#------------------------------------------------------------------------------ #$Date: 2026-06-16 01:35:41 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306571 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064449.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_7064449 loop_ _publ_author_name 'Gorbachuk, Elena' 'Mikhaylov, Maxim' 'Tagiltsev, Kirill' 'Yudin, Vasily' 'Sukhikh, Taisiya' 'Sukhov, Aleksandr' 'Faizullin, Bulat' 'Shmelev, Artemiy' 'Nikiforov, Viktor' 'Sokolov, Maxim' 'Yakhvarov, Dmitry' _publ_section_title ; A highly intensive red luminescent benzotriazolate complex of {Mo6I8} with {Ag(tBuXPhos)} ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ04454E _journal_year 2026 _chemical_formula_moiety 'C210 H294 Ag6 I8 Mo6 N18 P6, 4(C F3 O3 S), 10.5[C2H6O]' _chemical_formula_sum 'C235 H357 Ag6 F12 I8 Mo6 N18 O22.5 P6 S4' _chemical_formula_weight 6574.48 _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 2025-05-27 _audit_creation_method ; Olex2 1.5 (compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188) ; _audit_update_record ; 2026-03-23 deposited with the CCDC. 2026-05-11 downloaded from the CCDC. ; _cell_angle_alpha 111.715(4) _cell_angle_beta 100.983(4) _cell_angle_gamma 98.710(4) _cell_formula_units_Z 1 _cell_length_a 17.8066(10) _cell_length_b 19.1013(10) _cell_length_c 22.6846(13) _cell_measurement_reflns_used 7447 _cell_measurement_temperature 150.00 _cell_measurement_theta_max 74.50 _cell_measurement_theta_min 2.57 _cell_volume 6825.4(7) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_collection "'Bruker APEX3" _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150.00 _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON III area detector' _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture diffractometer' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'Incoatec HELIOS multilayer mirrors' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.1163 _diffrn_reflns_av_unetI/netI 0.1072 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 88250 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.839 _diffrn_reflns_theta_min 2.176 _diffrn_source 'Incoatec IuS3.0 microfocus X-ray tube' _diffrn_source_current 1.1 _diffrn_source_power 0.055 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 13.814 _exptl_absorpt_correction_T_max 0.7538 _exptl_absorpt_correction_T_min 0.5576 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0988 before and 0.0732 after correction. The Ratio of minimum to maximum transmission is 0.7397. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.600 _exptl_crystal_description irregular _exptl_crystal_F_000 3293 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.025 _refine_diff_density_max 1.219 _refine_diff_density_min -0.962 _refine_diff_density_rms 0.138 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1551 _refine_ls_number_reflns 27385 _refine_ls_number_restraints 1109 _refine_ls_restrained_S_all 0.943 _refine_ls_R_factor_all 0.0949 _refine_ls_R_factor_gt 0.0536 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1222 _refine_ls_wR_factor_ref 0.1414 _reflns_Friedel_coverage 0.000 _reflns_number_gt 16961 _reflns_number_total 27385 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04454e2.cif _cod_data_source_block gev100_3 _cod_original_sg_symbol_H-M P-1 _cod_original_formula_sum 'C235 H357 Ag6 F12 I8 Mo6 N18 O22.50 P6 S4' _cod_database_code 7064449 _shelx_shelxl_version_number 2014/7 _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 0.724 _shelx_estimated_absorpt_t_min 0.369 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C43A-C44A 2.5 with sigma of 0.04 C43A-C45A 2.5 with sigma of 0.04 C80B-C77 \\sim C80A-C77 \\sim C77-C78B \\sim C78A-C77 \\sim C79B-C77 \\sim C79A-C77 with sigma of 0.02 C83B-C81 \\sim C83A-C81 \\sim C82B-C81 \\sim C82A-C81 \\sim C84B-C81 \\sim C84A-C81 with sigma of 0.02 C44B-C42 \\sim C44A-C42 \\sim C45A-C42 \\sim C45B-C42 \\sim C43A-C42 \\sim C43B-C42 with sigma of 0.02 C48B-C46 \\sim C48A-C46 \\sim C49B-C46 \\sim C49A-C46 \\sim C47B-C46 \\sim C47A-C46 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C46 \\sim C47A \\sim C47B \\sim C48A \\sim C48B \\sim C49A \\sim C49B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C42 \\sim C43A \\sim C43B \\sim C44A \\sim C44B \\sim