1 calc R U . . . C53B C 0.55713(19) 0.56405(12) 0.69000(15) 0.0572(8) Uani 1 1 d . . . . . H53C H 0.547970 0.602683 0.665394 0.069 Uiso 1 1 calc R U . . . H53D H 0.608416 0.567377 0.701788 0.069 Uiso 1 1 calc R U . . . C55A C 0.42818(17) 0.99872(11) 0.78666(12) 0.0437(7) Uani 1 1 d . . . . . H55A H 0.485466 0.991203 0.791455 0.052 Uiso 1 1 calc R U . . . H55B H 0.388252 1.005539 0.824932 0.052 Uiso 1 1 calc R U . . . C54B C 0.48172(19) 0.55115(12) 0.74445(14) 0.0548(8) Uani 1 1 d . . . . . H54C H 0.430030 0.549075 0.732740 0.066 Uiso 1 1 calc R U . . . H54D H 0.473481 0.583828 0.767015 0.066 Uiso 1 1 calc R U . . . C56A C 0.33674(15) 0.95282(11) 0.73876(11) 0.0348(6) Uani 1 1 d . . . . . C55B C 0.49495(18) 0.49245(11) 0.78325(13) 0.0467(7) Uani 1 1 d . . . . . H55C H 0.540960 0.496612 0.800155 0.056 Uiso 1 1 calc R U . . . H55D H 0.442303 0.482056 0.816451 0.056 Uiso 1 1 calc R U . . . C57A C 0.40082(15) 0.94510(11) 0.76972(10) 0.0344(6) Uani 1 1 d . . . . . C56B C 0.51798(15) 0.44319(11) 0.74754(11) 0.0363(6) Uani 1 1 d . . . . . C58A C 0.43454(15) 0.89044(11) 0.78097(10) 0.0336(6) Uani 1 1 d . . . . . H58A H 0.480037 0.885744 0.797634 0.040 Uiso 1 1 calc R U . . . C57B C 0.56972(16) 0.45679(11) 0.68536(11) 0.0375(6) Uani 1 1 d . . . . . C59A C 0.58306(15) 0.78905(11) 0.79306(11) 0.0330(6) Uani 1 1 d . . . . . C58B C 0.49095(15) 0.38742(11) 0.77038(11) 0.0334(6) Uani 1 1 d . . . . . H58B H 0.452827 0.379113 0.809473 0.040 Uiso 1 1 calc R U . . . C60A C 0.64573(15) 0.83304(11) 0.77169(12) 0.0381(6) Uani 1 1 d . . . . . C59B C 0.46811(15) 0.31812(10) 0.62356(10) 0.0295(5) Uani 1 1 d . . . . . C61A C 0.68258(18) 0.84608(12) 0.81247(13) 0.0483(7) Uani 1 1 d . . . . . H61A H 0.725841 0.875112 0.799515 0.058 Uiso 1 1 calc R U . . . C60B C 0.43586(15) 0.37490(10) 0.60520(10) 0.0311(5) Uani 1 1 d . . . . . C62A C 0.6578(2) 0.81807(14) 0.87026(14) 0.0556(8) Uani 1 1 d . . . . . H62A H 0.682158 0.828975 0.897321 0.067 Uiso 1 1 calc R U . . . C61B C 0.46254(16) 0.39882(11) 0.54481(11) 0.0389(6) Uani 1 1 d . . . . . H61B H 0.441979 0.437189 0.531078 0.047 Uiso 1 1 calc R U . . . C63A C 0.59791(19) 0.77426(13) 0.88986(13) 0.0501(7) Uani 1 1 d . . . . . H63A H 0.582133 0.754833 0.930251 0.060 Uiso 1 1 calc R U . . . C62B C 0.51791(17) 0.36848(11) 0.50440(11) 0.0406(6) Uani 1 1 d . . . . . H62B H 0.534828 0.385904 0.463439 0.049 Uiso 1 1 calc R U . . . C64A C 0.55992(15) 0.75775(11) 0.85176(11) 0.0370(6) Uani 1 1 d . . . . . C63B C 0.54896(17) 0.31249(12) 0.52348(11) 0.0404(6) Uani 1 1 d . . . . . H63B H 0.586585 0.291576 0.495361 0.048 Uiso 1 1 calc R U . . . C65A C 0.49912(16) 0.70568(12) 0.87230(11) 0.0391(6) Uani 1 1 d . . . . . H65A H 0.450913 0.717427 0.855531 0.047 Uiso 1 1 calc R U . . . C64B C 0.52560(16) 0.28666(11) 0.58334(10) 0.0345(6) Uani 1 1 d . . . . . C66A C 0.54306(17) 0.65063(12) 0.84844(12) 0.0443(7) Uani 1 1 d . . . . . H66A H 0.503032 0.617587 0.862040 0.066 Uiso 1 1 calc R U . . . H66B H 0.592088 0.639134 0.862959 0.066 Uiso 1 1 calc R U . . . H66C H 0.562213 0.659905 0.805029 0.066 Uiso 1 1 calc R U . . . C65B C 0.56191(17) 0.22564(11) 0.60391(11) 0.0400(6) Uani 1 1 d . . . . . H65B H 0.547636 0.219156 0.648012 0.048 Uiso 1 1 calc R U . . . C67A C 0.46200(18) 0.68926(14) 0.93964(12) 0.0517(7) Uani 1 1 d . . . . . H67A H 0.418644 0.658785 0.949906 0.078 Uiso 1 1 calc R U . . . H67B H 0.436237 0.724867 0.955295 0.078 Uiso 1 1 calc R U . . . H67C H 0.507324 0.673602 0.956909 0.078 Uiso 1 1 calc R U . . . C66B C 0.65875(17) 0.22332(12) 0.57840(12) 0.0448(7) Uani 1 1 d . . . . . H66D H 0.680051 0.184066 0.593373 0.067 Uiso 1 1 calc R U . . . H66E H 0.683400 0.254378 0.590423 0.067 Uiso 1 1 calc R U . . . H66F H 0.674816 0.230021 0.535063 0.067 Uiso 1 1 calc R U . . . C68A C 0.67437(16) 0.86625(12) 0.70770(12) 0.0439(7) Uani 1 1 d . . . . . H68A H 0.641195 0.850882 0.685666 0.053 Uiso 1 1 calc R U . . . C67B C 0.52264(18) 0.17534(12) 0.58918(13) 0.0505(7) Uani 1 1 d . . . . . H67D H 0.548503 0.137175 0.602279 0.076 Uiso 1 1 calc R U . . . H67E H 0.532688 0.181743 0.546285 0.076 Uiso 1 1 calc R U . . . H67F H 0.461388 0.174616 0.609468 0.076 Uiso 1 1 calc R U . . . C69A C 0.65688(19) 0.93338(13) 0.70300(14) 0.0587(8) Uani 1 1 d . . . . . H69A H 0.677622 0.953312 0.661401 0.088 Uiso 1 1 calc R U . . . H69B H 0.686170 0.949161 0.726169 0.088 Uiso 1 1 calc R U . . . H69C H 0.595639 0.940695 0.718404 0.088 Uiso 1 1 calc R U . . . C68B C 0.37029(15) 0.40790(11) 0.64737(11) 0.0366(6) Uani 1 1 d . . . . . H68B H 0.376331 0.393360 0.687783 0.044 Uiso 1 1 calc R U . . . C70A C 0.76851(18) 0.85566(14) 0.67735(14) 0.0601(8) Uani 1 1 d . . . . . H70A H 0.783425 0.875755 0.635719 0.090 Uiso 1 1 calc R U . . . H70B H 0.779955 0.812713 0.679588 0.090 Uiso 1 1 calc R U . . . H70C H 0.802583 0.871728 0.697253 0.090 Uiso 1 1 calc R U . . . C69B C 0.38061(17) 0.47557(11) 0.63296(12) 0.0445(7) Uani 1 1 d . . . . . H69D H 0.338389 0.493501 0.663502 0.067 Uiso 1 1 calc R U . . . H69E H 0.372288 0.491494 0.594308 0.067 Uiso 1 1 calc R U . . . H69F H 0.437783 0.485137 0.631828 0.067 Uiso 1 1 calc R U . . . C71A C 0.42597(15) 0.80453(11) 0.63994(10) 0.0332(6) Uani 1 1 d . . . . . C70B C 0.28080(17) 0.39270(12) 0.65006(14) 0.0513(7) Uani 1 1 d . . . . . H70D H 0.238947 0.411774 0.679851 0.077 Uiso 1 1 calc R U . . . H70E H 0.273720 0.349324 0.660807 0.077 Uiso 1 1 calc R U . . . H70F H 0.272353 0.407271 0.611232 0.077 Uiso 1 1 calc R U . . . C72A C 0.36168(15) 0.77041(11) 0.63689(10) 0.0335(6) Uani 1 1 d . . . . . C71B C 0.35197(15) 0.27984(10) 0.84964(10) 0.0325(6) Uani 1 1 d . . . . . C73A C 0.32160(17) 0.79234(12) 0.59413(11) 0.0406(6) Uani 1 1 d . . . . . H73A H 0.278155 0.769584 0.591075 0.049 Uiso 1 1 calc R U . . . C72B C 0.28568(16) 0.32187(11) 0.86377(11) 0.0389(6) Uani 1 1 d . . . . . C74A C 0.34314(17) 0.84610(12) 0.55613(11) 0.0434(7) Uani 1 1 d . . . . . H74A H 0.314259 0.860503 0.527627 0.052 Uiso 1 1 calc R U . . . C73B C 0.25199(19) 0.32698(13) 0.92350(13) 0.0519(8) Uani 1 1 d . . . . . H73B H 0.206678 0.354503 0.934592 0.062 Uiso 1 1 calc R U . . . C75A C 0.40706(18) 0.87902(12) 0.55970(11) 0.0440(7) Uani 1 1 d . . . . . H75A H 0.422066 0.915963 0.533051 0.053 Uiso 1 1 calc R U . . . C74B C 0.2832(2) 0.29302(13) 0.96623(13) 0.0564(8) Uani 1 1 d . . . . . H74B H 0.260248 0.297837 1.006271 0.068 Uiso 1 1 calc R U . . . C76A C 0.45020(16) 0.85950(11) 0.60136(11) 0.0384(6) Uani 1 1 d . . . . . C75B C 0.34759(19) 0.25200(13) 0.95123(11) 0.0483(7) Uani 1 1 d . . . . . H75B H 0.368173 0.228594 0.981361 0.058 Uiso 1 1 calc R U . . . C77A C 0.52212(17) 0.89610(12) 0.60273(13) 0.0481(7) Uani 1 1 d . . . . . H77A H 0.531093 0.882809 0.642425 0.058 Uiso 1 1 calc R U . . . C76B C 0.38335(16) 0.24394(11) 0.89301(10) 0.0380(6) Uani 1 1 d . . . . . C78A C 0.6040(2) 0.88400(15) 0.55645(19) 0.0846(12) Uani 1 1 d . . . . . H78A H 0.649621 0.907566 0.558390 0.127 Uiso 1 1 calc R U . . . H78B H 0.596578 0.895156 0.517006 0.127 Uiso 1 1 calc R U . . . H78C H 0.618858 0.841439 0.563987 0.127 Uiso 1 1 calc R U . . . C77B C 0.44907(16) 0.19493(12) 0.87831(11) 0.0424(7) Uani 1 1 d . . . . . H77B H 0.489226 0.209740 0.838125 0.051 Uiso 1 1 calc R U . . . C79A C 0.50436(19) 0.96296(12) 0.59473(13) 0.0520(7) Uani 1 1 d . . . . . H79A H 0.550659 0.983040 0.600183 0.078 Uiso 1 1 calc R U . . . H79B H 0.450767 0.970950 0.624066 0.078 Uiso 1 1 calc R U . . . H79C H 0.500186 0.978022 0.554771 0.078 Uiso 1 1 calc R U . . . C78B C 0.50142(19) 0.17883(15) 0.92133(13) 0.0604(9) Uani 1 1 d . . . . . H78D H 0.549679 0.153270 0.905142 0.091 Uiso 1 1 calc R U . . . H78E H 0.465824 0.157489 0.959502 0.091 Uiso 1 1 calc R U . . . H78F H 0.522375 0.215395 0.926963 0.091 Uiso 1 1 calc R U . . . C80A C 0.33591(16) 0.71105(11) 0.67808(11) 0.0379(6) Uani 1 1 d . . . . . H80A H 0.363831 0.707114 0.709840 0.045 Uiso 1 1 calc R U . . . C79B C 0.40691(18) 0.13967(12) 0.87484(13) 0.0502(7) Uani 1 1 d . . . . . H79D H 0.450031 0.108434 0.865221 0.075 Uiso 1 1 calc R U . . . H79E H 0.378728 0.149700 0.843962 0.075 Uiso 1 1 calc R U . . . H79F H 0.364812 0.125265 0.913084 0.075 Uiso 1 1 calc R U . . . C81A C 0.36680(18) 0.65906(12) 0.64620(12) 0.0476(7) Uani 1 1 d . . . . . H81A H 0.353350 0.621402 0.674751 0.071 Uiso 1 1 calc R U . . . H81B H 0.428380 0.661541 0.627433 0.071 Uiso 1 1 calc R U . . . H81C H 0.338620 0.660678 0.615822 0.071 Uiso 1 1 calc R U . . . C80B C 0.25011(16) 0.36092(11) 0.81805(12) 0.0436(7) Uani 1 1 d . . . . . H80B H 0.283236 0.351807 0.778405 0.052 Uiso 1 1 calc R U . . . C82A C 0.23967(17) 0.70723(13) 0.70846(12) 0.0503(7) Uani 1 1 d . . . . . H82A H 0.226042 0.667964 0.734124 0.075 Uiso 1 1 calc R U . . . H82B H 0.210257 0.712882 0.678316 0.075 Uiso 1 1 calc R U . . . H82C H 0.221276 0.738422 0.732341 0.075 Uiso 1 1 calc R U . . . C81B C 0.15630(18) 0.34779(14) 0.82857(15) 0.0615(9) Uani 1 1 d . . . . . H81D H 0.136535 0.372710 0.797138 0.092 Uiso 1 1 calc R U . . . H81E H 0.122081 0.356725 0.867048 0.092 Uiso 1 1 calc R U . . . H81F H 0.150528 0.305578 0.828213 0.092 Uiso 1 1 calc R U . . . C83A C 0.54664(15) 0.74908(10) 0.66631(10) 0.0310(5) Uani 1 1 d . . . . . C82B C 0.26000(19) 0.42724(12) 0.81565(14) 0.0549(8) Uani 1 1 d . . . . . H82D H 0.239885 0.450839 0.783779 0.082 Uiso 1 1 calc R U . . . H82E H 0.319974 0.435636 0.808070 0.082 Uiso 1 1 calc R U . . . H82F H 0.226494 0.437812 0.853571 0.082 Uiso 1 1 calc R U . . . C84A C 0.58767(15) 0.74494(10) 0.70754(10) 0.0307(5) Uani 1 1 d . . . . . C83B C 0.36573(15) 0.25338(10) 0.70501(10) 0.0305(5) Uani 1 1 d . . . . . C85A C 0.66944(15) 0.71343(10) 0.68981(11) 0.0344(6) Uani 1 1 d . . . . . C84B C 0.33561(15) 0.24343(10) 0.76464(10) 0.0307(5) Uani 1 1 d . . . . . C86A C 0.67300(15) 0.70057(10) 0.63392(11) 0.0347(6) Uani 1 1 d . . . . . C85B C 0.25788(15) 0.20856(10) 0.78501(11) 0.0354(6) Uani 1 1 d . . . . . C87A C 0.59906(15) 0.72196(10) 0.61683(10) 0.0336(6) Uani 1 1 d . . . . . C86B C 0.19991(16) 0.18421(11) 0.83787(12) 0.0423(6) Uani 1 1 d . . . . . H86B H 0.206022 0.188348 0.874631 0.051 Uiso 1 1 calc R U . . . C88A C 0.59671(18) 0.71481(11) 0.56272(11) 0.0416(6) Uani 1 1 d . . . . . H88A H 0.549293 0.728739 0.549318 0.050 Uiso 1 1 calc R U . . . C87B C 0.13060(17) 0.15266(12) 0.83581(14) 0.0496(7) Uani 1 1 d . . . . . H87B H 0.090286 0.135891 0.872149 0.060 Uiso 1 1 calc R U . . . C89A C 0.6671(2) 0.68593(12) 0.52674(12) 0.0503(7) Uani 1 1 d . . . . . H89A H 0.665739 0.681039 0.488982 0.060 Uiso 1 1 calc R U . . . C88B C 0.11917(17) 0.14530(12) 0.78420(14) 0.0499(7) Uani 1 1 d . . . . . H88B H 0.072349 0.123131 0.785343 0.060 Uiso 1 1 calc R U . . . C90A C 0.7363(2) 0.66502(12) 0.54449(13) 0.0522(8) Uani 1 1 d . . . . . H90A H 0.781479 0.645744 0.519179 0.063 Uiso 1 1 calc R U . . . C89B C 0.17716(16) 0.17071(11) 0.72856(12) 0.0406(6) Uani 1 1 d . . . . . C91A C 0.74146(17) 0.67176(11) 0.60007(12) 0.0431(7) Uani 1 1 d . . . . . C90B C 0.24511(15) 0.20102(10) 0.73136(11) 0.0356(6) Uani 1 1 d . . . . . C92A C 0.80960(18) 0.65419(12) 0.62419(14) 0.0519(8) Uani 1 1 d . . . . . H92A H 0.857606 0.633775 0.602829 0.062 Uiso 1 1 calc R U . . . C91B C 0.31031(15) 0.22781(10) 0.68021(11) 0.0329(6) Uani 1 1 d . . . . . C93A C 0.80673(17) 0.66624(12) 0.67715(14) 0.0489(7) Uani 1 1 d . . . . . H93A H 0.853261 0.654056 0.692070 0.059 Uiso 1 1 calc R U . . . C92B C 0.30422(16) 0.22520(11) 0.62575(12) 0.0376(6) Uani 1 1 d . . . . . H92B H 0.346360 0.242780 0.590752 0.045 Uiso 1 1 calc R U . . . C94A C 0.73703(16) 0.69631(11) 0.71122(12) 0.0414(6) Uani 1 1 d . . . . . H94A H 0.736953 0.704502 0.748175 0.050 Uiso 1 1 calc R U . . . C94B C 0.17328(18) 0.16929(12) 0.67109(14) 0.0474(7) Uani 1 1 d . . . . . H94B H 0.127761 0.149569 0.666903 0.057 Uiso 1 1 calc R U . . . C93B C 0.23385(17) 0.19577(12) 0.62206(13) 0.0442(7) Uani 1 1 d . . . . . H93B H 0.229246 0.194670 0.584123 0.053 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 C1A 0.0440(17) 0.0366(15) 0.0541(17) -0.0064(13) -0.0065(14) -0.0003(13) N1A 0.0320(11) 0.0330(11) 0.0340(11) -0.0098(9) -0.0114(9) 0.0014(9) B1A 0.0305(16) 0.0334(16) 0.0343(15) -0.0173(13) -0.0072(12) 0.0023(12) B2B 0.0268(14) 0.0265(14) 0.0313(14) -0.0097(12) -0.0099(12) 0.0043(11) B1B 0.0302(15) 0.0342(16) 0.0340(15) -0.0102(13) -0.0123(12) -0.0053(12) C1B 0.0482(18) 0.0535(19) 0.0596(19) -0.0278(16) 0.0046(15) -0.0047(15) N1B 0.0338(11) 0.0309(11) 0.0341(11) -0.0122(9) -0.0056(9) -0.0026(9) C2A 0.0447(17) 0.0361(15) 0.0570(18) -0.0119(14) -0.0040(14) -0.0080(13) N2A 0.0276(11) 0.0322(11) 0.0385(11) -0.0107(9) -0.0098(9) -0.0030(9) B2A 0.0295(15) 0.0250(14) 0.0325(15) -0.0100(12) -0.0087(12) -0.0041(11) C2B 0.0375(16) 0.057(2) 0.064(2) -0.0318(16) -0.0046(14) 0.0039(14) N2B 0.0328(11) 0.0327(11) 0.0312(11) -0.0114(9) -0.0091(9) -0.0005(9) C3A 0.0316(15) 0.0460(16) 0.0517(16) -0.0207(14) -0.0053(12) -0.0056(12) N3A 0.0275(11) 0.0268(11) 0.0401(12) -0.0118(9) -0.0103(9) 0.0027(9) C3B 0.0411(16) 0.0415(16) 0.0663(19) -0.0274(15) -0.0212(14) 0.0010(13) N3B 0.0312(11) 0.0289(11) 0.0304(11) -0.0081(9) -0.0072(9) -0.0027(9) C4A 0.0420(17) 0.0566(19) 0.0523(17) -0.0197(15) -0.0108(14) -0.0132(14) N4A 0.0452(13) 0.0454(13) 0.0423(13) -0.0242(11) -0.0110(10) -0.0016(11) C4B 0.0423(17) 0.0486(18) 0.070(2) -0.0314(16) -0.0216(16) 0.0083(14) N4B 0.0431(13) 0.0515(14) 0.0460(13) -0.0230(11) -0.0166(11) 0.0006(11) C5A 0.0335(15) 0.074(2) 0.0462(16) -0.0162(16) -0.0125(13) -0.0120(14) N5A 0.0455(13) 0.0298(12) 0.0508(13) -0.0121(10) -0.0127(11) 0.0042(10) C5B 0.0502(18) 0.0362(15) 0.073(2) -0.0139(14) -0.0332(16) 0.0027(13) N5B 0.0497(14) 0.0284(12) 0.0648(16) -0.0038(11) -0.0229(12) -0.0043(10) C6A 0.0384(16) 0.0526(17) 0.0451(16) -0.0154(13) -0.0136(13) -0.0039(13) N6A 0.0250(11) 0.0283(11) 0.0369(11) -0.0127(9) -0.0089(9) -0.0015(8) C7A 0.0302(14) 0.0416(15) 0.0401(14) -0.0178(12) -0.0095(11) -0.0005(11) N7A 0.0282(11) 0.0304(11) 0.0326(11) -0.0127(9) -0.0082(9) -0.0001(9) C6B 0.0435(16) 0.0405(16) 0.0581(18) -0.0188(14) -0.0225(14) 0.0001(13) N6B 0.0282(11) 0.0293(11) 0.0281(10) -0.0117(9) -0.0061(8) -0.0013(8) C8A 0.0376(15) 0.0358(15) 0.0451(15) -0.0169(12) -0.0101(12) -0.0016(12) N8A 0.0285(11) 0.0298(11) 0.0334(11) -0.0113(9) -0.0112(9) 0.0027(9) C7B 0.0400(15) 0.0323(14) 0.0467(15) -0.0148(12) -0.0199(12) -0.0031(11) N7B 0.0285(11) 0.0297(11) 0.0291(10) -0.0101(9) -0.0058(9) 0.0007(9) C9A 0.0355(15) 0.0358(14) 0.0420(15) -0.0127(12) -0.0097(12) -0.0017(11) C8B 0.0348(15) 0.0402(15) 0.0508(16) -0.0232(13) -0.0129(12) -0.0010(12) N8B 0.0319(11) 0.0283(11) 0.0275(10) -0.0087(8) -0.0094(8) -0.0029(9) C10A 0.0398(16) 0.0378(15) 0.0487(16) -0.0089(13) -0.0092(13) -0.0006(12) C9B 0.0384(15) 0.0355(15) 0.0507(16) -0.0231(13) -0.0096(13) -0.0026(12) C11A 0.0293(14) 0.0330(14) 0.0417(14) -0.0131(12) -0.0092(11) -0.0024(11) C10B 0.0441(17) 0.0445(16) 0.0552(18) -0.0225(14) -0.0001(14) -0.0049(13) C12A 0.0301(14) 0.0326(14) 0.0383(14) -0.0124(11) -0.0076(11) -0.0012(11) C11B 0.0348(14) 0.0310(14) 0.0406(15) -0.0146(12) -0.0090(11) -0.0042(11) C13A 0.0274(13) 0.0345(14) 0.0434(15) -0.0110(12) -0.0129(11) -0.0014(11) C12B 0.0340(14) 0.0335(14) 0.0388(14) -0.0171(12) -0.0124(11) -0.0002(11) C14A 0.0334(14) 0.0351(14) 0.0488(16) -0.0081(12) -0.0178(12) -0.0035(11) C13B 0.0341(14) 0.0324(14) 0.0364(14) -0.0129(11) -0.0019(11) -0.0012(11) C15A 0.0406(16) 0.0471(17) 0.0604(18) -0.0010(15) -0.0236(14) -0.0051(14) C14B 0.0355(15) 0.0313(14) 0.0412(15) -0.0138(12) -0.0041(12) 0.0007(11) C16A 0.0382(16) 0.0368(16) 0.084(2) -0.0061(16) -0.0264(16) 0.0031(13) C15B 0.0353(15) 0.0323(14) 0.0536(17) -0.0148(13) -0.0025(13) -0.0031(12) C17A 0.0368(16) 0.0431(17) 0.075(2) -0.0229(16) -0.0183(15) 0.0035(13) C16B 0.0486(17) 0.0371(15) 0.0407(16) -0.0070(13) 0.0021(13) -0.0021(13) C18A 0.0289(14) 0.0418(15) 0.0619(18) -0.0230(14) -0.0161(13) -0.0004(12) C17B 0.0514(18) 0.0449(16) 0.0395(15) -0.0094(13) -0.0047(13) 0.0017(14) C19A 0.0370(16) 0.067(2) 0.0551(18) -0.0335(15) -0.0117(13) 0.0085(14) C18B 0.0449(16) 0.0444(16) 0.0300(14) -0.0118(12) -0.0022(12) -0.0037(13) C20A 0.0492(19) 0.074(2) 0.062(2) -0.0252(17) -0.0071(15) -0.0089(16) C19B 0.0460(17) 0.070(2) 0.0311(14) -0.0128(14) -0.0084(12) -0.0113(15) C21A 0.0452(19) 0.092(3) 0.080(2) -0.057(2) -0.0046(16) -0.0063(17) C20B 0.068(2) 0.086(2) 0.0560(19) -0.0333(18) -0.0141(16) -0.0199(18) C22A 0.0416(16) 0.0484(16) 0.0423(15) -0.0117(13) -0.0173(12) 0.0030(13) C21B 0.058(2) 0.113(3) 0.0385(17) -0.0067(18) -0.0136(15) -0.013(2) C23A 0.061(2) 0.0514(18) 0.0562(18) -0.0197(15) -0.0175(15) -0.0044(15) C22B 0.0355(15) 0.0404(15) 0.0514(16) -0.0139(13) -0.0118(12) -0.0025(12) C24A 0.0509(18) 0.075(2) 0.0458(17) -0.0106(16) -0.0160(14) -0.0030(16) C23B 0.0485(17) 0.0528(18) 0.0523(17) -0.0212(14) -0.0152(14) 0.0001(14) C25A 0.0320(14) 0.0337(14) 0.0348(14) -0.0037(11) -0.0119(11) -0.0063(11) C24B 0.0459(17) 0.0560(19) 0.0659(19) -0.0251(16) -0.0192(15) 0.0023(14) C26A 0.0359(14) 0.0328(14) 0.0434(15) -0.0062(12) -0.0154(12) -0.0044(11) C25B 0.0351(14) 0.0332(14) 0.0359(14) -0.0091(11) -0.0143(11) 0.0027(11) C27A 0.0482(17) 0.0420(16) 0.0501(17) -0.0065(13) -0.0222(14) 0.0026(13) C26B 0.0368(15) 0.0373(14) 0.0373(14) -0.0102(12) -0.0145(11) 0.0038(12) C28A 0.0624(19) 0.0510(18) 0.0443(17) -0.0045(14) -0.0276(14) -0.0013(15) C27B 0.0567(18) 0.0467(17) 0.0411(16) -0.0097(13) -0.0254(14) -0.0008(14) C29A 0.0518(18) 0.0552(18) 0.0368(15) -0.0116(13) -0.0139(13) -0.0056(15) C28B 0.076(2) 0.0436(17) 0.0362(15) 0.0002(13) -0.0215(15) -0.0109(15) C30A 0.0376(15) 0.0424(15) 0.0357(14) -0.0068(12) -0.0080(12) -0.0062(12) C29B 0.0619(19) 0.0383(15) 0.0459(16) -0.0053(13) -0.0213(14) -0.0119(14) C31A 0.0416(16) 0.0498(17) 0.0349(14) -0.0133(13) -0.0063(12) -0.0018(13) C30B 0.0486(16) 0.0346(14) 0.0334(14) -0.0065(12) -0.0147(12) -0.0022(12) C32A 0.0430(17) 0.074(2) 0.0551(18) -0.0294(16) -0.0041(14) -0.0076(15) C31B 0.0497(17) 0.0380(15) 0.0398(15) -0.0049(12) -0.0148(13) -0.0139(12) C33A 0.0493(18) 0.0582(19) 0.0475(17) -0.0211(14) -0.0077(14) -0.0027(14) C32B 0.063(2) 0.0496(17) 0.0455(16) -0.0036(14) -0.0228(15) -0.0073(15) C34A 0.0440(16) 0.0346(14) 0.0479(16) -0.0133(12) -0.0196(13) 0.0046(12) C33B 0.062(2) 0.057(2) 0.074(2) -0.0304(17) -0.0236(17) -0.0098(16) C35A 0.0573(19) 0.0456(17) 0.070(2) -0.0245(15) -0.0117(16) -0.0047(14) C34B 0.0368(15) 0.0461(16) 0.0409(15) -0.0125(12) -0.0153(12) -0.0024(12) C36A 0.0503(18) 0.0451(16) 0.0475(16) -0.0131(13) -0.0159(14) 0.0015(13) C35B 0.0448(17) 0.0487(17) 0.0500(17) -0.0126(14) -0.0163(13) -0.0070(13) C37A 0.0307(14) 0.0306(13) 0.0416(14) -0.0117(11) -0.0071(11) 0.0022(11) C36B 0.0448(17) 0.062(2) 0.072(2) -0.0293(16) -0.0214(15) 0.0024(15) C38A 0.0336(14) 0.0329(14) 0.0394(14) -0.0141(12) -0.0038(11) -0.0027(11) C37B 0.0332(14) 0.0327(14) 0.0384(14) -0.0058(12) -0.0089(11) -0.0018(11) C39A 0.0473(17) 0.0344(15) 0.0517(17) -0.0178(13) -0.0053(13) 0.0010(12) C38B 0.0306(14) 0.0338(14) 0.0467(15) -0.0110(12) -0.0127(12) -0.0002(11) C40A 0.0605(19) 0.0404(16) 0.0547(18) -0.0287(14) -0.0094(15) 0.0022(14) C39B 0.0407(16) 0.0373(15) 0.0632(18) -0.0163(14) -0.0146(14) -0.0027(12) C41A 0.0588(19) 0.0507(18) 0.0518(17) -0.0314(14) -0.0114(14) -0.0028(15) C40B 0.0415(17) 0.0483(17) 0.081(2) -0.0285(16) -0.0215(16) -0.0045(14) C42A 0.0454(17) 0.067(2) 0.0440(16) -0.0260(15) -0.0160(13) -0.0089(14) C41B 0.0495(18) 0.0572(19) 0.070(2) -0.0363(16) -0.0270(16) 0.0018(15) C43A 0.0449(17) 0.0585(19) 0.0423(15) -0.0169(14) -0.0169(13) -0.0042(14) C42B 0.0448(17) 0.072(2) 0.0424(16) -0.0287(15) -0.0171(13) 0.0068(15) C44A 0.0381(15) 0.0505(16) 0.0364(14) -0.0143(12) -0.0151(12) 0.0010(12) C43B 0.0424(16) 0.067(2) 0.0342(15) -0.0159(14) -0.0120(12) 0.0009(14) C45A 0.0296(14) 0.0393(15) 0.0344(13) -0.0130(11) -0.0078(11) -0.0046(11) C44B 0.0326(14) 0.0533(17) 0.0300(13) -0.0076(12) -0.0098(11) -0.0037(12) C46A 0.0339(14) 0.0379(14) 0.0360(14) -0.0126(12) -0.0066(11) -0.0071(11) C45B 0.0293(13) 0.0372(14) 0.0343(13) -0.0101(11) -0.0097(11) 0.0000(11) C47A 0.0271(13) 0.0282(13) 0.0395(14) -0.0124(11) -0.0116(11) 0.0020(10) C46B 0.0312(14) 0.0445(15) 0.0373(14) -0.0180(12) -0.0134(11) 0.0044(12) C48A 0.0309(13) 0.0307(13) 0.0377(14) -0.0160(11) -0.0133(11) -0.0003(10) C47B 0.0308(13) 0.0304(13) 0.0294(12) -0.0052(10) -0.0076(10) -0.0030(10) C49A 0.0317(14) 0.0322(14) 0.0369(14) -0.0133(11) -0.0097(11) 0.0029(11) C48B 0.0306(13) 0.0325(13) 0.0312(13) -0.0094(11) -0.0093(10) -0.0015(10) C50A 0.0400(15) 0.0408(15) 0.0398(15) -0.0132(12) -0.0129(12) 0.0064(12) C49B 0.0328(14) 0.0325(14) 0.0393(14) -0.0083(11) -0.0153(11) -0.0023(11) C51A 0.0589(19) 0.0448(17) 0.0521(17) -0.0129(14) -0.0253(15) 0.0102(14) C50B 0.0418(16) 0.0442(16) 0.0398(15) 0.0013(13) -0.0131(12) -0.0065(12) C52A 0.0550(19) 0.0412(16) 0.0621(19) -0.0085(14) -0.0245(15) 0.0059(14) C51B 0.0528(18) 0.0513(18) 