C45A \\sim C45B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C81 \\sim C82A \\sim C82B \\sim C83A \\sim C83B \\sim C84A \\sim C84B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A S1 \\sim F1 \\sim F2 \\sim F3 \\sim O1 \\sim O2 \\sim O3 \\sim C1S \\sim S2A \\sim F4A \\sim F5A \\sim F6A \\sim O4A \\sim O5A \\sim O6A \\sim C2SA \\sim S2B \\sim F4B \\sim F5B \\sim F6B \\sim O4B \\sim O5B \\sim O6B \\sim C2SB \\sim S3A \\sim F7A \\sim F8A \\sim F9A \\sim O7A \\sim O8A \\sim O9A \\sim C3SA \\sim S3B \\sim F7B \\sim F8B \\sim F9B \\sim O7B \\sim O8B \\sim O9B \\sim C3SB: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(F6A) = Uanis(F4A) = Uanis(F5A) Uanis(F5B) = Uanis(F4B) = Uanis(F6B) 4. Rigid body (RIGU) restrains C78A, C78B, C79A, C79B, C80A, C80B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C81, C82A, C82B, C83A, C83B, C84A, C84B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C42, C43A, C43B, C44A, C44B, C45A, C45B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C46, C47A, C47B, C48A, C48B, C49A, C49B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 S1, F1, F2, F3, O1, O2, O3, C1S, S2A, F4A, F5A, F6A, O4A, O5A, O6A, C2SA, S2B, F4B, F5B, F6B, O4B, O5B, O6B, C2SB, S3A, F7A, F8A, F9A, O7A, O8A, O9A, C3SA, S3B, F7B, F8B, F9B, O7B, O8B, O9B, C3SB with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(C78B)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C79B)=Sof(H79D)=Sof(H79E)= Sof(H79F)=Sof(C80B)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(1) Sof(C78A)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79A)=Sof(H79A)=Sof(H79B)= Sof(H79C)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(1) Sof(C82B)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C83B)=Sof(H83D)=Sof(H83E)= Sof(H83F)=Sof(C84B)=Sof(H84D)=Sof(H84E)=Sof(H84F)=1-FVAR(2) Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C83A)=Sof(H83A)=Sof(H83B)= Sof(H83C)=Sof(C84A)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(2) Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)= Sof(H44F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(3) Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44A)=Sof(H44A)=Sof(H44B)= Sof(H44C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(3) Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48B)=Sof(H48D)=Sof(H48E)= Sof(H48F)=Sof(C49B)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(4) Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48A)=Sof(H48A)=Sof(H48B)= Sof(H48C)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(4) Sof(S3B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(O7B)=Sof(O8B)=Sof(O9B)=Sof(C3SB)=1- FVAR(5) Sof(S3A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(C3SA)= FVAR(5) Fixed Sof: S1(0.5) F1(0.5) F2(0.5) F3(0.5) O1(0.5) O2(0.5) O3(0.5) C1S(0.5) S2A(0.25) F4A(0.25) F5A(0.25) F6A(0.25) O4A(0.25) O5A(0.25) O6A(0.25) C2SA(0.25) S2B(0.25) F4B(0.25) F5B(0.25) F6B(0.25) O4B(0.25) O5B(0.25) O6B(0.25) C2SB(0.25) 6.a Free rotating group: S1(F1,F2,F3,O1,O2,O3,C1S), S2A(F4A,F5A,F6A,O4A,O5A,O6A,C2SA), S2B(F4B,F5B,F6B, O4B,O5B,O6B,C2SB), S3A(F7A,F8A,F9A,O7A,O8A,O9A,C3SA), S3B(F7B,F8B,F9B,O7B,O8B, O9B,C3SB) 6.b Ternary CH refined with riding coordinates: C27(H27), C30(H30), C33(H33), C62(H62), C65(H65), C68(H68), C97(H97), C100(H100), C103(H103) 6.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C25(H25), C37(H37), C38(H38), C39(H39), C40(H40), C51(H51), C52(H52), C53(H53), C54(H54), C58(H58), C60(H60), C72(H72), C73(H73), C74(H74), C75(H75), C86(H86), C87(H87), C88(H88), C89(H89), C93(H93), C95(H95) 6.d Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B, H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A, H35B,H35C), C43A(H43A,H43B,H43C), C43B(H43D,H43E,H43F), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F), C45A(H45A,H45B,H45C), C45B(H45D,H45E,H45F), C47A(H47A, H47B,H47C), C47B(H47D,H47E,H47F), C48A(H48A,H48B,H48C), C48B(H48D,H48E,H48F), C49A(H49A,H49B,H49C), C49B(H49D,H49E,H49F), C63(H63A,H63B,H63C), C64(H64A,H64B, H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A, H70B,H70C), C78A(H78A,H78B,H78C), C78B(H78D,H78E,H78F), C79A(H79A,H79B,H79C), C79B(H79D,H79E,H79F), C80A(H80A,H80B,H80C), C80B(H80D,H80E,H80F), C82A(H82A, H82B,H82C), C82B(H82D,H82E,H82F), C83A(H83A,H83B,H83C), C83B(H83D,H83E,H83F), C84A(H84A,H84B,H84C), C84B(H84D,H84E,H84F), C98(H98A,H98B,H98C), C99(H99A,H99B, H99C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C104(H10J,H10K,H10L), C105(H10M,H10N,H10O) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; gev100_3.res