0.0508(17) 0.0100(15) -0.0197(14) -0.0093(14) C53A 0.0487(18) 0.0313(15) 0.0609(18) -0.0136(13) -0.0059(14) -0.0024(13) C52B 0.0543(19) 0.0434(17) 0.067(2) 0.0131(15) -0.0237(16) -0.0103(14) C54A 0.0524(18) 0.0341(15) 0.0602(18) -0.0174(14) -0.0055(14) -0.0089(13) C53B 0.056(2) 0.0305(15) 0.094(2) -0.0116(16) -0.0349(18) 0.0010(14) C55A 0.0423(16) 0.0420(16) 0.0501(16) -0.0215(13) -0.0096(13) -0.0049(12) C54B 0.0537(19) 0.0365(16) 0.087(2) -0.0258(16) -0.0317(17) 0.0057(14) C56A 0.0337(14) 0.0304(14) 0.0376(14) -0.0101(11) -0.0058(11) 0.0037(11) C55B 0.0432(16) 0.0418(16) 0.0663(19) -0.0259(14) -0.0232(14) 0.0028(13) C57A 0.0324(14) 0.0327(14) 0.0369(14) -0.0143(11) -0.0032(11) -0.0040(11) C56B 0.0333(14) 0.0326(14) 0.0490(16) -0.0157(12) -0.0169(12) 0.0021(11) C58A 0.0288(13) 0.0379(15) 0.0378(14) -0.0170(11) -0.0092(11) -0.0007(11) C57B 0.0355(14) 0.0317(14) 0.0500(16) -0.0047(12) -0.0207(12) -0.0040(11) C59A 0.0289(13) 0.0354(14) 0.0410(15) -0.0169(12) -0.0147(11) 0.0054(11) C58B 0.0315(14) 0.0367(15) 0.0350(13) -0.0143(11) -0.0090(11) -0.0020(11) C60A 0.0320(14) 0.0360(14) 0.0512(16) -0.0158(12) -0.0155(12) 0.0015(12) C59B 0.0340(14) 0.0305(13) 0.0289(13) -0.0111(11) -0.0125(10) -0.0036(11) C61A 0.0450(17) 0.0428(16) 0.069(2) -0.0196(15) -0.0283(15) -0.0048(13) C60B 0.0355(14) 0.0285(13) 0.0351(14) -0.0093(11) -0.0162(11) -0.0028(11) C62A 0.067(2) 0.059(2) 0.060(2) -0.0228(16) -0.0392(17) -0.0013(17) C61B 0.0492(16) 0.0312(14) 0.0408(15) -0.0055(12) -0.0218(13) 0.0029(12) C63A 0.0558(19) 0.0570(19) 0.0476(17) -0.0154(14) -0.0275(14) 0.0029(15) C62B 0.0527(17) 0.0413(16) 0.0281(13) -0.0026(12) -0.0154(12) -0.0001(13) C64A 0.0334(14) 0.0416(15) 0.0385(15) -0.0117(12) -0.0133(12) 0.0059(12) C63B 0.0488(16) 0.0436(16) 0.0313(14) -0.0146(12) -0.0122(12) 0.0038(13) C65A 0.0368(15) 0.0455(16) 0.0365(14) -0.0061(12) -0.0139(12) -0.0016(12) C64B 0.0442(15) 0.0308(13) 0.0324(13) -0.0077(11) -0.0158(11) -0.0017(11) C66A 0.0408(16) 0.0452(16) 0.0483(16) -0.0064(13) -0.0157(13) -0.0063(13) C65B 0.0512(17) 0.0372(15) 0.0301(13) -0.0119(11) -0.0087(12) 0.0080(12) C67A 0.0467(17) 0.0610(19) 0.0444(16) -0.0024(14) -0.0155(13) 0.0042(14) C66B 0.0513(17) 0.0428(16) 0.0475(16) -0.0184(13) -0.0203(13) 0.0051(13) C68A 0.0374(15) 0.0409(16) 0.0553(17) -0.0134(13) -0.0122(13) -0.0081(12) C67B 0.0504(18) 0.0334(15) 0.0604(18) -0.0116(13) -0.0060(14) 0.0048(13) C69A 0.0475(18) 0.0485(18) 0.068(2) -0.0040(15) -0.0040(15) -0.0061(14) C68B 0.0385(15) 0.0324(14) 0.0428(15) -0.0104(12) -0.0165(12) 0.0030(11) C70A 0.0473(18) 0.0560(19) 0.070(2) -0.0208(16) -0.0003(15) -0.0092(15) C69B 0.0456(16) 0.0360(15) 0.0575(17) -0.0170(13) -0.0198(14) 0.0044(12) C71A 0.0352(14) 0.0344(14) 0.0318(13) -0.0138(11) -0.0095(11) 0.0066(11) C70B 0.0367(16) 0.0384(16) 0.083(2) -0.0193(15) -0.0205(15) 0.0026(12) C72A 0.0387(15) 0.0379(14) 0.0293(13) -0.0171(11) -0.0124(11) 0.0040(12) C71B 0.0314(14) 0.0315(13) 0.0335(13) -0.0140(11) -0.0021(11) -0.0059(11) C73A 0.0450(16) 0.0442(16) 0.0399(15) -0.0193(13) -0.0168(12) 0.0020(13) C72B 0.0403(15) 0.0309(14) 0.0432(15) -0.0145(12) -0.0035(12) -0.0045(12) C74A 0.0533(18) 0.0478(17) 0.0399(15) -0.0203(13) -0.0249(13) 0.0129(14) C73B 0.0513(18) 0.0420(16) 0.0531(18) -0.0213(15) 0.0057(14) -0.0037(14) C75A 0.0551(18) 0.0389(15) 0.0380(15) -0.0083(12) -0.0158(13) 0.0085(13) C74B 0.074(2) 0.0528(18) 0.0343(16) -0.0153(14) 0.0022(15) -0.0112(17) C76A 0.0378(15) 0.0383(15) 0.0392(15) -0.0111(12) -0.0104(12) 0.0039(12) C75B 0.0593(19) 0.0521(18) 0.0307(14) -0.0086(13) -0.0074(13) -0.0089(15) C77A 0.0457(17) 0.0453(17) 0.0512(17) 0.0044(14) -0.0186(14) -0.0081(13) C76B 0.0396(15) 0.0425(15) 0.0301(13) -0.0069(12) -0.0056(11) -0.0110(12) C78A 0.053(2) 0.0452(19) 0.136(3) -0.019(2) -0.001(2) -0.0012(16) C77B 0.0410(16) 0.0459(16) 0.0344(14) -0.0007(12) -0.0078(12) 0.0018(13) C79A 0.0544(18) 0.0445(17) 0.0537(18) -0.0111(14) -0.0093(14) -0.0057(14) C78B 0.0476(18) 0.076(2) 0.0498(18) 0.0078(16) -0.0153(14) -0.0039(16) C80A 0.0416(15) 0.0436(15) 0.0352(14) -0.0127(12) -0.0169(12) -0.0052(12) C79B 0.0517(18) 0.0433(16) 0.0511(17) -0.0053(14) -0.0125(14) 0.0034(14) C81A 0.0557(18) 0.0423(16) 0.0471(16) -0.0123(13) -0.0169(14) 0.0008(14) C80B 0.0376(15) 0.0366(15) 0.0517(16) -0.0145(13) -0.0032(13) 0.0016(12) C82A 0.0472(17) 0.0560(18) 0.0506(17) -0.0170(14) -0.0128(14) -0.0089(14) C81B 0.0430(18) 0.0496(18) 0.090(2) -0.0175(17) -0.0159(16) 0.0029(14) C83A 0.0303(13) 0.0291(13) 0.0333(13) -0.0093(11) -0.0072(11) 0.0005(10) C82B 0.0461(17) 0.0380(16) 0.077(2) -0.0135(15) -0.0120(15) 0.0016(13) C84A 0.0300(13) 0.0295(13) 0.0329(13) -0.0125(11) -0.0059(11) -0.0008(10) C83B 0.0312(14) 0.0263(13) 0.0352(14) -0.0100(11) -0.0094(11) 0.0002(10) C85A 0.0300(14) 0.0284(13) 0.0435(15) -0.0113(11) -0.0062(11) -0.0016(11) C84B 0.0305(13) 0.0265(13) 0.0398(14) -0.0141(11) -0.0124(11) -0.0002(10) C86A 0.0348(14) 0.0263(13) 0.0393(14) -0.0078(11) -0.0043(11) -0.0034(11) C85B 0.0336(14) 0.0271(13) 0.0451(15) -0.0117(11) -0.0091(12) 0.0032(11) C87A 0.0388(15) 0.0262(13) 0.0332(14) -0.0089(11) -0.0051(11) -0.0019(11) C86B 0.0365(15) 0.0370(15) 0.0501(16) -0.0172(13) -0.0029(13) -0.0002(12) C88A 0.0534(17) 0.0329(14) 0.0372(15) -0.0099(12) -0.0105(13) 0.0028(12) C87B 0.0360(16) 0.0402(16) 0.065(2) -0.0107(14) -0.0027(14) -0.0065(13) C89A 0.070(2) 0.0403(16) 0.0354(15) -0.0140(13) -0.0046(14) 0.0004(15) C88B 0.0316(15) 0.0420(16) 0.077(2) -0.0200(15) -0.0115(15) -0.0015(12) C90A 0.058(2) 0.0368(16) 0.0486(18) -0.0138(13) 0.0045(15) 0.0039(14) C89B 0.0306(14) 0.0319(14) 0.0644(18) -0.0207(13) -0.0150(13) 0.0027(11) C91A 0.0422(16) 0.0323(14) 0.0463(16) -0.0114(12) 0.0010(13) -0.0004(12) C90B 0.0310(14) 0.0278(13) 0.0503(16) -0.0162(12) -0.0113(12) 0.0049(11) C92A 0.0360(16) 0.0371(16) 0.071(2) -0.0091(15) -0.0024(15) 0.0062(13) C91B 0.0339(14) 0.0268(13) 0.0446(15) -0.0151(11) -0.0170(12) 0.0027(11) C93A 0.0342(16) 0.0440(16) 0.067(2) -0.0129(15) -0.0132(14) 0.0072(13) C92B 0.0407(15) 0.0305(14) 0.0480(16) -0.0130(12) -0.0196(12) 0.0029(11) C94A 0.0359(15) 0.0396(15) 0.0497(16) -0.0109(13) -0.0131(13) 0.0014(12) C94B 0.0414(16) 0.0377(15) 0.076(2) -0.0259(15) -0.0272(16) 0.0013(13) C93B 0.0473(17) 0.0407(16) 0.0568(18) -0.0216(14) -0.0265(15) 0.0044(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2A C1A H1A 118.8 . . ? C2A C1A C10A 122.5(3) . . ? C10A C1A H1A 118.8 . . ? C12A N1A B1A 106.24(19) . . ? C12A N1A C13A 119.97(19) . . ? C13A N1A B1A 131.5(2) . . ? N2A B1A N1A 106.0(2) . . ? N3A B1A N1A 127.5(2) . . ? N3A B1A N2A 126.5(2) . . ? N6B B2B N7B 127.3(2) . . ? N6B B2B N8B 126.5(2) . . ? N8B B2B N7B 106.1(2) . . ? N1B B1B N2B 105.9(2) . . ? N3B B1B N1B 127.6(2) . . ? N3B B1B N2B 126.5(2) . . ? C2B C1B H1B 118.8 . . ? C2B C1B C10B 122.5(3) . . ? C10B C1B H1B 118.8 . . ? C11B N1B B1B 106.35(19) . . ? C11B N1B C13B 116.75(19) . . ? C13B N1B B1B 134.9(2) . . ? C1A C2A H2A 119.9 . . ? C1A C2A C3A 120.3(3) . . ? C3A C2A H2A 119.9 . . ? B1A N2A C25A 131.8(2) . . ? C11A N2A B1A 106.68(19) . . ? C11A N2A C25A 119.31(19) . . ? N6A B2A N7A 126.3(2) . . ? N6A B2A N8A 127.5(2) . . ? N8A B2A N7A 106.10(19) . . ? C1B C2B H2B 119.7 . . ? C1B C2B C3B 120.6(3) . . ? C3B C2B H2B 119.7 . . ? C12B N2B B1B 106.86(19) . . ? C12B N2B C25B 120.17(19) . . ? C25B N2B B1B 130.2(2) . . ? C2A C3A C4A 127.9(3) . . ? C8A C3A C2A 117.0(2) . . ? C8A C3A C4A 115.1(3) . . ? B1A N3A C47A 123.39(19) . . ? C37A N3A B1A 118.68(19) . . ? C37A N3A C47A 114.09(19) . . ? C4B C3B C2B 128.2(3) . . ? C8B C3B C2B 116.3(3) . . ? C8B C3B C4B 115.5(3) . . ? B1B N3B C47B 124.37(19) . . ? C37B N3B B1B 117.9(2) . . ? C37B N3B C47B 114.40(18) . . ? C3A C4A H4A 119.7 . . ? C5A C4A C3A 120.6(3) . . ? C5A C4A H4A 119.7 . . ? C41A N4A C42A 114.9(2) . . ? C46A N4A C41A 118.3(2) . . ? C46A N4A C42A 114.5(2) . . ? C3B C4B H4B 119.3 . . ? C5B C4B C3B 121.4(3) . . ? C5B C4B H4B 119.3 . . ? C41B N4B C42B 113.8(2) . . ? C46B N4B C41B 118.5(2) . . ? C46B N4B C42B 114.3(2) . . ? C4A C5A H5A 118.5 . . ? C4A C5A C6A 123.0(3) . . ? C6A C5A H5A 118.5 . . ? C53A N5A C52A 114.4(2) . . ? C56A N5A C52A 115.1(2) . . ? C56A N5A C53A 118.4(2) . . ? C4B C5B H5B 118.9 . . ? C4B C5B C6B 122.2(3) . . ? C6B C5B H5B 118.9 . . ? C53B N5B C52B 114.3(2) . . ? C57B N5B C52B 114.9(2) . . ? C57B N5B C53B 118.4(2) . . ? C5A C6A H6A 120.9 . . ? C7A C6A C5A 118.3(3) . . ? C7A C6A H6A 120.9 . . ? B2A N6A C48A 123.78(19) . . ? C58A N6A B2A 117.45(19) . . ? C58A N6A C48A 114.36(18) . . ? C6A C7A C8A 118.0(2) . . ? C6A C7A C12A 138.1(2) . . ? C8A C7A C12A 103.9(2) . . ? C59A N7A B2A 131.05(19) . . ? C84A N7A B2A 106.62(19) . . ? C84A N7A C59A 120.27(18) . . ? C5B C6B H6B 120.9 . . ? C7B C6B C5B 118.3(3) . . ? C7B C6B H6B 120.9 . . ? B2B N6B C48B 123.10(18) . . ? C58B N6B B2B 117.61(19) . . ? C58B N6B C48B 114.54(18) . . ? C3A C8A C7A 124.9(2) . . ? C3A C8A C9A 122.8(2) . . ? C9A C8A C7A 112.3(2) . . ? C71A N8A B2A 130.72(19) . . ? C83A N8A B2A 106.61(19) . . ? C83A N8A C71A 120.46(18) . . ? C6B C7B C8B 118.4(2) . . ? C6B C7B C12B 138.1(2) . . ? C8B C7B C12B 103.4(2) . . ? C71B N7B B2B 132.2(2) . . ? C84B N7B B2B 105.91(19) . . ? C84B N7B C71B 119.47(19) . . ? C8A C9A C11A 103.1(2) . . ? C10A C9A C8A 118.8(2) . . ? C10A C9A C11A 138.0(2) . . ? C3B C8B C7B 124.2(3) . . ? C9B C8B C3B 123.2(2) . . ? C9B C8B C7B 112.6(2) . . ? C59B N8B B2B 131.29(19) . . ? C83B N8B B2B 106.92(18) . . ? C83B N8B C59B 119.65(18) . . ? C1A C10A H10A 120.8 . . ? C9A C10A C1A 118.5(3) . . ? C9A C10A H10A 120.8 . . ? C8B C9B C11B 103.8(2) . . ? C10B C9B C8B 118.9(2) . . ? C10B C9B C11B 137.4(2) . . ? N2A C11A C9A 138.2(2) . . ? C12A C11A N2A 110.7(2) . . ? C12A C11A C9A 110.9(2) . . ? C1B C10B H10B 120.7 . . ? C9B C10B C1B 118.6(3) . . ? C9B C10B H10B 120.7 . . ? N1A C12A C7A 139.8(2) . . ? C11A C12A N1A 110.4(2) . . ? C11A C12A C7A 109.8(2) . . ? N1B C11B C9B 138.5(2) . . ? C12B C11B N1B 111.2(2) . . ? C12B C11B C9B 110.2(2) . . ? C14A C13A N1A 120.0(2) . . ? C14A C13A C18A 121.8(2) . . ? C18A C13A N1A 118.2(2) . . ? N2B C12B C7B 140.3(2) . . ? C11B C12B N2B 109.7(2) . . ? C11B C12B C7B 109.9(2) . . ? C13A C14A C15A 117.6(2) . . ? C13A C14A C22A 121.5(2) . . ? C15A C14A C22A 120.8(2) . . ? C14B C13B N1B 117.6(2) . . ? C18B C13B N1B 119.5(2) . . ? C18B C13B C14B 122.7(2) . . ? C14A C15A H15A 119.4 . . ? C14A C15A C16A 121.1(3) . . ? C16A C15A H15A 119.4 . . ? C13B C14B C22B 123.0(2) . . ? C15B C14B C13B 116.8(2) . . ? C15B