created by SHELXL-2014/7 TITL gev100_3_a.res in P-1 REM Old TITL GEV100_3 in P-1 REM SHELXT solution in P-1 REM R1 0.160, Rweak 0.008, Alpha 0.100, Orientation as input REM Formula found by SHELXT: C226 N33 P8 Ag4 I16 CELL 1.54178 17.8066 19.1013 22.6846 111.715 100.983 98.71 ZERR 1 0.001 0.001 0.0013 0.004 0.004 0.004 LATT 1 SFAC C H Ag F I Mo N O P S UNIT 235 357 6 12 8 6 18 22.5 6 4 RIGU C78A > C80B SADI C80B C77 C80A C77 C77 C78B C78A C77 C79B C77 C79A C77 RIGU C81 > C84B SADI C83B C81 C83A C81 C82B C81 C82A C81 C84B C81 C84A C81 RIGU C42 > C45B SADI C44B C42 C44A C42 C45A C42 C45B C42 C43A C42 C43B C42 RIGU C46 > C49B SADI C48B C46 C48A C46 C49B C46 C49A C46 C47B C46 C47A C46 SIMU C46 > C49B SIMU C42 > C45B SIMU C81 > C84B DANG 2.5 C43A C44A DANG 2.5 C43A C45A SIMU S1 > C3SB RIGU S1 > C3SB EADP F6A F4A F5A EADP F5B F4B F6B L.S. 10 0 0 PLAN 70 SIZE 0.09 0.04 0.025 TEMP -123.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT 6 -12 17 REM REM REM WGHT 0.052100 FVAR 0.16123 0.31206 0.39992 0.37744 0.45573 0.65516 I1 5 0.487869 0.311271 0.474260 11.00000 0.03014 0.02683 = 0.03630 0.01562 0.00465 0.00810 I2 5 0.320515 0.388855 0.398771 11.00000 0.02392 0.03098 = 0.03135 0.01289 0.00124 0.00458 I3 5 0.523923 0.485295 0.645893 11.00000 0.02854 0.03411 = 0.02829 0.01651 0.00428 0.00811 I4 5 0.643454 0.437287 0.430588 11.00000 0.02679 0.03541 = 0.03336 0.01492 0.00809 0.01157 AG1 3 0.291009 0.259703 0.146634 11.00000 0.04285 0.04352 = 0.03737 0.01571 -0.00089 0.00705 AG2 3 0.276921 0.434486 0.724087 11.00000 0.03882 0.06895 = 0.04144 0.02491 0.01305 0.01133 AG3 3 0.680988 0.290694 0.696666 11.00000 0.04563 0.03490 = 0.04128 0.02133 0.00286 0.00930 MO1 6 0.482831 0.416110 0.417127 11.00000 0.02213 0.02592 = 0.02624 0.01158 0.00280 0.00693 MO2 6 0.425024 0.439279 0.521691 11.00000 0.02189 0.02651 = 0.02660 0.01270 0.00357 0.00541 MO3 6 0.580455 0.462621 0.537033 11.00000 0.02116 0.02638 = 0.02727 0.01362 0.00316 0.00700 P1 9 0.206189 0.325488 0.106426 11.00000 0.03852 0.05099 = 0.04637 0.02175 -0.00589 0.00650 P2 9 0.316123 0.540285 0.827923 11.00000 0.03233 0.08462 = 0.03770 0.02153 0.01172 0.01229 P3 9 0.656136 0.252812 0.779986 11.00000 0.05514 0.04024 = 0.03489 0.01615 0.00314 0.00682 N1 7 0.460024 0.319440 0.319110 11.00000 0.03720 0.03263 = 0.02376 0.00780 0.00258 0.00936 N2 7 0.400573 0.319498 0.274157 11.00000 0.03556 0.03024 = 0.03079 0.00934 0.00637 0.01184 N3 7 0.391015 0.260403 0.216406 11.00000 0.05014 0.03175 = 0.03632 0.01298 0.00693 0.01230 N4 7 0.339773 0.372301 0.551272 11.00000 0.03276 0.03157 = 0.03049 0.01313 0.00798 0.00068 N5 7 0.333170 0.411105 0.612840 11.00000 0.03368 0.03884 = 0.02937 0.01305 0.01033 0.00630 N6 7 0.286038 0.364535 0.628609 11.00000 0.03459 0.04363 = 0.05162 0.02620 0.01481 0.00322 N7 7 0.671111 0.417743 0.582056 11.00000 0.02818 0.02728 = 0.03833 0.01694 0.00245 0.01147 N8 7 0.645419 0.369231 0.608567 11.00000 0.03618 0.03627 = 0.04233 0.02649 0.00614 0.01278 N9 7 0.706239 0.352359 0.638789 11.00000 0.03546 0.03171 = 0.03533 0.01528 -0.00149 0.01165 C1 1 0.491804 0.258854 0.290568 11.00000 0.03414 0.02732 = 0.03962 0.01398 0.00946 0.00605 C2 1 0.554038 0.231178 0.314036 11.00000 0.03377 0.02944 = 0.04861 0.01381 0.00685 0.00855 AFIX 43 H2 2 0.583430 0.255044 0.359004 11.00000 -1.20000 AFIX 0 C3 1 0.571031 0.168491 0.269870 11.00000 0.04964 0.05310 = 0.05870 0.02866 0.02154 0.02519 AFIX 43 H3 2 0.614778 0.150355 0.284304 11.00000 -1.20000 AFIX 0 C4 1 0.526184 0.129981 0.203994 11.00000 0.06792 0.04153 = 0.04888 0.01379 0.01747 0.02301 AFIX 43 H4 2 0.539247 0.085557 0.175539 11.00000 -1.20000 AFIX 0 C5 1 0.463622 0.154978 0.179501 11.00000 0.06974 0.03682 = 0.03993 0.01095 0.02457 0.01394 AFIX 43 H5 2 0.433224 0.129049 0.134863 11.00000 -1.20000 AFIX 0 C6 1 0.447113 0.221206 0.224311 11.00000 0.03380 0.03717 = 0.04248 0.01909 0.00712 -0.00035 C7 1 0.202336 0.413272 0.179997 11.00000 0.05648 0.04750 = 0.05867 0.01197 -0.00144 0.00815 C8 1 0.185761 0.381917 0.230211 11.00000 0.08413 0.07179 = 0.03964 0.00941 0.00310 0.02161 AFIX 137 H8A 2 0.131804 0.349390 