C14B C22B 120.1(2) . . ? C15A C16A H16A 120.0 . . ? C17A C16A C15A 120.0(3) . . ? C17A C16A H16A 120.0 . . ? C14B C15B H15B 119.4 . . ? C16B C15B C14B 121.3(3) . . ? C16B C15B H15B 119.4 . . ? C16A C17A H17A 119.1 . . ? C16A C17A C18A 121.8(3) . . ? C18A C17A H17A 119.1 . . ? C15B C16B H16B 119.6 . . ? C15B C16B C17B 120.7(3) . . ? C17B C16B H16B 119.6 . . ? C13A C18A C19A 122.7(2) . . ? C17A C18A C13A 117.6(3) . . ? C17A C18A C19A 119.7(2) . . ? C16B C17B H17B 119.4 . . ? C18B C17B C16B 121.3(3) . . ? C18B C17B H17B 119.3 . . ? C18A C19A H19A 107.7 . . ? C18A C19A C20A 111.3(2) . . ? C18A C19A C21A 113.2(3) . . ? C20A C19A H19A 107.7 . . ? C21A C19A H19A 107.7 . . ? C21A C19A C20A 109.1(2) . . ? C13B C18B C19B 121.4(2) . . ? C17B C18B C13B 117.2(3) . . ? C17B C18B C19B 121.4(2) . . ? C19A C20A H20A 109.5 . . ? C19A C20A H20B 109.5 . . ? C19A C20A H20C 109.5 . . ? H20A C20A H20B 109.5 . . ? H20A C20A H20C 109.5 . . ? H20B C20A H20C 109.5 . . ? C18B C19B H19B 107.5 . . ? C18B C19B C20B 109.8(2) . . ? C18B C19B C21B 113.7(3) . . ? C20B C19B H19B 107.5 . . ? C21B C19B H19B 107.5 . . ? C21B C19B C20B 110.6(2) . . ? C19A C21A H21A 109.5 . . ? C19A C21A H21B 109.5 . . ? C19A C21A H21C 109.5 . . ? H21A C21A H21B 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? C19B C20B H20D 109.5 . . ? C19B C20B H20E 109.5 . . ? C19B C20B H20F 109.5 . . ? H20D C20B H20E 109.5 . . ? H20D C20B H20F 109.5 . . ? H20E C20B H20F 109.5 . . ? C14A C22A H22A 107.6 . . ? C14A C22A C23A 111.1(2) . . ? C14A C22A C24A 113.8(2) . . ? C23A C22A H22A 107.6 . . ? C23A C22A C24A 109.0(2) . . ? C24A C22A H22A 107.6 . . ? C19B C21B H21D 109.5 . . ? C19B C21B H21E 109.5 . . ? C19B C21B H21F 109.5 . . ? H21D C21B H21E 109.5 . . ? H21D C21B H21F 109.5 . . ? H21E C21B H21F 109.5 . . ? C22A C23A H23A 109.5 . . ? C22A C23A H23B 109.5 . . ? C22A C23A H23C 109.5 . . ? H23A C23A H23B 109.5 . . ? H23A C23A H23C 109.5 . . ? H23B C23A H23C 109.5 . . ? C14B C22B H22B 107.7 . . ? C14B C22B C23B 112.3(2) . . ? C14B C22B C24B 112.1(2) . . ? C23B C22B H22B 107.7 . . ? C23B C22B C24B 109.1(2) . . ? C24B C22B H22B 107.7 . . ? C22A C24A H24A 109.5 . . ? C22A C24A H24B 109.5 . . ? C22A C24A H24C 109.5 . . ? H24A C24A H24B 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? C22B C23B H23D 109.5 . . ? C22B C23B H23E 109.5 . . ? C22B C23B H23F 109.5 . . ? H23D C23B H23E 109.5 . . ? H23D C23B H23F 109.5 . . ? H23E C23B H23F 109.5 . . ? C26A C25A N2A 119.0(2) . . ? C26A C25A C30A 122.1(2) . . ? C30A C25A N2A 118.8(2) . . ? C22B C24B H24D 109.5 . . ? C22B C24B H24E 109.5 . . ? C22B C24B H24F 109.5 . . ? H24D C24B H24E 109.5 . . ? H24D C24B H24F 109.5 . . ? H24E C24B H24F 109.5 . . ? C25A C26A C27A 117.7(2) . . ? C25A C26A C34A 122.8(2) . . ? C27A C26A C34A 119.4(2) . . ? C26B C25B N2B 118.6(2) . . ? C30B C25B N2B 119.1(2) . . ? C30B C25B C26B 122.2(2) . . ? C26A C27A H27A 119.6 . . ? C28A C27A C26A 120.9(3) . . ? C28A C27A H27A 119.6 . . ? C25B C26B C34B 121.9(2) . . ? C27B C26B C25B 116.8(2) . . ? C27B C26B C34B 121.2(2) . . ? C27A C28A H28A 119.9 . . ? C29A C28A C27A 120.2(3) . . ? C29A C28A H28A 119.9 . . ? C26B C27B H27B 118.9 . . ? C28B C27B C26B 122.2(3) . . ? C28B C27B H27B 118.9 . . ? C28A C29A H29A 119.2 . . ? C30A C29A C28A 121.6(3) . . ? C30A C29A H29A 119.2 . . ? C27B C28B H28B 120.1 . . ? C27B C28B C29B 119.8(3) . . ? C29B C28B H28B 120.1 . . ? C25A C30A C31A 121.9(2) . . ? C29A C30A C25A 117.4(2) . . ? C29A C30A C31A 120.5(2) . . ? C28B C29B H29B 119.5 . . ? C28B C29B C30B 120.9(3) . . ? C30B C29B H29B 119.5 . . ? C30A C31A H31A 107.6 . . ? C30A C31A C32A 109.8(2) . . ? C30A C31A C33A 114.3(2) . . ? C32A C31A H31A 107.6 . . ? C33A C31A H31A 107.6 . . ? C33A C31A C32A 109.6(2) . . ? C25B C30B C29B 118.0(2) . . ? C25B C30B C31B 122.2(2) . . ? C29B C30B C31B 119.8(2) . . ? C31A C32A H32A 109.5 . . ? C31A C32A H32B 109.5 . . ? C31A C32A H32C 109.5 . . ? H32A C32A H32B 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? C30B C31B H31B 107.5 . . ? C30B C31B C32B 110.6(2) . . ? C30B C31B C33B 113.6(2) . . ? C32B C31B H31B 107.5 . . ? C33B C31B H31B 107.5 . . ? C33B C31B C32B 109.9(2) . . ? C31A C33A H33A 109.5 . . ? C31A C33A H33B 109.5 . . ? C31A C33A H33C 109.5 . . ? H33A C33A H33B 109.5 . . ? H33A C33A H33C 109.5 . . ? H33B C33A H33C 109.5 . . ? C31B C32B H32D 109.5 . . ? C31B C32B H32E 109.5 . . ? C31B C32B H32F 109.5 . . ? H32D C32B H32E 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C26A C34A H34A 107.9 . . ? C26A C34A C35A 112.8(2) . . ? C26A C34A C36A 110.4(2) . . ? C35A C34A H34A 107.9 . . ? C35A C34A C36A 109.7(2) . . ? C36A C34A H34A 107.9 . . ? C31B C33B H33D 109.5 . . ? C31B C33B H33E 109.5 . . ? C31B C33B H33F 109.5 . . ? H33D C33B H33E 109.5 . . ? H33D C33B H33F 109.5 . . ? H33E C33B H33F 109.5 . . ? C34A C35A H35A 109.5 . . ? C34A C35A H35B 109.5 . . ? C34A C35A H35C 109.5 . . ? H35A C35A H35B 109.5 . . ? H35A C35A H35C 109.5 . . ? H35B C35A H35C 109.5 . . ? C26B C34B H34B 107.6 . . ? C26B C34B C35B 115.5(2) . . ? C26B C34B C36B 109.4(2) . . ? C35B C34B H34B 107.6 . . ? C35B C34B C36B 108.8(2) . . ? C36B C34B H34B 107.6 . . ? C34A C36A H36A 109.5 . . ? C34A C36A H36B 109.5 . . ? C34A C36A H36C 109.5 . . ? H36A C36A H36B 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C34B C35B H35D 109.5 . . ? C34B C35B H35E 109.5 . . ? C34B C35B H35F 109.5 . . ? H35D C35B H35E 109.5 . . ? H35D C35B H35F 109.5 . . ? H35E C35B H35F 109.5 . . ? N3A C37A H37A 118.7 . . ? C38A C37A N3A 122.5(2) . . ? C38A C37A H37A 118.7 . . ? C34B C36B H36D 109.5 . . ? C34B C36B H36E 109.5 . . ? C34B C36B H36F 109.5 . . ? H36D C36B H36E 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? C37A C38A C39A 122.1(2) . . ? C37A C38A C46A 118.7(2) . . ? C46A C38A C39A 119.2(2) . . ? N3B C37B H37B 118.5 . . ? C38B C37B N3B 122.9(2) . . ? C38B C37B H37B 118.5 . . ? C38A C39A H39A 109.7 . . ? C38A C39A H39B 109.7 . . ? C38A C39A C40A 109.9(2) . . ? H39A C39A H39B 108.2 . . ? C40A C39A H39A 109.7 . . ? C40A C39A H39B 109.7 . . ? C37B C38B C39B 122.8(2) . . ? C37B C38B C46B 117.7(2) . . ? C46B C38B C39B 119.6(2) . . ? C39A C40A H40A 109.7 . . ? C39A C40A H40B 109.7 . . ? H40A C40A H40B 108.2 . . ? C41A C40A C39A 109.6(2) . . ? C41A C40A H40A 109.7 . . ? C41A C40A H40B 109.7 . . ? C38B C39B H39C 109.6 . . ? C38B C39B H39D 109.6 . . ? C38B C39B C40B 110.3(2) . . ? H39C C39B H39D 108.1 . . ? C40B C39B H39C 109.6 . . ? C40B C39B H39D 109.6 . . ? N4A C41A C40A 111.4(2) . . ? N4A C41A H41A 109.4 . . ? N4A C41A H41B 109.4 . . ? C40A C41A H41A 109.4 . . ? C40A C41A H41B 109.4 . . ? H41A C41A H41B 108.0 . . ? C39B C40B H40C 109.6 . . ? C39B C40B H40D 109.6 . . ? H40C C40B H40D 108.1 . . ? C41B C40B C39B 110.2(2) . . ? C41B C40B H40C 109.6 . . ? C41B C40B H40D 109.6 . . ? N4A C42A H42A 109.5 . . ? N4A C42A H42B 109.5 . . ? N4A C42A C43A 110.9(2) . . ? H42A C42A H42B 108.0 . . ? C43A C42A H42A 109.5 . . ? C43A C42A H42B 109.5 . . ? N4B C41B C40B 111.3(2) . . ? N4B C41B H41C 109.4 . . ? N4B C41B H41D 109.4 . . ? C40B C41B H41C 109.4 . . ? C40B C41B H41D 109.4 . . ? H41C C41B H41D 108.0 . . ? C42A C43A H43A 109.6 . . ? C42A C43A H43B 109.6 . . ? C42A C43A C44A 110.4(2) . . ? H43A C43A H43B 108.1 . . ? C44A C43A H43A 109.6 . . ? C44A C43A H43B 109.6 . . ? N4B C42B H42C 109.6 . . ? N4B C42B H42D 109.6 . . ? N4B C42B C43B 110.3(2) . . ? H42C C42B H42D 108.1 . . ? C43B C42B H42C 109.6 . . ? C43B C42B H42D 109.6 . . ? C43A C44A H44A 109.2 . . ? C43A C44A H44B 109.2 . . ? H44A C44A H44B 107.9 . . ? C45A C44A C43A 111.8(2) . . ? C45A C44A H44A 109.2 . . ? C45A C44A H44B 109.2 . . ? C42B C43B H43C 109.5 . . ? C42B C43B H43D 109.5 . . ? C42B C43B C44B 110.9(2) . . ? H43C C43B H43D 108.0 . . ? C44B C43B H43C 109.5 . . ? C44B C43B H43D 109.5 . . ? C46A C45A C44A 122.9(2) . . ? C46A C45A C47A 119.0(2) . . ? C47A C45A C44A 118.0(2) . . ? C43B C44B H44C 109.4 . . ? C43B C44B H44D 109.4 . . ? H44C C44B H44D 108.0 . . ? C45B C44B C43B 111.4(2) . . ? C45B C44B H44C 109.4 . . ? C45B C44B H44D 109.4 . . ? N4A C46A C38A 118.3(2) . . ? C45A C46A N4A 121.8(2) . . ? C45A C46A C38A 119.6(2) . . ? C44B C45B C47B 118.2(2) . . ? C46B C45B C44B 123.3(2) . . ? C46B C45B C47B 118.5(2) . . ? N3A C47A C45A 110.76(18) . . ? N3A C47A H47A 106.4 . . ? N3A C47A C48A 109.82(18) . . ? C45A C47A H47A 106.4 . . ? C45A C47A C48A 116.31(19) . . ? C48A C47A H47A 106.4 . . ? N4B C46B C38B 117.4(2) . . ? C45B C46B N4B 122.1(2) . . ? C45B C46B C38B 120.2(2) . . ? N6A C48A C47A 110.46(18) . . ? N6A C48A H48A 106.5 . . ? N6A C48A C49A 110.74(19) . . ? C47A C48A H48A 106.5 . . ? C49A C48A C47A 115.65(19) . . ? C49A C48A H48A 106.5 . . ? N3B C47B C45B 110.44(19) . . ? N3B C47B H47B 106.6 . . ? N3B C47B C48B 110.50(17) . . ? C45B C47B H47B 106.6 . . ? C45B C47B C48B 115.57(19) . . ? C48B C47B H47B 106.6 . . ? C50A C49A C48A 118.7(2) . . ? C56A C49A C48A 118.7(2) . . ? C56A C49A C50A 122.5(2) . . ? N6B C48B C47B 109.99(17) . . ? N6B C48B H48B 106.4 . . ? N6B C48B C49B 110.65(18) . . ? C47B C48B H48B 106.4 . . ? C49B C48B C47B 116.33(19) . . ? C49B C48B H48B 106.4 . . ? C49A C50A H50A 109.4 . . ? C49A C50A H50B 109.4 . . ? C49A C50A C51A 111.3(2) . . ? H50A C50A H50B 108.0 . . ? C51A C50A H50A 109.4 . . ? C51A C50A H50B 109.4 . . ? C48B C49B C50B 118.5(2) . . ? C57B C49B C48B 118.4(2) . . ? C57B C49B C50B 123.0(2) . . ? C50A C51A H51A 109.6 . . ? C50A C51A H51B 109.6 . . ? C50A C51A C52A 110.5(2) . . ? H51A C51A H51B 108.1 . . ? C52A C51A H51A 109.6 . . ? C52A C51A H51B 109.6 . . ? C49B C50B H50C 109.3 . . ? C49B C50B H50D 109.3 . . ? C49B C50B C51B 111.6(2) . . ? H50C C50B H50D 108.0 . . ? C51B C50B H50C 109.3 . . ? C51B C50B H50D 109.3 . . ? N5A C52A C51A 109.7(2) . . ? N5A C52A H52A 109.7 . . ? N5A C52A H52B 109.7 . . ? C51A C52A H52A 109.7 . . ? C51A C52A H52B 109.7 . . ? H52A C52A H52B 108.2 . . ? C50B C51B H51C 109.6 . . ? C50B C51B H51D 109.6 . . ? H51C C51B H51D 108.1 . . ? C52B C51B C50B 110.3(2) . . ? C52B C51B H51C 109.6 . . ? C52B C51B H51D 109.6 . . ? N5A C53A H53A 109.2 . . ? N5A C53A H53B 109.2 . . ? N5A C53A C54A 111.9(2) . . ? H53A C53A H53B 107.9 . . ? C54A C53A H53A 109.2 . . ? C54A C53A H53B 109.2 . . ? N5B C52B C51B 110.5(2) . . ? N5B C52B H52C 109.5 . . ? N5B C52B H52D 109.5 . . ? C51B C52B H52C 109.5 . . ? C51B C52B H52D 109.5 . . ? H52C C52B H52D 108.1 . . ? C53A C54A H54A 109.7 . . ? C53A C54A H54B 109.7 . . ? C53A C54A C55A 110.0(2) . . ? H54A C54A H54B 108.2 . . ? C55A C54A