0.214242 11.00000 -1.50000 H8B 2 0.191722 0.425391 0.272300 11.00000 -1.50000 H8C 2 0.223097 0.350809 0.236382 11.00000 -1.50000 AFIX 0 C9 1 0.284670 0.468621 0.210458 11.00000 0.07662 0.05259 = 0.09033 0.00822 -0.00480 0.01723 AFIX 137 H9A 2 0.323931 0.439414 0.216851 11.00000 -1.50000 H9B 2 0.286299 0.508975 0.253065 11.00000 -1.50000 H9C 2 0.296431 0.492869 0.180937 11.00000 -1.50000 AFIX 0 C10 1 0.139747 0.455891 0.166244 11.00000 0.06856 0.08592 = 0.07105 0.02433 0.00991 0.03879 AFIX 137 H10A 2 0.150271 0.476234 0.134029 11.00000 -1.50000 H10B 2 0.141293 0.498991 0.207246 11.00000 -1.50000 H10C 2 0.087514 0.419796 0.148630 11.00000 -1.50000 AFIX 0 C11 1 0.241029 0.352907 0.042501 11.00000 0.05528 0.06559 = 0.07293 0.04735 0.00578 0.00784 C12 1 0.330899 0.372140 0.062305 11.00000 0.04490 0.08217 = 0.10677 0.04776 0.02400 0.00768 AFIX 137 H12A 2 0.351190 0.419271 0.103326 11.00000 -1.50000 H12B 2 0.350581 0.380676 0.027399 11.00000 -1.50000 H12C 2 0.348705 0.328837 0.068923 11.00000 -1.50000 AFIX 0 C13 1 0.215989 0.424768 0.035192 11.00000 0.08299 0.08436 = 0.11089 0.06310 0.02126 0.03272 AFIX 137 H13A 2 0.158340 0.414925 0.023698 11.00000 -1.50000 H13B 2 0.235395 0.433826 0.000368 11.00000 -1.50000 H13C 2 0.238511 0.470675 0.076920 11.00000 -1.50000 AFIX 0 C14 1 0.212078 0.285168 -0.022444 11.00000 0.05241 0.09104 = 0.05753 0.04230 0.00989 0.00896 AFIX 137 H14A 2 0.229635 0.240406 -0.018711 11.00000 -1.50000 H14B 2 0.233188 0.297923 -0.055076 11.00000 -1.50000 H14C 2 0.154319 0.272504 -0.036372 11.00000 -1.50000 AFIX 0 C15 1 0.103719 0.265963 0.068773 11.00000 0.03367 0.07373 = 0.03875 0.01874 0.00132 0.01449 C16 1 0.050788 0.292488 0.032016 11.00000 0.04427 0.11092 = 0.04367 0.03822 0.00172 0.01887 AFIX 43 H16 2 0.066670 0.341550 0.030713 11.00000 -1.20000 AFIX 0 C17 1 -0.025465 0.245524 -0.002515 11.00000 0.03939 0.16925 = 0.04269 0.03450 0.00425 0.02547 AFIX 43 H17 2 -0.061041 0.262775 -0.027761 11.00000 -1.20000 AFIX 0 C18 1 -0.049357 0.174956 -0.000303 11.00000 0.04614 0.15523 = 0.05517 0.02898 0.00222 0.00035 AFIX 43 H18 2 -0.100735 0.142738 -0.024084 11.00000 -1.20000 AFIX 0 C19 1 0.002963 0.152577 0.037090 11.00000 0.06087 0.10884 = 0.05868 0.01919 0.00502 -0.02557 AFIX 43 H19 2 -0.014258 0.104283 0.039330 11.00000 -1.20000 AFIX 0 C20 1 0.080367 0.195638 0.072503 11.00000 0.05278 0.06620 = 0.04230 0.01110 0.00028 -0.00952 C21 1 0.131349 0.163348 0.112031 11.00000 0.07035 0.03836 = 0.05137 0.01184 0.01467 -0.00784 C22 1 0.120526 0.169206 0.173298 11.00000 0.06675 0.04754 = 0.04659 0.00831 0.01465 -0.00758 C23 1 0.169765 0.138882 0.208794 11.00000 0.07675 0.05062 = 0.05372 0.01892 0.02519 0.00619 AFIX 43 H23 2 0.164938 0.145086 0.251329 11.00000 -1.20000 AFIX 0 C24 1 0.224317 0.100869 0.185241 11.00000 0.07553 0.03842 = 0.05879 0.00989 0.03419 0.00640 C25 1 0.231046 0.090646 0.122831 11.00000 0.09102 0.03479 = 0.05688 0.01534 0.02307 -0.00483 AFIX 43 H25 2 0.267025 0.062546 0.105127 11.00000 -1.20000 AFIX 0 C26 1 0.184892 0.121616 0.085122 11.00000 0.06476 0.03024 = 0.03533 -0.00132 0.01703 -0.00971 C27 1 0.187699 0.103370 0.015396 11.00000 0.09037 0.05015 = 0.04342 0.00537 0.01711 -0.00433 AFIX 13 H27 2 0.165811 0.142132 0.002052 11.00000 -1.20000 AFIX 0 C28 1 0.272691 0.109755 0.007379 11.00000 0.10694 0.10281 = 0.05549 0.03418 0.04689 0.03558 AFIX 137 H28A 2 0.306921 0.159447 0.040566 11.00000 -1.50000 H28B 2 0.272273 0.106856 -0.036731 11.00000 -1.50000 H28C 2 0.292601 0.066997 0.013233 11.00000 -1.50000 AFIX 0 C29 1 0.135283 0.022340 -0.031170 11.00000 0.11271 0.06171 = 0.06112 0.00121 0.01780 -0.01914 AFIX 137 H29A 2 0.159753 -0.017366 -0.023728 11.00000 -1.50000 H29B 2 0.129357 0.015550 -0.076939 11.00000 -1.50000 H29C 2 0.083300 0.017140 -0.022552 11.00000 -1.50000 AFIX 0 C30 1 0.056095 0.206276 0.202085 11.00000 0.06235 0.09451 = 0.04746 0.01821 0.01575 0.01639 AFIX 13 H30 2 0.040550 0.241225 0.180766 11.00000 -1.20000 AFIX 0 C31 1 -0.016013 0.142681 0.188401 11.00000 0.06164 0.14758 = 0.09266 0.01758 0.02999 -0.02074 AFIX 137 H31A 2 -0.035624 0.111026 0.140866 11.00000 -1.50000 H31B 2 -0.057306 0.166331 0.204595 11.00000 -1.50000 H31C 2 -0.001529 0.109746 0.210933 11.00000 -1.50000 AFIX 0 C32 1 0.085545 0.253551 0.277745 11.00000 0.07615 0.09517 = 0.05277 0.02889 0.02419 0.03510 AFIX 137 H32A 