H54A 109.7 . . ? C55A C54A H54B 109.7 . . ? N5B C53B H53C 109.4 . . ? N5B C53B H53D 109.4 . . ? N5B C53B C54B 111.0(2) . . ? H53C C53B H53D 108.0 . . ? C54B C53B H53C 109.4 . . ? C54B C53B H53D 109.4 . . ? C54A C55A H55A 109.7 . . ? C54A C55A H55B 109.7 . . ? H55A C55A H55B 108.2 . . ? C57A C55A C54A 109.9(2) . . ? C57A C55A H55A 109.7 . . ? C57A C55A H55B 109.7 . . ? C53B C54B H54C 109.6 . . ? C53B C54B H54D 109.6 . . ? C53B C54B C55B 110.3(2) . . ? H54C C54B H54D 108.1 . . ? C55B C54B H54C 109.6 . . ? C55B C54B H54D 109.6 . . ? N5A C56A C57A 117.9(2) . . ? C49A C56A N5A 122.1(2) . . ? C49A C56A C57A 119.6(2) . . ? C54B C55B H55C 109.6 . . ? C54B C55B H55D 109.6 . . ? H55C C55B H55D 108.1 . . ? C56B C55B C54B 110.4(2) . . ? C56B C55B H55C 109.6 . . ? C56B C55B H55D 109.6 . . ? C56A C57A C55A 119.3(2) . . ? C58A C57A C55A 122.4(2) . . ? C58A C57A C56A 118.3(2) . . ? C57B C56B C55B 119.5(2) . . ? C58B C56B C55B 122.2(2) . . ? C58B C56B C57B 118.2(2) . . ? N6A C58A H58A 118.8 . . ? C57A C58A N6A 122.4(2) . . ? C57A C58A H58A 118.8 . . ? N5B C57B C56B 117.3(2) . . ? C49B C57B N5B 121.9(2) . . ? C49B C57B C56B 120.4(2) . . ? C60A C59A N7A 118.1(2) . . ? C60A C59A C64A 122.3(2) . . ? C64A C59A N7A 119.6(2) . . ? N6B C58B H58B 118.7 . . ? C56B C58B N6B 122.6(2) . . ? C56B C58B H58B 118.7 . . ? C59A C60A C61A 116.9(2) . . ? C59A C60A C68A 123.5(2) . . ? C61A C60A C68A 119.6(2) . . ? C60B C59B N8B 118.9(2) . . ? C64B C59B N8B 119.0(2) . . ? C64B C59B C60B 122.1(2) . . ? C60A C61A H61A 119.3 . . ? C62A C61A C60A 121.4(3) . . ? C62A C61A H61A 119.3 . . ? C59B C60B C61B 117.1(2) . . ? C59B C60B C68B 122.7(2) . . ? C61B C60B C68B 120.0(2) . . ? C61A C62A H62A 119.6 . . ? C63A C62A C61A 120.7(3) . . ? C63A C62A H62A 119.6 . . ? C60B C61B H61B 119.0 . . ? C62B C61B C60B 121.9(2) . . ? C62B C61B H61B 119.0 . . ? C62A C63A H63A 119.4 . . ? C62A C63A C64A 121.3(3) . . ? C64A C63A H63A 119.4 . . ? C61B C62B H62B 120.0 . . ? C61B C62B C63B 120.0(2) . . ? C63B C62B H62B 120.0 . . ? C59A C64A C63A 117.3(2) . . ? C59A C64A C65A 121.5(2) . . ? C63A C64A C65A 121.1(2) . . ? C62B C63B H63B 119.6 . . ? C64B C63B C62B 120.7(2) . . ? C64B C63B H63B 119.6 . . ? C64A C65A H65A 107.8 . . ? C64A C65A C66A 110.6(2) . . ? C64A C65A C67A 113.4(2) . . ? C66A C65A H65A 107.8 . . ? C66A C65A C67A 109.2(2) . . ? C67A C65A H65A 107.8 . . ? C59B C64B C63B 118.2(2) . . ? C59B C64B C65B 121.7(2) . . ? C63B C64B C65B 120.2(2) . . ? C65A C66A H66A 109.5 . . ? C65A C66A H66B 109.5 . . ? C65A C66A H66C 109.5 . . ? H66A C66A H66B 109.5 . . ? H66A C66A H66C 109.5 . . ? H66B C66A H66C 109.5 . . ? C64B C65B H65B 107.5 . . ? C64B C65B C66B 111.6(2) . . ? C66B C65B H65B 107.5 . . ? C67B C65B C64B 112.1(2) . . ? C67B C65B H65B 107.5 . . ? C67B C65B C66B 110.4(2) . . ? C65A C67A H67A 109.5 . . ? C65A C67A H67B 109.5 . . ? C65A C67A H67C 109.5 . . ? H67A C67A H67B 109.5 . . ? H67A C67A H67C 109.5 . . ? H67B C67A H67C 109.5 . . ? C65B C66B H66D 109.5 . . ? C65B C66B H66E 109.5 . . ? C65B C66B H66F 109.5 . . ? H66D C66B H66E 109.5 . . ? H66D C66B H66F 109.5 . . ? H66E C66B H66F 109.5 . . ? C60A C68A H68A 107.9 . . ? C60A C68A C69A 111.8(2) . . ? C60A C68A C70A 112.2(2) . . ? C69A C68A H68A 107.9 . . ? C69A C68A C70A 109.1(2) . . ? C70A C68A H68A 107.9 . . ? C65B C67B H67D 109.5 . . ? C65B C67B H67E 109.5 . . ? C65B C67B H67F 109.5 . . ? H67D C67B H67E 109.5 . . ? H67D C67B H67F 109.5 . . ? H67E C67B H67F 109.5 . . ? C68A C69A H69A 109.5 . . ? C68A C69A H69B 109.5 . . ? C68A C69A H69C 109.5 . . ? H69A C69A H69B 109.5 . . ? H69A C69A H69C 109.5 . . ? H69B C69A H69C 109.5 . . ? C60B C68B H68B 107.4 . . ? C60B C68B C69B 114.2(2) . . ? C60B C68B C70B 110.3(2) . . ? C69B C68B H68B 107.4 . . ? C69B C68B C70B 109.7(2) . . ? C70B C68B H68B 107.4 . . ? C68A C70A H70A 109.5 . . ? C68A C70A H70B 109.5 . . ? C68A C70A H70C 109.5 . . ? H70A C70A H70B 109.5 . . ? H70A C70A H70C 109.5 . . ? H70B C70A H70C 109.5 . . ? C68B C69B H69D 109.5 . . ? C68B C69B H69E 109.5 . . ? C68B C69B H69F 109.5 . . ? H69D C69B H69E 109.5 . . ? H69D C69B H69F 109.5 . . ? H69E C69B H69F 109.5 . . ? C72A C71A N8A 119.6(2) . . ? C72A C71A C76A 121.9(2) . . ? C76A C71A N8A 118.4(2) . . ? C68B C70B H70D 109.5 . . ? C68B C70B H70E 109.5 . . ? C68B C70B H70F 109.5 . . ? H70D C70B H70E 109.5 . . ? H70D C70B H70F 109.5 . . ? H70E C70B H70F 109.5 . . ? C71A C72A C73A 117.9(2) . . ? C71A C72A C80A 122.0(2) . . ? C73A C72A C80A 120.1(2) . . ? C72B C71B N7B 117.8(2) . . ? C76B C71B N7B 120.0(2) . . ? C76B C71B C72B 122.1(2) . . ? C72A C73A H73A 119.1 . . ? C72A C73A C74A 121.7(3) . . ? C74A C73A H73A 119.1 . . ? C71B C72B C73B 117.2(2) . . ? C71B C72B C80B 123.3(2) . . ? C73B C72B C80B 119.5(2) . . ? C73A C74A H74A 120.3 . . ? C75A C74A C73A 119.5(2) . . ? C75A C74A H74A 120.3 . . ? C72B C73B H73B 119.3 . . ? C74B C73B C72B 121.3(3) . . ? C74B C73B H73B 119.3 . . ? C74A C75A H75A 119.1 . . ? C74A C75A C76A 121.8(2) . . ? C76A C75A H75A 119.1 . . ? C73B C74B H74B 119.9 . . ? C73B C74B C75B 120.2(3) . . ? C75B C74B H74B 119.9 . . ? C71A C76A C77A 122.5(2) . . ? C75A C76A C71A 117.2(2) . . ? C75A C76A C77A 120.3(2) . . ? C74B C75B H75B 119.2 . . ? C74B C75B C76B 121.7(3) . . ? C76B C75B H75B 119.2 . . ? C76A C77A H77A 107.5 . . ? C76A C77A C78A 110.7(3) . . ? C76A C77A C79A 114.2(2) . . ? C78A C77A H77A 107.5 . . ? C79A C77A H77A 107.5 . . ? C79A C77A C78A 109.2(2) . . ? C71B C76B C77B 121.7(2) . . ? C75B C76B C71B 117.5(2) . . ? C75B C76B C77B 120.7(2) . . ? C77A C78A H78A 109.5 . . ? C77A C78A H78B 109.5 . . ? C77A C78A H78C 109.5 . . ? H78A C78A H78B 109.5 . . ? H78A C78A H78C 109.5 . . ? H78B C78A H78C 109.5 . . ? C76B C77B H77B 107.5 . . ? C76B C77B C78B 113.6(2) . . ? C76B C77B C79B 110.3(2) . . ? C78B C77B H77B 107.5 . . ? C79B C77B H77B 107.5 . . ? C79B C77B C78B 110.3(2) . . ? C77A C79A H79A 109.5 . . ? C77A C79A H79B 109.5 . . ? C77A C79A H79C 109.5 . . ? H79A C79A H79B 109.5 . . ? H79A C79A H79C 109.5 . . ? H79B C79A H79C 109.5 . . ? C77B C78B H78D 109.5 . . ? C77B C78B H78E 109.5 . . ? C77B C78B H78F 109.5 . . ? H78D C78B H78E 109.5 . . ? H78D C78B H78F 109.5 . . ? H78E C78B H78F 109.5 . . ? C72A C80A H80A 107.5 . . ? C72A C80A C81A 111.6(2) . . ? C72A C80A C82A 112.5(2) . . ? C81A C80A H80A 107.5 . . ? C81A C80A C82A 110.0(2) . . ? C82A C80A H80A 107.5 . . ? C77B C79B H79D 109.5 . . ? C77B C79B H79E 109.5 . . ? C77B C79B H79F 109.5 . . ? H79D C79B H79E 109.5 . . ? H79D C79B H79F 109.5 . . ? H79E C79B H79F 109.5 . . ? C80A C81A H81A 109.5 . . ? C80A C81A H81B 109.5 . . ? C80A C81A H81C 109.5 . . ? H81A C81A H81B 109.5 . . ? H81A C81A H81C 109.5 . . ? H81B C81A H81C 109.5 . . ? C72B C80B H80B 107.6 . . ? C72B C80B C81B 112.1(2) . . ? C72B C80B C82B 112.0(2) . . ? C81B C80B H80B 107.6 . . ? C82B C80B H80B 107.6 . . ? C82B C80B C81B 109.6(2) . . ? C80A C82A H82A 109.5 . . ? C80A C82A H82B 109.5 . . ? C80A C82A H82C 109.5 . . ? H82A C82A H82B 109.5 . . ? H82A C82A H82C 109.5 . . ? H82B C82A H82C 109.5 . . ? C80B C81B H81D 109.5 . . ? C80B C81B H81E 109.5 . . ? C80B C81B H81F 109.5 . . ? H81D C81B H81E 109.5 . . ? H81D C81B H81F 109.5 . . ? H81E C81B H81F 109.5 . . ? N8A C83A C87A 140.1(2) . . ? C84A C83A N8A 109.9(2) . . ? C84A C83A C87A 109.7(2) . . ? C80B C82B H82D 109.5 . . ? C80B C82B H82E 109.5 . . ? C80B C82B H82F 109.5 . . ? H82D C82B H82E 109.5 . . ? H82D C82B H82F 109.5 . . ? H82E C82B H82F 109.5 . . ? N7A C84A C85A 138.2(2) . . ? C83A C84A N7A 110.8(2) . . ? C83A C84A C85A 110.8(2) . . ? N8B C83B C91B 138.8(2) . . ? C84B C83B N8B 110.0(2) . . ? C84B C83B C91B 110.9(2) . . ? C86A C85A C84A 103.3(2) . . ? C94A C85A C84A 138.2(2) . . ? C94A C85A C86A 118.5(2) . . ? N7B C84B C85B 138.8(2) . . ? C83B C84B N7B 111.0(2) . . ? C83B C84B C85B 110.0(2) . . ? C85A C86A C87A 112.3(2) . . ? C91A C86A C85A 123.1(2) . . ? C91A C86A C87A 124.7(2) . . ? C86B C85B C84B 138.2(2) . . ? C86B C85B C90B 118.4(2) . . ? C90B C85B C84B 103.4(2) . . ? C86A C87A C83A 103.9(2) . . ? C88A C87A C83A 138.3(2) . . ? C88A C87A C86A 117.8(2) . . ? C85B C86B H86B 121.0 . . ? C85B C86B C87B 118.0(3) . . ? C87B C86B H86B 121.0 . . ? C87A C88A H88A 120.8 . . ? C87A C88A C89A 118.5(3) . . ? C89A C88A H88A 120.8 . . ? C86B C87B H87B 118.4 . . ? C88B C87B C86B 123.2(3) . . ? C88B C87B H87B 118.4 . . ? C88A C89A H89A 118.7 . . ? C90A C89A C88A 122.6(3) . . ? C90A C89A H89A 118.7 . . ? C87B C88B H88B 119.8 . . ? C87B C88B C89B 120.3(3) . . ? C89B C88B H88B 119.8 . . ? C89A C90A H90A 119.6 . . ? C89A C90A C91A 120.7(3) . . ? C91A C90A H90A 119.6 . . ? C90B C89B C88B 115.7(3) . . ? C90B C89B C94B 116.5(2) . . ? C94B C89B C88B 127.8(3) . . ? C86A C91A C90A 115.7(3) . . ? C86A C91A C92A 116.6(3) . . ? C90A C91A C92A 127.6(3) . . ? C85B C90B C91B 112.4(2) . . ? C89B C90B C85B 124.3(2) . . ? C89B C90B C91B 123.3(2) . . ? C91A C92A H92A 119.7 . . ? C93A C92A C91A 120.7(3) . . ? C93A C92A H92A 119.7 . . ? C90B C91B C83B 103.3(2) . . ? C92B C91B C83B 138.5(2) . . ? C92B C91B C90B 118.2(2) . . ? C92A C93A H93A 118.8 . . ? C92A C93A C94A 122.5(3) . . ? C94A C93A H93A 118.8 . . ? C91B C92B H92B 120.4 . . ? C91B C92B C93B 119.2(2) . . ? C93B C92B H92B 120.4 . . ? C85A C94A C93A 118.7(3) . . ? C85A C94A H94A 120.7 . . ? C93A C94A H94A 120.7 . . ? C89B C94B H94B 119.6 . . ? C93B C94B C89B 120.7(3) . . ? C93B C94B H94B 119.6 . . ? C92B C93B H93B 119.0 . . ? C94B C93B C92B 122.0(3) . . ? C94B C93B H93B 119.0 . . ? 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 C1A H1A 0.9500 . ? C1A C2A 1.368(4) . ? C1A C10A 1.423(4) . ? N1A B1A 1.467(3) . ? N1A C12A 1.403(3) . ? N1A C13A 1.440(3) . ? B1A N2A 1.456(3) . ? B1A N3A 1.438(3) . ? B2B N6B 1.439(3) . ? B2B N7B 1.464(3) . ? B2B N8B 1.454(3) . ? B1B N1B 1.458(3) . ? B1B N2B 1.458(3) . ? B1B N3B 1.442(3) . ? C1B H1B 0.9500 . ? C1B C2B 1.349(4) . ? C1B C10B 1.422(4) . ? N1B C11B 1.392(3) . ? N1B C13B 1.444(3) . ? C2A H2A 0.9500 . ? C2A C3A 1.419(4) . ? N2A C11A 1.397(3) . ? N2A C25A 1.441(3) . ? B2A N6A 1.442(3) . ? B2A N7A 1.454(3) . ? B2A N8A 1.458(3) . ? C2B H2B 0.9500 . ? C2B C3B 1.428(4) . ? N2B C12B 1.400(3) . ? N2B C25B 1.439(3) . ? C3A C4A 1.429(4) . ? C3A C8A 1.396(4) . ? N3A C37A 1.413(3) . ? N3A C47A 1.487(3) . ? C3B C4B 1.415(4) . ? C3B C8B 1.398(4) . ? N3B C37B 1.410(3) . ? N3B C47B 1.486(3) . ? C4A H4A 0.9500 . ? C4A C5A 1.362(4) . ? N4A C41A 1.456(3) . ? N4A C42A 1.450(3) . ? N4A C46A 1.422(3) . ? C4B H4B 0.9500 . ? C4B C5B 1.354(4) . ? N4B C41B 1.462(4) . ? N4B C42B 1.457(3) . ? N4B C46B 1.416(3) . ? C5A H5A 0.9500 . ? C5A C6A 1.432(4) . ? N5A C52A 1.456(3) . ? N5A C53A 1.454(3) . ? N5A C56A 1.408(3) . ? C5B H5B 0.9500 . ? C5B C6B 1.443(4) . ? N5B C52B 1.456(4) . ? N5B C53B 1.453(4) . ? N5B C57B 1.422(3) . ? C6A H6A 0.9500 . ? C6A C7A 1.368(3) . ? N6A C48A 1.474(3) . ? N6A C58A 1.415(3) . ? C7A C8A 1.428(4) . ? C7A C12A 1.463(3) . ? N7A C59A 1.443(3) . ? N7A C84A 1.393(3) . ? C6B H6B 0.9500 . ? C6B C7B 1.361(4) . ? N6B C48B 1.490(3) . ? N6B C58B 1.405(3) . ? C8A C9A 1.426(4) . ? N8A C71A 1.442(3) . ? N8A C83A 1.401(3) . ? C7B C8B 1.428(4) . ? C7B C12B 1.471(3) . ? N7B C71B 1.450(3) . ? N7B C84B 1.405(3) . ? C9A C10A 1.376(3) . ? C9A C11A 1.468(3) . ? C8B C9B 1.410(4) . ? N8B C59B 1.447(3) . ? N8B C83B 1.403(3) . ? C10A H10A 0.9500 . ? C9B C10B 1.376(4) . ? C9B C11B 1.470(3) . ? C11A C12A 1.351(3) . ? C10B H10B 0.9500 . ? C11B C12B 1.352(3) . ? C13A C14A 1.400(3) . ? C13A C18A 1.412(3) . ? C14A C15A 1.399(4) . ? C14A C22A 1.524(4) . ? C13B C14B 1.416(4) . ? C13B C18B 1.399(4) . ? C15A H15A 0.9500 . ? C15A C16A 1.387(4) . ? C14B C15B 1.395(3) . ? C14B C22B 1.516(4) . ? C16A H16A 0.9500 . ? C16A C17A 1.365(4) . ? C15B H15B 0.9500 . ? C15B C16B 1.373(4) . ? C17A H17A 0.9500 . ? C17A C18A 1.389(4) . ? C16B H16B 0.9500 . ? C16B C17B 1.378(4) . ? C18A C19A 1.517(4) . ? C17B H17B 0.9500 . ? C17B C18B 1.393(4) . ? C19A H19A 1.0000 . ? C19A C20A 1.530(4) . ? C19A C21A 1.528(4) . ? C18B C19B 1.511(4) . ? C20A H20A 0.9800 . ? C20A H20B 0.9800 . ? C20A H20C 0.9800 . ? C19B H19B 1.0000 . ? C19B C20B 1.536(4) . ? C19B C21B 1.526(4) . ? C21A H21A 0.9800 . ? C21A H21B 0.9800 . ? C21A H21C 0.9800 . ? C20B H20D 0.9800 . ? C20B H20E 0.9800 . ? C20B H20F 0.9800 . ? C22A H22A 1.0000 . ? C22A C23A 1.527(4) . ? C22A C24A 1.527(4) . ? C21B H21D 0.9800 . ? C21B H21E 0.9800 . ? C21B H21F 0.9800 . ? C23A H23A 0.9800 . ? C23A H23B 0.9800 . ? C23A H23C 0.9800 . ? C22B H22B 1.0000 . ? C22B C23B 1.533(4) . ? C22B C24B 1.534(4) . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C23B H23D 0.9800 . ? C23B H23E 0.9800 . ? C23B H23F 0.9800 . ? C25A C26A 1.402(3) . ? C25A C30A 1.406(3) . ? C24B H24D 0.9800 . ? C24B H24E 0.9800 . ? C24B H24F 0.9800 . ? C26A C27A 1.397(3) . ? C26A C34A 1.514(4) . ? C25B C26B 1.413(3) . ? C25B C30B 1.397(3) . ? C27A H27A 0.9500 . ? C27A C28A 1.377(4) . ? C26B C27B 1.393(3) . ? C26B C34B 1.519(4) . ? C28A H28A 0.9500 . ? C28A C29A 1.381(4) . ? C27B H27B 0.9500 . ? C27B C28B 1.370(4) . ? C29A H29A 0.9500 . ? C29A C30A 1.384(4) . ? C28B H28B 0.9500 . ? C28B C29B 1.390(4) . ? C30A C31A 1.529(4) . ? C29B H29B 0.9500 . ? C29B C30B 1.392(3) . ? C31A H31A 1.0000 . ? C31A C32A 1.536(4) . ? C31A C33A 1.529(4) . ? C30B C31B 1.507(4) . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C31B H31B 1.0000 . ? C31B C32B 1.533(4) . ? C31B C33B 1.518(4) . ? C33A H33A 0.9800 . ? C33A H33B 0.9800 . ? C33A H33C 0.9800 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? C34A H34A 1.0000 . ? C34A C35A 1.521(4) . ? C34A C36A 1.524(4) . ? C33B H33D 0.9800 . ? C33B H33E 0.9800 . ? C33B H33F 0.9800 . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C35A H35C 0.9800 . ? C34B H34B 1.0000 . ? C34B C35B 1.513(4) . ? C34B C36B 1.524(4) . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9800 . ? C35B H35D 0.9800 . ? C35B H35E 0.9800 . ? C35B H35F 0.9800 . ? C37A H37A 0.9500 . ? C37A C38A 1.336(3) . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 0.9800 . ? C38A C39A 1.507(3) . ? C38A C46A 1.459(3) . ? C37B H37B 0.9500 . ? C37B C38B 1.337(3) . ? C39A H39A 0.9900 . ? C39A H39B 0.9900 . ? C39A C40A 1.517(4) . ? C38B C39B 1.498(4) . ? C38B C46B 1.474(3) . ? C40A H40A 0.9900 . ? C40A H40B 0.9900 . ? C40A C41A 1.503(4) . ? C39B H39C 0.9900 . ? C39B H39D 0.9900 . ? C39B C40B 1.515(4) . ? C41A H41A 0.9900 . ? C41A H41B 0.9900 . ? C40B H40C 0.9900 . ? C40B H40D 0.9900 . ? C40B C41B 1.509(4) . ? C42A H42A 0.9900 . ? C42A H42B 0.9900 . ? C42A C43A 1.511(4) . ? C41B H41C 0.9900 . ? C41B H41D 0.9900 . ? C43A H43A 0.9900 . ? C43A H43B 0.9900 . ? C43A C44A 1.535(3) . ? C42B H42C 0.9900 . ? C42B H42D 0.9900 . ? C42B C43B 1.517(4) . ? C44A H44A 0.9900 . ? C44A H44B 0.9900 . ? C44A C45A 1.512(3) . ? C43B H43C 0.9900 . ? C43B H43D 0.9900 . ? C43B C44B 1.526(3) . ? C45A C46A 1.348(3) . ? C45A C47A 1.508(3) . ? C44B H44C 0.9900 . ? C44B H44D 0.9900 . ? C44B C45B 1.505(3) . ? C45B C46B 1.346(3) . ? C45B C47B 1.512(3) . ? C47A H47A 1.0000 . ? C47A C48A 1.585(3) . ? C48A H48A 1.0000 . ? C48A C49A 1.508(3) . ? C47B H47B 1.0000 . ? C47B C48B 1.575(3) . ? C49A C50A 1.503(3) . ? C49A C56A 1.356(3) . ? C48B H48B 1.0000 . ? C48B C49B 1.512(3) . ? C50A H50A 0.9900 . ? C50A H50B 0.9900 . ? C50A C51A 1.521(4) . ? C49B C50B 1.502(3) . ? C49B C57B 1.342(3) . ? C51A H51A 0.9900 . ? C51A H51B 0.9900 . ? C51A C52A 1.514(4) . ? C50B H50C 0.9900 . ? C50B H50D 0.9900 . ? C50B C51B 1.519(4) . ? C52A H52A 0.9900 . ? C52A H52B 0.9900 . ? C51B H51C 0.9900 . ? C51B H51D 0.9900 . ? C51B C52B 1.514(4) . ? C53A H53A 0.9900 . ? C53A H53B 0.9900 . ? C53A C54A 1.495(4) . ? C52B H52C 0.9900 . ? C52B H52D 0.9900 . ? C54A H54A 0.9900 . ? C54A H54B 0.9900 . ? C54A C55A 1.526(4) . ? C53B H53C 0.9900 . ? C53B H53D 0.9900 . ? C53B C54B 1.502(4) . ? C55A H55A 0.9900 . ? C55A H55B 0.9900 . ? C55A C57A 1.512(3) . ? C54B H54C 0.9900 . ? C54B H54D 0.9900 . ? C54B C55B 1.517(4) . ? C56A C57A 1.461(3) . ? C55B H55C 0.9900 . ? C55B H55D 0.9900 . ? C55B C56B 1.512(3) . ? C57A C58A 1.341(3) . ? C56B C57B 1.463(4) . ? C56B C58B 1.335(3) . ? C58A H58A 0.9500 . ? C59A C60A 1.405(3) . ? C59A C64A 1.402(3) . ? C58B H58B 0.9500 . ? C60A C61A 1.400(4) . ? C60A C68A 1.522(4) . ? C59B C60B 1.406(3) . ? C59B C64B 1.405(3) . ? C61A H61A 0.9500 . ? C61A C62A 1.361(4) . ? C60B C61B 1.392(3) . ? C60B C68B 1.512(3) . ? C62A H62A 0.9500 . ? C62A C63A 1.372(4) . ? C61B H61B 0.9500 . ? C61B C62B 1.378(4) . ? C63A H63A 0.9500 . ? C63A C64A 1.389(4) . ? C62B H62B 0.9500 . ? C62B C63B 1.387(3) . ? C64A C65A 1.521(4) . ? C63B H63B 0.9500 . ? C63B C64B 1.390(3) . ? C65A H65A 1.0000 . ? C65A C66A 1.530(4) . ? C65A C67A 1.528(3) . ? C64B C65B 1.527(3) . ? C66A H66A 0.9800 . ? C66A H66B 0.9800 . ? C66A H66C 0.9800 . ? C65B H65B 1.0000 . ? C65B C66B 1.531(4) . ? C65B C67B 1.518(4) . ? C67A H67A 0.9800 . ? C67A H67B 0.9800 . ? C67A H67C 0.9800 . ? C66B H66D 0.9800 . ? C66B H66E 0.9800 . ? C66B H66F 0.9800 . ? C68A H68A 1.0000 . ? C68A C69A 1.528(4) . ? C68A C70A 1.527(4) . ? C67B H67D 0.9800 . ? C67B H67E 0.9800 . ? C67B H67F 0.9800 . ? C69A H69A 0.9800 . ? C69A H69B 0.9800 . ? C69A H69C 0.9800 . ? C68B H68B 1.0000 . ? C68B C69B 1.527(3) . ? C68B C70B 1.529(4) . ? C70A H70A 0.9800 . ? C70A H70B 0.9800 . ? C70A H70C 0.9800 . ? C69B H69D 0.9800 . ? C69B H69E 0.9800 . ? C69B H69F 0.9800 . ? C71A C72A 1.397(3) . ? C71A C76A 1.407(3) . ? C70B H70D 0.9800 . ? C70B H70E 0.9800 . ? C70B H70F 0.9800 . ? C72A C73A 1.389(3) . ? C72A C80A 1.514(3) . ? C71B C72B 1.409(3) . ? C71B C76B 1.403(3) . ? C73A H73A 0.9500 . ? C73A C74A 1.374(4) . ? C72B C73B 1.403(4) . ? C72B C80B 1.514(4) . ? C74A H74A 0.9500 . ? C74A C75A 1.380(4) . ? C73B H73B 0.9500 . ? C73B C74B 1.372(4) . ? C75A H75A 0.9500 . ? C75A C76A 1.394(4) . ? C74B H74B 0.9500 . ? C74B C75B 1.376(4) . ? C76A C77A 1.522(4) . ? C75B H75B 0.9500 . ? C75B C76B 1.392(3) . ? C77A H77A 1.0000 . ? C77A C78A 1.514(4) . ? C77A C79A 1.520(4) . ? C76B C77B 1.517(4) . ? C78A H78A 0.9800 . ? C78A H78B 0.9800 . ? C78A H78C 0.9800 . ? C77B H77B 1.0000 . ? C77B C78B 1.526(4) . ? C77B C79B 1.520(4) . ? C79A H79A 0.9800 . ? C79A H79B 0.9800 . ? C79A H79C 0.9800 . ? C78B H78D 0.9800 . ? C78B H78E 0.9800 . ? C78B H78F 0.9800 . ? C80A H80A 1.0000 . ? C80A C81A 1.518(4) . ? C80A C82A 1.535(4) . ? C79B H79D 0.9800 . ? C79B H79E 0.9800 . ? C79B H79F 0.9800 . ? C81A H81A 0.9800 . ? C81A H81B 0.9800 . ? C81A H81C 0.9800 . ? C80B H80B 1.0000 . ? C80B C81B 1.539(4) . ? C80B C82B 1.526(4) . ? C82A H82A 0.9800 . ? C82A H82B 0.9800 . ? C82A H82C 0.9800 . ? C81B H81D 0.9800 . ? C81B H81E 0.9800 . ? C81B H81F 0.9800 . ? C83A C84A 1.357(3) . ? C83A C87A 1.464(3) . ? C82B H82D 0.9800 . ? C82B H82E 0.9800 . ? C82B H82F 0.9800 . ? C84A C85A 1.467(3) . ? C83B C84B 1.348(3) . ? C83B C91B 1.455(3) . ? C85A C86A 1.424(3) . ? C85A C94A 1.374(3) . ? C84B C85B 1.464(3) . ? C86A C87A 1.433(3) . ? C86A C91A 1.384(3) . ? C85B C86B 1.377(3) . ? C85B C90B 1.424(3) . ? C87A C88A 1.365(3) . ? C86B H86B 0.9500 . ? C86B C87B 1.422(4) . ? C88A H88A 0.9500 . ? C88A C89A 1.427(4) . ? C87B H87B 0.9500 . ? C87B C88B 1.365(4) . ? C89A H89A 0.9500 . ? C89A C90A 1.367(4) . ? C88B H88B 0.9500 . ? C88B C89B 1.426(4) . ? C90A H90A 0.9500 . ? C90A C91A 1.414(4) . ? C89B C90B 1.394(3) . ? C89B C94B 1.419(4) . ? C91A C92A 1.422(4) . ? C90B C91B 1.426(3) . ? C92A H92A 0.9500 . ? C92A C93A 1.351(4) . ? C91B C92B 1.366(3) . ? C93A H93A 0.9500 . ? C93A C94A 1.415(4) . ? C92B H92B 0.9500 . ? C92B C93B 1.426(4) . ? C94A H94A 0.9500 . ? C94B H94B 0.9500 . ? C94B C93B 1.357(4) . ? C93B H93B 0.9500 . ? 