2 0.089709 0.217887 0.299415 11.00000 -1.50000 H32B 2 0.048129 0.284243 0.292742 11.00000 -1.50000 H32C 2 0.137415 0.288410 0.288911 11.00000 -1.50000 AFIX 0 C33 1 0.274934 0.068597 0.225048 11.00000 0.10448 0.06272 = 0.06263 0.03170 0.04242 0.03700 AFIX 13 H33 2 0.319846 0.057921 0.205305 11.00000 -1.20000 AFIX 0 C34 1 0.228471 -0.009660 0.220190 11.00000 0.15267 0.04782 = 0.09118 0.02791 0.02033 0.01455 AFIX 137 H34A 2 0.177449 -0.004078 0.229058 11.00000 -1.50000 H34B 2 0.258694 -0.024497 0.252609 11.00000 -1.50000 H34C 2 0.219879 -0.049911 0.175828 11.00000 -1.50000 AFIX 0 C35 1 0.310012 0.125408 0.296632 11.00000 0.08826 0.07223 = 0.07078 0.03689 0.02166 0.02970 AFIX 137 H35A 2 0.330785 0.177117 0.298852 11.00000 -1.50000 H35B 2 0.352825 0.108067 0.317025 11.00000 -1.50000 H35C 2 0.269047 0.127678 0.320186 11.00000 -1.50000 AFIX 0 C36 1 0.292595 0.298055 0.526078 11.00000 0.02846 0.04065 = 0.04322 0.02155 0.00756 0.01765 C37 1 0.275476 0.235428 0.465009 11.00000 0.04291 0.03788 = 0.04139 0.02056 0.01118 0.01024 AFIX 43 H37 2 0.298121 0.239113 0.431262 11.00000 -1.20000 AFIX 0 C38 1 0.224912 0.168660 0.455669 11.00000 0.05656 0.02886 = 0.07383 0.00667 0.02645 0.00401 AFIX 43 H38 2 0.212742 0.124526 0.414971 11.00000 -1.20000 AFIX 0 C39 1 0.190347 0.164353 0.505916 11.00000 0.06732 0.04124 = 0.09849 0.02528 0.03211 0.00679 AFIX 43 H39 2 0.154092 0.117506 0.497236 11.00000 -1.20000 AFIX 0 C40 1 0.206913 0.224760 0.566437 11.00000 0.06290 0.04125 = 0.08448 0.03465 0.03695 0.00483 AFIX 43 H40 2 0.184518 0.220417 0.600115 11.00000 -1.20000 AFIX 0 C41 1 0.259353 0.294174 0.576077 11.00000 0.03323 0.04197 = 0.06973 0.03245 0.02577 0.01970 C42 1 0.352012 0.508270 0.895363 11.00000 0.05224 0.14018 = 0.04523 0.05005 0.01088 0.02238 PART 1 C43A 1 0.280488 0.491435 0.919830 41.00000 0.05558 0.16004 = 0.04383 0.06097 0.01416 0.02273 AFIX 137 H43A 2 0.250414 0.530743 0.921505 41.00000 -1.50000 H43B 2 0.297921 0.492824 0.964002 41.00000 -1.50000 H43C 2 0.247021 0.439885 0.889758 41.00000 -1.50000 AFIX 0 PART 2 C43B 1 0.290238 0.432143 0.879265 -41.00000 0.06387 0.14373 = 0.06631 0.05878 0.01903 0.01976 AFIX 137 H43D 2 0.236953 0.439912 0.869032 -41.00000 -1.50000 H43E 2 0.298232 0.418811 0.917397 -41.00000 -1.50000 H43F 2 0.296674 0.389820 0.841241 -41.00000 -1.50000 AFIX 0 PART 1 C44A 1 0.406862 0.582556 0.954985 41.00000 0.06090 0.14626 = 0.03643 0.06063 0.01182 0.02788 AFIX 137 H44A 2 0.459987 0.590966 0.948868 41.00000 -1.50000 H44B 2 0.409243 0.575449 0.995872 41.00000 -1.50000 H44C 2 0.385675 0.627732 0.957520 41.00000 -1.50000 AFIX 0 PART 2 C44B 1 0.365343 0.560378 0.966298 -41.00000 0.08172 0.15977 = 0.05187 0.04826 0.02169 0.03044 AFIX 137 H44D 2 0.409228 0.605424 0.979088 -41.00000 -1.50000 H44E 2 0.378059 0.531843 0.993451 -41.00000 -1.50000 H44F 2 0.317484 0.578032 0.972865 -41.00000 -1.50000 AFIX 0 PART 1 C45A 1 0.397002 0.446872 0.876325 41.00000 0.06211 0.13689 = 0.07467 0.06214 0.02763 0.02195 AFIX 137 H45A 2 0.364150 0.401846 0.836920 41.00000 -1.50000 H45B 2 0.411255 0.430995 0.912562 41.00000 -1.50000 H45C 2 0.445026 0.467619 0.867041 41.00000 -1.50000 AFIX 0 PART 2 C45B 1 0.424909 0.477734 0.884334 -41.00000 0.05973 0.09721 = 0.06863 0.05172 0.01456 0.01809 AFIX 137 H45D 2 0.413883 0.440648 0.838383 -41.00000 -1.50000 H45E 2 0.438400 0.451768 0.913516 -41.00000 -1.50000 H45F 2 0.469216 0.521194 0.894027 -41.00000 -1.50000 AFIX 0 PART 0 C46 1 0.394295 0.620114 0.827305 11.00000 0.03570 0.06402 = 0.07756 0.01490 0.01894 0.00153 PART 1 C47A 1 0.413920 0.704328 0.876401 51.00000 0.06724 0.07290 = 0.08667 0.01452 0.01627 0.00999 AFIX 137 H47A 2 0.421157 0.706693 0.921078 51.00000 -1.50000 H47B 2 0.370663 0.727916 0.866539 51.00000 -1.50000 H47C 2 0.462608 0.732725 0.873270 51.00000 -1.50000 AFIX 0 PART 2 C47B 1 0.441076 0.676747 0.898379 -51.00000 0.04843 0.06348 = 0.08278 0.00920 0.02428 -0.00148 AFIX 137 H47D 2 0.465180 0.647797 0.921314 -51.00000 -1.50000 H47E 2 0.405269 0.702443 0.921791 -51.00000 -1.50000 H47F 2 0.482444 0.715915 0.897104 -51.00000 -1.50000 AFIX 0 PART 1 C48A 1 0.361253 0.625604 0.760992 51.00000 0.02700 0.06486 = 0.07666 0.01717 0.02372 0.00132 AFIX 137 H48A 2 0.394442 0.670333 0.759314 51.00000 -1.50000 H48B 2 0.307222 0.631968 0.757569 51.00000 -1.50000 H48C 2 0.361271 0.577969 0.724303 