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 C1A C2A C3A C4A -177.4(3) . . . . ? C1A C2A C3A C8A 0.5(4) . . . . ? N1A B1A N2A C11A -0.5(2) . . . . ? N1A B1A N2A C25A -162.9(2) . . . . ? N1A B1A N3A C37A 48.0(3) . . . . ? N1A B1A N3A C47A -155.3(2) . . . . ? N1A C13A C14A C15A 179.3(2) . . . . ? N1A C13A C14A C22A 1.3(4) . . . . ? N1A C13A C18A C17A -179.5(2) . . . . ? N1A C13A C18A C19A 0.4(4) . . . . ? B1A N1A C12A C7A 178.6(3) . . . . ? B1A N1A C12A C11A 0.1(3) . . . . ? B1A N1A C13A C14A 98.2(3) . . . . ? B1A N1A C13A C18A -82.6(3) . . . . ? B1A N2A C11A C9A -173.7(3) . . . . ? B1A N2A C11A C12A 0.6(3) . . . . ? B1A N2A C25A C26A -116.5(3) . . . . ? B1A N2A C25A C30A 66.9(3) . . . . ? B1A N3A C37A C38A 133.0(3) . . . . ? B1A N3A C47A C45A -114.0(2) . . . . ? B1A N3A C47A C48A 116.2(2) . . . . ? B2B N6B C48B C47B -118.6(2) . . . . ? B2B N6B C48B C49B 111.5(2) . . . . ? B2B N6B C58B C56B -131.4(2) . . . . ? B2B N7B C71B C72B 87.6(3) . . . . ? B2B N7B C71B C76B -95.3(3) . . . . ? B2B N7B C84B C83B 0.2(3) . . . . ? B2B N7B C84B C85B -175.0(3) . . . . ? B2B N8B C59B C60B -71.5(3) . . . . ? B2B N8B C59B C64B 112.1(3) . . . . ? B2B N8B C83B C84B 0.0(2) . . . . ? B2B N8B C83B C91B 172.8(3) . . . . ? B1B N1B C11B C9B -177.7(3) . . . . ? B1B N1B C11B C12B -0.8(3) . . . . ? B1B N1B C13B C14B 86.3(3) . . . . ? B1B N1B C13B C18B -98.6(3) . . . . ? B1B N2B C12B C7B 174.7(3) . . . . ? B1B N2B C12B C11B -0.6(3) . . . . ? B1B N2B C25B C26B -66.2(3) . . . . ? B1B N2B C25B C30B 117.3(3) . . . . ? B1B N3B C37B C38B -135.3(2) . . . . ? B1B N3B C47B C45B 114.7(2) . . . . ? B1B N3B C47B C48B -116.2(2) . . . . ? C1B C2B C3B C4B -177.2(3) . . . . ? C1B C2B C3B C8B 0.1(4) . . . . ? N1B B1B N2B C12B 0.1(2) . . . . ? N1B B1B N2B C25B 160.6(2) . . . . ? N1B B1B N3B C37B -45.3(3) . . . . ? N1B B1B N3B C47B 156.4(2) . . . . ? N1B C11B C12B N2B 0.9(3) . . . . ? N1B C11B C12B C7B -176.0(2) . . . . ? N1B C13B C14B C15B 172.6(2) . . . . ? N1B C13B C14B C22B -6.4(3) . . . . ? N1B C13B C18B C17B -172.9(2) . . . . ? N1B C13B C18B C19B 3.9(4) . . . . ? C2A C1A C10A C9A 1.1(4) . . . . ? C2A C3A C4A C5A 175.2(3) . . . . ? C2A C3A C8A C7A -175.6(2) . . . . ? C2A C3A C8A C9A 2.9(4) . . . . ? N2A B1A N3A C37A -128.3(3) . . . . ? N2A B1A N3A C47A 28.3(4) . . . . ? N2A C11A C12A N1A -0.4(3) . . . . ? N2A C11A C12A C7A -179.40(19) . . . . ? N2A C25A C26A C27A -175.3(2) . . . . ? N2A C25A C26A C34A 5.7(4) . . . . ? N2A C25A C30A C29A 176.5(2) . . . . ? N2A C25A C30A C31A 1.6(4) . . . . ? B2A N6A C48A C47A 119.2(2) . . . . ? B2A N6A C48A C49A -111.3(2) . . . . ? B2A N6A C58A C57A 131.5(2) . . . . ? B2A N7A C59A C60A -89.9(3) . . . . ? B2A N7A C59A C64A 91.1(3) . . . . ? B2A N7A C84A C83A -0.1(3) . . . . ? B2A N7A C84A C85A 173.9(3) . . . . ? B2A N8A C71A C72A -107.1(3) . . . . ? B2A N8A C71A C76A 75.0(3) . . . . ? B2A N8A C83A C84A 1.2(3) . . . . ? B2A N8A C83A C87A -171.4(3) . . . . ? C2B C1B C10B C9B -0.1(5) . . . . ? C2B C3B C4B C5B 175.8(3) . . . . ? C2B C3B C8B C7B -178.7(2) . . . . ? C2B C3B C8B C9B -0.2(4) . . . . ? N2B B1B N1B C11B 0.4(3) . . . . ? N2B B1B N1B C13B -162.3(2) . . . . ? N2B B1B N3B C37B 132.5(2) . . . . ? N2B B1B N3B C47B -25.8(4) . . . . ? N2B C25B C26B C27B -175.4(2) . . . . ? N2B C25B C26B C34B 1.2(3) . . . . ? N2B C25B C30B C29B 174.1(2) . . . . ? N2B C25B C30B C31B -6.6(4) . . . . ? C3A C4A C5A C6A 0.8(4) . . . . ? C3A C8A C9A C10A -4.3(4) . . . . ? C3A C8A C9A C11A 179.0(2) . . . . ? N3A B1A N2A C11A 176.5(2) . . . . ? N3A B1A N2A C25A 14.1(4) . . . . ? N3A C37A C38A C39A 176.2(2) . . . . ? N3A C37A C38A C46A -5.3(4) . . . . ? N3A C47A C48A N6A 172.54(17) . . . . ? N3A C47A C48A C49A 45.8(3) . . . . ? C3B C4B C5B C6B 2.2(4) . . . . ? C3B C8B C9B C10B 0.1(4) . . . . ? C3B C8B C9B C11B -179.2(2) . . . . ? N3B B1B N1B C11B 178.5(2) . . . . ? N3B B1B N1B C13B 15.8(4) . . . . ? N3B B1B N2B C12B -178.1(2) . . . . ? N3B B1B N2B C25B -17.5(4) . . . . ? N3B C37B C38B C39B -174.7(2) . . . . ? N3B C37B C38B C46B 6.4(4) . . . . ? N3B C47B C48B N6B -174.44(18) . . . . ? N3B C47B C48B C49B -47.7(3) . . . . ? C4A C3A C8A C7A 2.6(4) . . . . ? C4A C3A C8A C9A -178.9(2) . . . . ? C4A C5A C6A C7A 1.4(4) . . . . ? N4A C42A C43A C44A 60.1(3) . . . . ? C4B C3B C8B C7B -1.1(4) . . . . ? C4B C3B C8B C9B 177.4(2) . . . . ? C4B C5B C6B C7B -0.2(4) . . . . ? N4B C42B C43B C44B -60.1(3) . . . . ? C5A C6A C7A C8A -1.6(4) . . . . ? C5A C6A C7A C12A 179.1(3) . . . . ? N5A C53A C54A C55A -59.2(3) . . . . ? N5A C56A C57A C55A 22.8(3) . . . . ? N5A C56A C57A C58A -155.8(2) . . . . ? C5B C6B C7B C8B -2.3(4) . . . . ? C5B C6B C7B C12B -178.2(3) . . . . ? N5B C53B C54B C55B 59.9(3) . . . . ? C6A C7A C8A C3A -0.4(4) . . . . ? C6A C7A C8A C9A -179.0(2) . . . . ? C6A C7A C12A N1A 2.7(5) . . . . ? C6A C7A C12A C11A -178.8(3) . . . . ? N6A B2A N7A C59A -12.5(4) . . . . ? N6A B2A N7A C84A -175.7(2) . . . . ? N6A B2A N8A C71A 12.6(4) . . . . ? N6A B2A N8A C83A 175.2(2) . . . . ? N6A C48A C49A C50A 142.4(2) . . . . ? N6A C48A C49A C56A -34.9(3) . . . . ? C7A C8A C9A C10A 174.4(2) . . . . ? C7A C8A C9A C11A -2.3(3) . . . . ? N7A B2A N6A C48A -153.5(2) . . . . ? N7A B2A N6A C58A 51.4(3) . . . . ? N7A B2A N8A C71A -163.9(2) . . . . ? N7A B2A N8A C83A -1.2(2) . . . . ? N7A C59A C60A C61A 178.8(2) . . . . ? N7A C59A C60A C68A -1.1(3) . . . . ? N7A C59A C64A C63A -177.3(2) . . . . ? N7A C59A C64A C65A 5.7(3) . . . . ? N7A C84A C85A C86A -173.0(3) . . . . ? N7A C84A C85A C94A 5.3(5) . . . . ? C6B C7B C8B C3B 3.0(4) . . . . ? C6B C7B C8B C9B -175.7(2) . . . . ? C6B C7B C12B N2B -1.1(6) . . . . ? C6B C7B C12B C11B 174.3(3) . . . . ? N6B B2B N7B C71B 16.1(4) . . . . ? N6B B2B N7B C84B 177.8(2) . . . . ? N6B B2B N8B C59B -15.1(4) . . . . ? N6B B2B N8B C83B -177.8(2) . . . . ? N6B C48B C49B C50B -143.0(2) . . . . ? N6B C48B C49B C57B 34.4(3) . . . . ? C8A C3A C4A C5A -2.7(4) . . . . ? C8A C7A C12A N1A -176.6(3) . . . . ? C8A C7A C12A C11A 1.9(3) . . . . ? C8A C9A C10A C1A 2.2(4) . . . . ? C8A C9A C11A N2A 177.8(3) . . . . ? C8A C9A C11A C12A 3.5(3) . . . . ? N8A B2A N6A C48A 30.7(4) . . . . ? N8A B2A N6A C58A -124.4(3) . . . . ? N8A B2A N7A C59A 164.0(2) . . . . ? N8A B2A N7A C84A 0.8(2) . . . . ? N8A C71A C72A C73A -177.8(2) . . . . ? N8A C71A C72A C80A 1.7(3) . . . . ? N8A C71A C76A C75A 178.2(2) . . . . ? N8A C71A C76A C77A 0.1(3) . . . . ? N8A C83A C84A N7A -0.7(3) . . . . ? N8A C83A C84A C85A -176.46(19) . . . . ? N8A C83A C87A C86A 173.9(3) . . . . ? N8A C83A C87A C88A -3.0(5) . . . . ? C7B C8B C9B C10B 178.8(2) . . . . ? C7B C8B C9B C11B -0.5(3) . . . . ? N7B B2B N6B C48B 154.0(2) . . . . ? N7B B2B N6B C58B -51.8(3) . . . . ? N7B B2B N8B C59B 162.9(2) . . . . ? N7B B2B N8B C83B 0.1(2) . . . . ? N7B C71B C72B C73B 177.5(2) . . . . ? N7B C71B C72B C80B -2.5(4) . . . . ? N7B C71B C76B C75B -178.2(2) . . . . ? N7B C71B C76B C77B -2.7(4) . . . . ? N7B C84B C85B C86B -5.9(5) . . . . ? N7B C84B C85B C90B 173.6(3) . . . . ? C9A C11A C12A N1A 175.49(19) . . . . ? C9A C11A C12A C7A -3.5(3) . . . . ? C8B C3B C4B C5B -1.5(4) . . . . ? C8B C7B C12B N2B -177.4(3) . . . . ? C8B C7B C12B C11B -2.1(3) . . . . ? C8B C9B C10B C1B 0.0(4) . . . . ? C8B C9B C11B N1B 176.1(3) . . . . ? C8B C9B C11B C12B -0.9(3) . . . . ? N8B B2B N6B C48B -28.5(3) . . . . ? N8B B2B N6B C58B 125.7(2) . . . . ? N8B B2B N7B C71B -161.9(2) . . . . ? N8B B2B N7B C84B -0.2(2) . . . . ? N8B C59B C60B C61B -175.6(2) . . . . ? N8B C59B C60B C68B 0.2(3) . . . . ? N8B C59B C64B C63B 174.7(2) . . . . ? N8B C59B C64B C65B -5.1(3) . . . . ? N8B C83B C84B N7B -0.1(3) . . . . ? N8B C83B C84B C85B 176.49(18) . . . . ? N8B C83B C91B C90B -173.6(3) . . . . ? N8B C83B C91B C92B 3.7(5) . . . . ? C10A C1A C2A C3A -2.5(4) . . . . ? C10A C9A C11A N2A 2.1(5) . . . . ? C10A C9A C11A C12A -172.2(3) . . . . ? C9B C11B C12B N2B 178.71(19) . . . . ? C9B C11B C12B C7B 1.9(3) . . . . ? C11A N2A C25A C26A 83.0(3) . . . . ? C11A N2A C25A C30A -93.6(3) . . . . ? C11A C9A C10A C1A 177.4(3) . . . . ? C10B C1B C2B C3B 0.0(5) . . . . ? C10B C9B C11B N1B -3.1(6) . . . . ? C10B C9B C11B C12B 180.0(3) . . . . ? C12A N1A B1A N2A 0.2(2) . . . . ? C12A N1A B1A N3A -176.7(2) . . . . ? C12A N1A C13A C14A -101.5(3) . . . . ? C12A N1A C13A C18A 77.8(3) . . . . ? C12A C7A C8A C3A 179.1(2) . . . . ? C12A C7A C8A C9A 0.4(3) . . . . ? C11B N1B C13B C14B -75.0(3) . . . . ? C11B N1B C13B C18B 100.0(3) . . . . ? C11B C9B C10B C1B 179.1(3) . . . . ? C13A N1A B1A N2A 162.6(2) . . . . ? C13A N1A B1A N3A -14.4(4) . . . . ? C13A N1A C12A C7A 13.8(4) . . . . ? C13A N1A C12A C11A -164.7(2) . . . . ? C13A C14A C15A C16A -0.1(4) . . . . ? C13A C14A C22A C23A 81.1(3) . . . . ? C13A C14A C22A C24A -155.4(2) . . . . ? C13A C18A C19A C20A -110.6(3) . . . . ? C13A C18A C19A C21A 126.2(3) . . . . ? C12B N2B C25B C26B 92.1(3) . . . . ? C12B N2B C25B C30B -84.4(3) . . . . ? C12B C7B C8B C3B -179.8(2) . . . . ? C12B C7B C8B C9B 1.6(3) . . . . ? C14A C13A C18A C17A -0.2(4) . . . . ? C14A C13A C18A C19A 179.6(2) . . . . ? C14A C15A C16A C17A 0.3(4) . . . . ? C13B N1B C11B C9B -11.4(4) . . . . ? C13B N1B C11B C12B 165.6(2) . . . . ? C13B C14B C15B C16B 0.9(4) . . . . ? C13B C14B C22B C23B -120.7(3) . . . . ? C13B C14B C22B C24B 116.1(3) . . . . ? C13B C18B C19B C20B -86.4(3) . . . . ? C13B C18B C19B C21B 149.1(2) . . . . ? C15A C14A C22A C23A -96.8(3) . . . . ? C15A C14A C22A C24A 26.7(3) . . . . ? C15A C16A C17A C18A -0.5(4) . . . . ? C14B C13B C18B C17B 1.8(4) . . . . ? C14B C13B C18B C19B 178.7(2) . . . . ? C14B C15B C16B C17B 0.8(4) . . . . ? C16A C17A C18A C13A 0.4(4) . . . . ? C16A C17A C18A C19A -179.5(3) . . . . ? C15B C14B C22B C23B 60.3(3) . . . . ? C15B C14B C22B C24B -62.9(3) . . . . ? C15B C16B C17B C18B -1.3(4) . . . . ? C17A C18A C19A C20A 69.3(3) . . . . ? C17A C18A C19A C21A -54.0(3) . . . . ? C16B C17B C18B C13B -0.1(4) . . . . ? C16B C17B C18B C19B -176.9(2) . . . . ? C18A C13A C14A C15A 0.1(4) . . . . ? C18A C13A C14A C22A -177.9(2) . . . . ? C17B C18B C19B C20B 90.3(3) . . . . ? C17B C18B C19B C21B -34.2(4) . . . . ? C18B C13B C14B C15B -2.3(4) . . . . ? C18B C13B C14B C22B 178.7(2) . . . . ? C22A C14A C15A C16A 177.9(2) . . . . ? C22B C14B C15B C16B 179.9(2) . . . . ? C25A N2A C11A C9A -8.7(4) . . . . ? C25A N2A C11A C12A 165.6(2) . . . . ? C25A C26A C27A C28A -1.2(4) . . . . ? C25A C26A C34A C35A -121.5(3) . . . . ? C25A C26A C34A C36A 115.3(3) . . . . ? C25A C30A C31A C32A 86.0(3) . . . . ? C25A C30A C31A C33A -150.3(2) . . . . ? C26A C25A C30A C29A 0.0(4) . . . . ? C26A C25A C30A C31A -174.9(2) . . . . ? C26A C27A C28A C29A 0.0(4) . . . . ? C25B N2B C12B C7B 11.9(4) . . . . ? C25B N2B C12B C11B -163.4(2) . . . . ? C25B C26B C27B C28B 1.2(4) . . . . ? C25B C26B C34B C35B 147.8(2) . . . . ? C25B C26B C34B C36B -89.0(3) . . . . ? C25B C30B C31B C32B -121.1(3) . . . . ? C25B C30B C31B C33B 114.7(3) . . . . ? C27A C26A C34A C35A 59.5(3) . . . . ? C27A C26A C34A C36A -63.7(3) . . . . ? C27A C28A C29A C30A 1.3(4) . . . . ? C26B C25B C30B C29B -2.4(4) . . . . ? C26B C25B C30B C31B 177.0(2) . . . . ? C26B C27B C28B C29B -2.0(4) . . . . ? C28A C29A C30A C25A -1.3(4) . . . . ? C28A C29A C30A C31A 173.7(3) . . . . ? C27B C26B C34B C35B -35.7(3) . . . . ? C27B C26B C34B C36B 87.5(3) . . . . ? C27B C28B C29B C30B 0.5(4) . . . . ? C29A C30A C31A C32A -88.7(3) . . . . ? C29A C30A C31A C33A 34.9(3) . . . . ? C28B C29B C30B C25B 1.6(4) . . . . ? C28B C29B C30B C31B -177.8(3) . . . . ? C30A C25A C26A C27A 1.2(4) . . . . ? C30A C25A C26A C34A -177.8(2) . . . . ? C29B C30B C31B C32B 58.2(3) . . . . ? C29B C30B C31B C33B -66.0(3) . . . . ? C30B C25B C26B C27B 1.0(4) . . . . ? C30B C25B C26B C34B 177.7(2) . . . . ? C34A C26A C27A C28A 177.9(3) . . . . ? C34B C26B C27B C28B -175.5(3) . . . . ? C37A N3A C47A C45A 43.6(3) . . . . ? C37A N3A C47A C48A -86.3(2) . . . . ? C37A C38A C39A C40A 142.0(3) . . . . ? C37A