51.00000 -1.50000 AFIX 0 PART 2 C48B 1 0.347055 0.661137 0.793761 -51.00000 0.03911 0.07150 = 0.10080 0.02430 0.02354 0.00657 AFIX 137 H48D 2 0.381322 0.709710 0.799406 -51.00000 -1.50000 H48E 2 0.303533 0.672654 0.813497 -51.00000 -1.50000 H48F 2 0.325768 0.627569 0.746693 -51.00000 -1.50000 AFIX 0 PART 1 C49A 1 0.466844 0.588970 0.815324 51.00000 0.02534 0.05700 = 0.07815 0.01260 0.01398 -0.01299 AFIX 137 H49A 2 0.449886 0.535092 0.782322 51.00000 -1.50000 H49B 2 0.498409 0.591010 0.856611 51.00000 -1.50000 H49C 2 0.498679 0.620872 0.799370 51.00000 -1.50000 AFIX 0 PART 2 C49B 1 0.448763 0.578993 0.789860 -51.00000 0.04295 0.08181 = 0.07516 0.01235 0.02149 0.00773 AFIX 137 H49D 2 0.485611 0.616634 0.782604 -51.00000 -1.50000 H49E 2 0.417228 0.538087 0.747295 -51.00000 -1.50000 H49F 2 0.478418 0.555860 0.815642 -51.00000 -1.50000 AFIX 0 PART 0 C50 1 0.232449 0.582537 0.844795 11.00000 0.03676 0.13371 = 0.04311 0.01080 0.02345 0.02242 C51 1 0.241381 0.645398 0.903345 11.00000 0.05047 0.14161 = 0.05768 0.02045 0.02328 0.02336 AFIX 43 H51 2 0.292393 0.668522 0.933259 11.00000 -1.20000 AFIX 0 C52 1 0.179611 0.675578 0.919860 11.00000 0.06674 0.20633 = 0.08363 -0.01566 0.03484 0.05077 AFIX 43 H52 2 0.188199 0.719390 0.960206 11.00000 -1.20000 AFIX 0 C53 1 0.102966 0.641278 0.876625 11.00000 0.04652 0.18703 = 0.07570 -0.01672 0.02026 0.03875 AFIX 43 H53 2 0.058854 0.659688 0.888120 11.00000 -1.20000 AFIX 0 C54 1 0.094382 0.581288 0.818241 11.00000 0.03984 0.15304 = 0.06488 0.00259 0.01272 0.03607 AFIX 43 H54 2 0.043143 0.559737 0.788549 11.00000 -1.20000 AFIX 0 C55 1 0.156260 0.548529 0.798412 11.00000 0.03664 0.12288 = 0.05418 0.02676 0.01423 0.02513 C56 1 0.137864 0.493447 0.728650 11.00000 0.03171 0.09730 = 0.05039 0.02013 -0.00043 0.01860 C57 1 0.112773 0.414405 0.708507 11.00000 0.02341 0.11485 = 0.05839 0.04205 0.01130 0.02704 C58 1 0.089759 0.363143 0.640776 11.00000 0.04767 0.08206 = 0.07702 0.03906 0.02641 0.03013 AFIX 43 H58 2 0.073420 0.308644 0.627590 11.00000 -1.20000 AFIX 0 C59 1 0.091422 0.394110 0.593134 11.00000 0.04313 0.07569 = 0.05820 0.02933 0.01103 0.02864 C60 1 0.112916 0.472171 0.612842 11.00000 0.05669 0.07568 = 0.05803 0.02341 0.01416 0.03083 AFIX 43 H60 2 0.112247 0.492025 0.580089 11.00000 -1.20000 AFIX 0 C61 1 0.135954 0.524769 0.678783 11.00000 0.03452 0.09554 = 0.05281 0.02201 0.01363 0.01902 C62 1 0.151988 0.610097 0.695418 11.00000 0.04743 0.07396 = 0.07738 0.00589 0.01275 0.01634 AFIX 13 H62 2 0.182090 0.638162 0.742884 11.00000 -1.20000 AFIX 0 C63 1 0.073441 0.636075 0.686749 11.00000 0.05406 0.08503 = 0.15001 0.05515 0.02908 0.02027 AFIX 137 H63A 2 0.043922 0.611452 0.640151 11.00000 -1.50000 H63B 2 0.085062 0.692681 0.701849 11.00000 -1.50000 H63C 2 0.041846 0.620463 0.712785 11.00000 -1.50000 AFIX 0 C64 1 0.201370 0.635466 0.654761 11.00000 0.06790 0.09479 = 0.13103 0.05786 0.03770 0.03606 AFIX 137 H64A 2 0.249887 0.617191 0.658356 11.00000 -1.50000 H64B 2 0.214813 0.692269 0.671562 11.00000 -1.50000 H64C 2 0.170852 0.613087 0.608481 11.00000 -1.50000 AFIX 0 C65 1 0.103623 0.379414 0.758741 11.00000 0.04625 0.12598 = 0.10736 0.07518 0.01114 0.03705 AFIX 13 H65 2 0.134198 0.419740 0.803349 11.00000 -1.20000 AFIX 0 C66 1 0.134415 0.308193 0.747998 11.00000 0.05969 0.16960 = 0.16524 0.11475 0.02146 0.03214 AFIX 137 H66A 2 0.103428 0.266416 0.705693 11.00000 -1.50000 H66B 2 0.130148 0.291765 0.783605 11.00000 -1.50000 H66C 2 0.189822 0.319788 0.747665 11.00000 -1.50000 AFIX 0 C67 1 0.016854 0.361781 0.759319 11.00000 0.05628 0.17639 = 0.12207 0.10674 0.02401 0.03703 AFIX 137 H67A 2 -0.000094 0.410407 0.774580 11.00000 -1.50000 H67B 2 0.010955 0.336174 0.789042 11.00000 -1.50000 H67C 2 -0.015719 0.327500 0.714703 11.00000 -1.50000 AFIX 0 C68 1 0.064728 0.336474 0.520541 11.00000 0.08582 0.09069 = 0.07950 0.02994 0.02063 0.03528 AFIX 13 H68 2 0.074583 0.285464 0.518198 11.00000 -1.20000 AFIX 0 C69 1 -0.023310 0.324464 0.493271 11.00000 0.06435 0.18383 = 0.07776 -0.00316 -0.00473 0.00474 AFIX 137 H69A 2 -0.052153 0.301848 0.517277 11.00000 -1.50000 H69B 2 -0.039425 0.289237 0.446431 11.00000 -1.50000 H69C 2 -0.035127 0.374562 0.498519 11.00000 -1.50000 AFIX 0 C70 1 0.114241 0.364216 0.478443 11.00000 0.11338 0.13241 = 0.06133 0.04079 0.03994 0.05449 AFIX 137 H70A 2 0.104534 0.413596 0.479052 11.00000 -1.50000 H70B 2 0.098191 0.324948 0.432912 11.00000 -1.50000 H70C 2 0.170541 0.371216 0.497397 11.00000 -1.50000 AFIX 0 C71 1 0.751433 0.431272 0.596638 11.00000 0.03028 0.02716 = 0.03994 0.01281 0.00290 0.00920 C72 1 0.808400 0.475305 0.579708 11.00000 0.03539 0.04167 = 0.04412 0.02296 0.00609 0.01185 AFIX 43 H72 2 0.793815 0.502925 0.553845 11.00000 -1.20000 AFIX 0 C73 1 0.886167 0.475888 0.602815 11.00000 0.02359 0.07826 = 0.06369 0.03550 0.00836 0.01023 AFIX 43 H73 2 0.926132 0.505407 0.593122 11.00000 -1.20000 AFIX 0 C74 1 0.908069 0.434096 0.640291 11.00000 0.03348 0.07223 = 0.06041 0.03689 0.01482 0.02286 AFIX 43 H74 2 0.962317 0.436124 0.655044 11.00000 -1.20000 AFIX 0 C75 1 0.853487 0.390713 0.656029 11.00000 0.04130 0.05589 = 0.04914 0.02648 0.00384 0.02291 AFIX 43 H75 2 0.868543 0.362823 0.681529 11.00000 -1.20000 AFIX 0 C76 1 0.773137 0.389255 0.632471 11.00000 0.03439 0.03855 = 0.03197 0.01532 0.00070 0.01633 C77 1 0.750761 0.281675 0.848907 11.00000 0.06204 0.07261 = 0.04392 0.03199 -0.00888 0.00845 PART 1 C78A 1 0.755126 0.229869 0.886431 21.00000 0.04454 0.05677 = 0.07594 0.01481 0.01346 0.01306 AFIX 137 H78A 2 0.806400 0.247901 0.919145 21.00000 -1.50000 H78B 2 0.748817 0.176153 0.855474 21.00000 -1.50000 H78C 2 0.712963 0.232303 0.908758 21.00000 -1.50000 AFIX 0 PART 2 C78B 1 0.793675 0.218617 0.830415 -21.00000 0.09905 0.06683 = 0.08254 -0.01191 -0.05284 0.04443 AFIX 137 H78D 2 0.804840 0.210980 0.788093 -21.00000 -1.50000 H78E 2 0.760944 0.170234 0.826639 -21.00000 -1.50000 H78F 2 0.843355 0.233327 0.864399 -21.00000 -1.50000 AFIX 0 PART 1 C79A 1 0.766053 0.367830 0.892670 21.00000 0.06255 0.03874 = 0.08385 0.02374 -0.00040 -0.00301 AFIX 137 H79A 2 0.774372 0.398168 0.866815 21.00000 -1.50000 H79B 2 0.813112 0.383085 0.929350 21.00000 -1.50000 H79C 2 0.720513 0.377665 0.910002 21.00000 -1.50000 AFIX 0 PART 2 C79B 1 0.737954 0.295719 0.917399 -21.00000 0.07571 0.12035 = 0.05170 0.02748 -0.01174 0.00842 AFIX 137 H79D 2 0.712370 0.338806 0.931259 -21.00000 -1.50000 H79E 2 0.788998 0.308653 0.949323 -21.00000 -1.50000 H79F 2 0.704364 0.248613 0.915095 -21.00000 -1.50000 AFIX 0 PART 1 C80A 1 0.809236 0.258925 0.807432 21.00000 0.08059 0.05211 = 0.06100 0.01634 -0.00953 0.02550 AFIX 137 H80A 2 0.804901 0.282251 0.775418 21.00000 -1.50000 H80B 2 0.796996 0.202246 0.784071 21.00000 -1.50000 H80C 2 0.863068 0.277781 0.836384 21.00000 -1.50000 AFIX 0 PART 2 C80B 1 0.801168 0.359071 0.854631 -21.00000 0.09911 0.05615 = 0.07407 0.01040 -0.03145 -0.01527 AFIX 137 H80D 2 0.814283 0.350990 0.812927 -21.00000 -1.50000 H80E 2 0.849860 0.376004 0.890099 -21.00000 -1.50000 H80F 2 0.771117 0.398979 0.864474 -21.00000 -1.50000 AFIX 0 PART 0 C81 1 0.576789 0.295864 0.813949 11.00000 0.05114 0.07661 = 0.06043 0.01752 0.01258 0.01643 PART 1 C82A 1 0.577226 0.277680 0.875187 31.00000 0.04315 0.05956 = 0.05906 0.00559 0.02221 0.02206 AFIX 137 H82A 2 0.573517 0.222145 0.862920 31.00000 -1.50000 H82B 2 0.532141 0.291446 0.891740 31.00000 -1.50000 H82C 2 0.626297 0.307954 0.909605 31.00000 -1.50000 AFIX 0 PART 2 C82B 1 0.538860 0.271730 0.859219 -31.00000 0.05617 0.07847 = 0.07248 0.02347 0.01546 0.01023 AFIX 137 H82D 2 0.510529 0.216846 0.836306 -31.00000 -1.50000 H82E 2 0.501695 0.303452 0.872736 -31.00000 -1.50000 H82F 2 0.579539 0.279101 0.898233 -31.00000 -1.50000 AFIX 0 PART 1 C83A 1 0.497565 0.239298 0.767102 31.00000 0.04959 0.08691 = 0.06246 0.01926 0.01612 0.01439 AFIX 137 H83A 2 0.490772 0.240317 0.723552 31.00000 -1.50000 H83B 2 0.453963 0.255315 0.784952 31.00000 -1.50000 H83C 2 0.497888 0.186510 0.763195 31.00000 -1.50000 AFIX 0 PART 2 C83B 1 0.514693 0.288781 0.754285 -31.00000 0.06814 0.08646 = 0.06206 0.01833 0.00789 0.02204 AFIX 137 H83D 2 0.488662 0.233867 0.727125 -31.00000 -1.50000 H83E 2 0.540028 0.310964 0.728257 -31.00000 -1.50000 H83F 2 0.475451 0.316957 0.769099 -31.00000 -1.50000 AFIX 0 PART 1 C84A 1 0.581672 0.377456 0.819803 31.00000 0.04692 0.08153 = 0.09717 0.03367 0.01133 0.02425 AFIX 137 H84A 2 0.589731 0.380677 0.779244 31.00000 -1.50000 H84B 2 0.625965 0.413102 0.857203 31.00000 -1.50000 H84C 2 0.532504 0.391831 0.826781 31.00000 -1.50000 AFIX 0 PART 2 C84B 1 0.609470 0.385606 0.845956 -31.00000 0.05282 0.06905 = 0.06200 0.02624 0.02318 0.03317 AFIX 137 H84D 2 0.648830 0.400930 