C38A C46A N4A -157.8(2) . . . . ? C37A C38A C46A C45A 16.4(4) . . . . ? C38A C39A C40A C41A 55.3(3) . . . . ? C37B N3B C47B C45B -44.3(3) . . . . ? C37B N3B C47B C48B 84.8(2) . . . . ? C37B C38B C39B C40B -142.6(3) . . . . ? C37B C38B C46B N4B 156.5(2) . . . . ? C37B C38B C46B C45B -16.7(3) . . . . ? C39A C38A C46A N4A 20.7(3) . . . . ? C39A C38A C46A C45A -165.1(2) . . . . ? C39A C40A C41A N4A -60.4(3) . . . . ? C38B C39B C40B C41B -53.8(3) . . . . ? C39B C38B C46B N4B -22.5(3) . . . . ? C39B C38B C46B C45B 164.4(2) . . . . ? C39B C40B C41B N4B 59.2(3) . . . . ? C41A N4A C42A C43A 166.7(2) . . . . ? C41A N4A C46A C38A -24.5(3) . . . . ? C41A N4A C46A C45A 161.5(2) . . . . ? C42A N4A C41A C40A -175.1(2) . . . . ? C42A N4A C46A C38A -164.7(2) . . . . ? C42A N4A C46A C45A 21.2(3) . . . . ? C42A C43A C44A C45A -37.6(3) . . . . ? C41B N4B C42B C43B -168.4(2) . . . . ? C41B N4B C46B C38B 26.9(3) . . . . ? C41B N4B C46B C45B -160.1(2) . . . . ? C43A C44A C45A C46A 8.5(3) . . . . ? C43A C44A C45A C47A -169.8(2) . . . . ? C42B N4B C41B C40B 175.5(2) . . . . ? C42B N4B C46B C38B 165.4(2) . . . . ? C42B N4B C46B C45B -21.6(3) . . . . ? C42B C43B C44B C45B 38.2(3) . . . . ? C44A C45A C46A N4A 0.9(4) . . . . ? C44A C45A C46A C38A -173.1(2) . . . . ? C44A C45A C47A N3A 144.0(2) . . . . ? C44A C45A C47A C48A -89.7(3) . . . . ? C43B C44B C45B C46B -9.3(3) . . . . ? C43B C44B C45B C47B 169.5(2) . . . . ? C45A C47A C48A N6A 45.8(3) . . . . ? C45A C47A C48A C49A -81.0(3) . . . . ? C44B C45B C46B N4B 0.0(4) . . . . ? C44B C45B C46B C38B 172.8(2) . . . . ? C44B C45B C47B N3B -143.3(2) . . . . ? C44B C45B C47B C48B 90.4(3) . . . . ? C46A N4A C41A C40A 44.8(3) . . . . ? C46A N4A C42A C43A -51.7(3) . . . . ? C46A C38A C39A C40A -36.4(3) . . . . ? C46A C45A C47A N3A -34.3(3) . . . . ? C46A C45A C47A C48A 92.0(3) . . . . ? C45B C47B C48B N6B -48.1(3) . . . . ? C45B C47B C48B C49B 78.7(3) . . . . ? C47A N3A C37A C38A -25.7(3) . . . . ? C47A C45A C46A N4A 179.1(2) . . . . ? C47A C45A C46A C38A 5.1(3) . . . . ? C47A C48A C49A C50A -91.0(3) . . . . ? C47A C48A C49A C56A 91.7(3) . . . . ? C46B N4B C41B C40B -45.8(3) . . . . ? C46B N4B C42B C43B 51.2(3) . . . . ? C46B C38B C39B C40B 36.3(3) . . . . ? C46B C45B C47B N3B 35.6(3) . . . . ? C46B C45B C47B C48B -90.8(3) . . . . ? C48A N6A C58A C57A -25.9(3) . . . . ? C48A C49A C50A C51A -165.4(2) . . . . ? C48A C49A C56A N5A 177.5(2) . . . . ? C48A C49A C56A C57A 5.0(3) . . . . ? C47B N3B C37B C38B 25.1(3) . . . . ? C47B C45B C46B N4B -178.8(2) . . . . ? C47B C45B C46B C38B -6.0(3) . . . . ? C47B C48B C49B C50B 90.5(3) . . . . ? C47B C48B C49B C57B -92.0(3) . . . . ? C49A C50A C51A C52A -41.7(3) . . . . ? C49A C56A C57A C55A -164.4(2) . . . . ? C49A C56A C57A C58A 17.0(3) . . . . ? C48B N6B C58B C56B 24.9(3) . . . . ? C48B C49B C50B C51B 165.5(2) . . . . ? C48B C49B C57B N5B -177.8(2) . . . . ? C48B C49B C57B C56B -5.4(3) . . . . ? C50A C49A C56A N5A 0.3(4) . . . . ? C50A C49A C56A C57A -172.3(2) . . . . ? C50A C51A C52A N5A 61.7(3) . . . . ? C49B C50B C51B C52B 41.0(3) . . . . ? C50B C49B C57B N5B -0.5(4) . . . . ? C50B C49B C57B C56B 171.9(2) . . . . ? C50B C51B C52B N5B -60.4(3) . . . . ? C52A N5A C53A C54A -173.0(2) . . . . ? C52A N5A C56A C49A 19.6(3) . . . . ? C52A N5A C56A C57A -167.8(2) . . . . ? C53A N5A C52A C51A 167.9(2) . . . . ? C53A N5A C56A C49A 160.1(2) . . . . ? C53A N5A C56A C57A -27.3(3) . . . . ? C53A C54A C55A C57A 53.2(3) . . . . ? C52B N5B C53B C54B 171.7(2) . . . . ? C52B N5B C57B C49B -18.6(4) . . . . ? C52B N5B C57B C56B 168.7(2) . . . . ? C54A C55A C57A C56A -36.0(3) . . . . ? C54A C55A C57A C58A 142.6(2) . . . . ? C53B N5B C52B C51B -169.5(2) . . . . ? C53B N5B C57B C49B -158.7(2) . . . . ? C53B N5B C57B C56B 28.7(3) . . . . ? C53B C54B C55B C56B -52.5(3) . . . . ? C55A C57A C58A N6A 175.4(2) . . . . ? C54B C55B C56B C57B 34.7(3) . . . . ? C54B C55B C56B C58B -143.7(3) . . . . ? C56A N5A C52A C51A -50.0(3) . . . . ? C56A N5A C53A C54A 46.3(3) . . . . ? C56A C49A C50A C51A 11.9(3) . . . . ? C56A C57A C58A N6A -6.0(3) . . . . ? C55B C56B C57B N5B -22.2(3) . . . . ? C55B C56B C57B C49B 165.0(2) . . . . ? C55B C56B C58B N6B -175.6(2) . . . . ? C58A N6A C48A C47A -85.0(2) . . . . ? C58A N6A C48A C49A 44.4(3) . . . . ? C57B N5B C52B C51B 48.8(3) . . . . ? C57B N5B C53B C54B -48.0(3) . . . . ? C57B C49B C50B C51B -11.8(4) . . . . ? C57B C56B C58B N6B 6.1(4) . . . . ? C59A N7A C84A C83A -165.5(2) . . . . ? C59A N7A C84A C85A 8.5(4) . . . . ? C59A C60A C61A C62A -1.0(4) . . . . ? C59A C60A C68A C69A 118.3(3) . . . . ? C59A C60A C68A C70A -118.8(3) . . . . ? C59A C64A C65A C66A 73.6(3) . . . . ? C59A C64A C65A C67A -163.3(2) . . . . ? C58B N6B C48B C47B 86.5(2) . . . . ? C58B N6B C48B C49B -43.4(3) . . . . ? C58B C56B C57B N5B 156.2(2) . . . . ? C58B C56B C57B C49B -16.6(4) . . . . ? C60A C59A C64A C63A 3.8(4) . . . . ? C60A C59A C64A C65A -173.2(2) . . . . ? C60A C61A C62A C63A 2.6(4) . . . . ? C59B N8B C83B C84B -165.16(19) . . . . ? C59B N8B C83B C91B 7.6(4) . . . . ? C59B C60B C61B C62B 0.2(4) . . . . ? C59B C60B C68B C69B 145.3(2) . . . . ? C59B C60B C68B C70B -90.6(3) . . . . ? C59B C64B C65B C66B -129.8(2) . . . . ? C59B C64B C65B C67B 105.8(3) . . . . ? C61A C60A C68A C69A -61.6(3) . . . . ? C61A C60A C68A C70A 61.3(3) . . . . ? C61A C62A C63A C64A -1.0(4) . . . . ? C60B C59B C64B C63B -1.7(4) . . . . ? C60B C59B C64B C65B 178.5(2) . . . . ? C60B C61B C62B C63B -0.2(4) . . . . ? C62A C63A C64A C59A -2.1(4) . . . . ? C62A C63A C64A C65A 174.8(3) . . . . ? C61B C60B C68B C69B -39.1(3) . . . . ? C61B C60B C68B C70B 85.1(3) . . . . ? C61B C62B C63B C64B -0.8(4) . . . . ? C63A C64A C65A C66A -103.2(3) . . . . ? C63A C64A C65A C67A 19.9(3) . . . . ? C62B C63B C64B C59B 1.7(4) . . . . ? C62B C63B C64B C65B -178.5(2) . . . . ? C64A C59A C60A C61A -2.2(4) . . . . ? C64A C59A C60A C68A 177.8(2) . . . . ? C63B C64B C65B C66B 50.4(3) . . . . ? C63B C64B C65B C67B -74.0(3) . . . . ? C64B C59B C60B C61B 0.7(3) . . . . ? C64B C59B C60B C68B 176.5(2) . . . . ? C68A C60A C61A C62A 178.9(3) . . . . ? C68B C60B C61B C62B -175.7(2) . . . . ? C71A N8A C83A C84A 166.0(2) . . . . ? C71A N8A C83A C87A -6.6(4) . . . . ? C71A C72A C73A C74A -0.7(4) . . . . ? C71A C72A C80A C81A -106.6(3) . . . . ? C71A C72A C80A C82A 129.1(2) . . . . ? C71A C76A C77A C78A 96.5(3) . . . . ? C71A C76A C77A C79A -139.7(3) . . . . ? C72A C71A C76A C75A 0.3(3) . . . . ? C72A C71A C76A C77A -177.8(2) . . . . ? C72A C73A C74A C75A 1.0(4) . . . . ? C71B N7B C84B C83B 164.7(2) . . . . ? C71B N7B C84B C85B -10.5(4) . . . . ? C71B C72B C73B C74B 0.9(4) . . . . ? C71B C72B C80B C81B 116.3(3) . . . . ? C71B C72B C80B C82B -119.9(3) . . . . ? C71B C76B C77B C78B 156.0(2) . . . . ? C71B C76B C77B C79B -79.6(3) . . . . ? C73A C72A C80A C81A 72.9(3) . . . . ? C73A C72A C80A C82A -51.4(3) . . . . ? C73A C74A C75A C76A -0.6(4) . . . . ? C72B C71B C76B C75B -1.2(4) . . . . ? C72B C71B C76B C77B 174.3(2) . . . . ? C72B C73B C74B C75B -1.4(4) . . . . ? C74A C75A C76A C71A 0.0(4) . . . . ? C74A C75A C76A C77A 178.2(2) . . . . ? C73B C72B C80B C81B -63.7(3) . . . . ? C73B C72B C80B C82B 60.1(3) . . . . ? C73B C74B C75B C76B 0.5(4) . . . . ? C75A C76A C77A C78A -81.5(3) . . . . ? C75A C76A C77A C79A 42.2(3) . . . . ? C74B C75B C76B C71B 0.8(4) . . . . ? C74B C75B C76B C77B -174.8(3) . . . . ? C76A C71A C72A C73A 0.1(3) . . . . ? C76A C71A C72A C80A 179.6(2) . . . . ? C75B C76B C77B C78B -28.6(4) . . . . ? C75B C76B C77B C79B 95.8(3) . . . . ? C76B C71B C72B C73B 0.4(4) . . . . ? C76B C71B C72B C80B -179.6(2) . . . . ? C80A C72A C73A C74A 179.8(2) . . . . ? C80B C72B C73B C74B -179.1(3) . . . . ? C83A N8A C71A C72A 92.3(3) . . . . ? C83A N8A C71A C76A -85.7(3) . . . . ? C83A C84A C85A C86A 1.0(3) . . . . ? C83A C84A C85A C94A 179.4(3) . . . . ? C83A C87A C88A C89A 177.4(3) . . . . ? C84A N7A C59A C60A 71.4(3) . . . . ? C84A N7A C59A C64A -107.5(3) . . . . ? C84A C83A C87A C86A 1.3(3) . . . . ? C84A C83A C87A C88A -175.6(3) . . . . ? C84A C85A C86A C87A -0.2(3) . . . . ? C84A C85A C86A C91A 178.6(2) . . . . ? C84A C85A C94A C93A -178.7(3) . . . . ? C83B N8B C59B C60B 89.5(3) . . . . ? C83B N8B C59B C64B -86.9(3) . . . . ? C83B C84B C85B C86B 178.9(3) . . . . ? C83B C84B C85B C90B -1.6(3) . . . . ? C83B C91B C92B C93B -177.3(3) . . . . ? C85A C86A C87A C83A -0.7(3) . . . . ? C85A C86A C87A C88A 177.0(2) . . . . ? C85A C86A C91A C90A -177.2(2) . . . . ? C85A C86A C91A C92A 0.9(4) . . . . ? C84B N7B C71B C72B -72.1(3) . . . . ? C84B N7B C71B C76B 105.0(3) . . . . ? C84B C83B C91B C90B -0.8(3) . . . . ? C84B C83B C91B C92B 176.4(3) . . . . ? C84B C85B C86B C87B 179.6(3) . . . . ? C84B C85B C90B C89B -179.2(2) . . . . ? C84B C85B C90B C91B 1.1(3) . . . . ? C86A C85A C94A C93A -0.6(4) . . . . ? C86A C87A C88A C89A 0.8(4) . . . . ? C86A C91A C92A C93A -0.9(4) . . . . ? C85B C86B C87B C88B 0.2(4) . . . . ? C85B C90B C91B C83B -0.3(3) . . . . ? C85B C90B C91B C92B -178.2(2) . . . . ? C87A C83A C84A N7A 174.24(19) . . . . ? C87A C83A C84A C85A -1.5(3) . . . . ? C87A C86A C91A C90A 1.4(4) . . . . ? C87A C86A C91A C92A 179.5(2) . . . . ? C87A C88A C89A C90A 0.3(4) . . . . ? C86B C85B C90B C89B 0.4(4) . . . . ? C86B C85B C90B C91B -179.3(2) . . . . ? C86B C87B C88B C89B -1.2(4) . . . . ? C88A C89A C90A C91A -0.6(4) . . . . ? C87B C88B C89B C90B 1.7(4) . . . . ? C87B C88B C89B C94B -177.6(3) . . . . ? C89A C90A C91A C86A -0.3(4) . . . . ? C89A C90A C91A C92A -178.1(3) . . . . ? C88B C89B C90B C85B -1.3(4) . . . . ? C88B C89B C90B C91B 178.3(2) . . . . ? C88B C89B C94B C93B -180.0(3) . . . . ? C90A C91A C92A C93A 176.9(3) . . . . ? C89B C90B C91B C83B -179.9(2) . . . . ? C89B C90B C91B C92B 2.2(3) . . . . ? C89B C94B C93B C92B 1.0(4) . . . . ? C91A C86A C87A C83A -179.4(2) . . . . ? C91A C86A C87A C88A -1.7(4) . . . . ? C91A C92A C93A C94A 0.2(4) . . . . ? C90B C85B C86B C87B 0.2(3) . . . . ? C90B C89B C94B C93B 0.7(4) . . . . ? C90B C91B C92B C93B -0.4(3) . . . . ? C92A C93A C94A C85A 0.6(4) . . . . ? C91B C83B C84B N7B -175.04(18) . . . . ? C91B C83B C84B C85B 1.6(3) . . . . ? C91B C92B C93B C94B -1.1(4) . . . . ? C94A C85A C86A C87A -178.9(2) . . . . ? C94A C85A C86A C91A -0.2(4) . . . . ? C94B C89B C90B C85B 178.1(2) . . . . ? C94B C89B C90B C91B -2.3(3) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.500 0.000 0.000 387.8 55.0 ? 2 0.000 0.000 0.500 408.2 46.3 ? 3 0.500 0.500 0.000 744.5 147.6 ?