0.887916 -31.00000 -1.50000 H84E 2 0.566134 0.410813 0.853797 -31.00000 -1.50000 H84F 2 0.634035 0.401608 0.816318 -31.00000 -1.50000 AFIX 0 PART 0 C85 1 0.616851 0.147636 0.743938 11.00000 0.04591 0.04541 = 0.04908 0.02977 0.00216 0.00025 C86 1 0.599674 0.110115 0.783198 11.00000 0.07359 0.07076 = 0.06352 0.05029 0.00830 0.00593 AFIX 43 H86 2 0.613271 0.139822 0.829451 11.00000 -1.20000 AFIX 0 C87 1 0.564722 0.033762 0.759718 11.00000 0.07754 0.07412 = 0.07629 0.05670 0.01740 0.00678 AFIX 43 H87 2 0.555164 0.010711 0.789043 11.00000 -1.20000 AFIX 0 C88 1 0.542987 -0.010525 0.692493 11.00000 0.07705 0.04838 = 0.09741 0.04791 0.00654 0.00193 AFIX 43 H88 2 0.515813 -0.063697 0.674869 11.00000 -1.20000 AFIX 0 C89 1 0.561103 0.023194 0.651912 11.00000 0.05293 0.03845 = 0.05846 0.02321 -0.00219 0.00209 AFIX 43 H89 2 0.548477 -0.008227 0.606009 11.00000 -1.20000 AFIX 0 C90 1 0.597954 0.103078 0.675192 11.00000 0.03785 0.03622 = 0.06481 0.03269 -0.00081 0.00145 C91 1 0.614643 0.129305 0.622323 11.00000 0.05055 0.02652 = 0.03894 0.01423 0.00231 0.00784 C92 1 0.688797 0.131013 0.608191 11.00000 0.04660 0.02039 = 0.04687 0.01064 -0.00270 -0.00078 C93 1 0.700205 0.143773 0.553459 11.00000 0.04354 0.03395 = 0.05132 0.01793 0.01167 0.00611 AFIX 43 H93 2 0.750153 0.145067 0.544294 11.00000 -1.20000 AFIX 0 C94 1 0.638623 0.154634 0.512156 11.00000 0.05705 0.03429 = 0.03900 0.01733 0.00141 0.01412 C95 1 0.567428 0.152972 0.526223 11.00000 0.04963 0.03168 = 0.03795 0.01792 0.00362 0.01573 AFIX 43 H95 2 0.525907 0.160673 0.497918 11.00000 -1.20000 AFIX 0 C96 1 0.552588 0.140388 0.580681 11.00000 0.04814 0.02714 = 0.03964 0.01426 0.00355 0.00736 C97 1 0.470228 0.136464 0.589464 11.00000 0.05494 0.03936 = 0.04213 0.01856 0.00706 0.01576 AFIX 13 H97 2 0.471962 0.135173 0.633365 11.00000 -1.20000 AFIX 0 C98 1 0.439802 0.207677 0.589109 11.00000 0.08746 0.05432 = 0.09136 0.03623 0.04806 0.04406 AFIX 137 H98A 2 0.481601 0.255071 0.616080 11.00000 -1.50000 H98B 2 0.394013 0.209938 0.607211 11.00000 -1.50000 H98C 2 0.424438 0.203321 0.543811 11.00000 -1.50000 AFIX 0 C99 1 0.411757 0.063611 0.537785 11.00000 0.05235 0.08287 = 0.06304 0.01843 0.01121 0.01988 AFIX 137 H99A 2 0.404901 0.065603 0.494578 11.00000 -1.50000 H99B 2 0.360962 0.059901 0.548553 11.00000 -1.50000 H99C 2 0.431493 0.018086 0.536710 11.00000 -1.50000 AFIX 0 C100 1 0.755945 0.113262 0.649155 11.00000 0.04741 0.04239 = 0.06557 0.02590 -0.00147 0.01041 AFIX 13 H100 2 0.743825 0.118816 0.691704 11.00000 -1.20000 AFIX 0 C101 1 0.761929 0.029308 0.613434 11.00000 0.05996 0.06181 = 0.08108 0.03950 -0.00007 0.02630 AFIX 137 H10D 2 0.713025 -0.006799 0.607770 11.00000 -1.50000 H10E 2 0.806435 0.019643 0.639591 11.00000 -1.50000 H10F 2 0.770143 0.021553 0.570165 11.00000 -1.50000 AFIX 0 C102 1 0.836764 0.169193 0.665145 11.00000 0.04791 0.08244 = 0.10766 0.06379 -0.00947 0.00465 AFIX 137 H10G 2 0.853680 0.158965 0.624719 11.00000 -1.50000 H10H 2 0.875801 0.161045 0.697211 11.00000 -1.50000 H10I 2 0.832013 0.223003 0.683637 11.00000 -1.50000 AFIX 0 C103 1 0.650643 0.162029 0.448779 11.00000 0.05246 0.04722 = 0.04661 0.01912 0.01283 0.01172 AFIX 13 H103 2 0.599357 0.164898 0.423749 11.00000 -1.20000 AFIX 0 C104 1 0.674312 0.092293 0.404933 11.00000 0.10820 0.05488 = 0.05235 0.02801 0.02175 0.04093 AFIX 137 H10J 2 0.724049 0.087730 0.428785 11.00000 -1.50000 H10K 2 0.681125 0.098818 0.365256 11.00000 -1.50000 H10L 2 0.633089 0.045178 0.392369 11.00000 -1.50000 AFIX 0 C105 1 0.712185 0.237335 0.466229 11.00000 0.07935 0.05764 = 0.05243 0.03018 0.01000 0.01233 AFIX 137 H10M 2 0.692845 0.282166 0.489951 11.00000 -1.50000 H10N 2 0.721161 0.239969 0.425716 11.00000 -1.50000 H10O 2 0.761787 0.237884 0.494145 11.00000 -1.50000 AFIX 6 PART -1 S1 10 0.997555 0.515448 1.016066 10.50000 0.08985 0.12196 = 0.08092 0.02465 -0.03742 0.04292 F1 4 1.108299 0.498455 0.951727 10.50000 0.13979 0.19344 = 0.14962 0.08775 -0.00563 0.07638 F2 4 1.020261 0.392848 0.922897 10.50000 0.23815 0.15408 = 0.13101 0.05845 0.00262 0.08388 F3 4 0.992802 0.480714 0.890435 10.50000 0.12452 0.15771 = 0.10274 0.06354 -0.00254 0.07541 O1 8 1.014798 0.596379 1.027152 10.50000 0.16537 0.12924 = 0.09855 0.04728 -0.03278 0.05138 O2 8 1.045994 0.496531 1.064059 10.50000 0.07054 0.11096 = 0.08757 0.04169 -0.03573 0.01949 O3 8 0.914796 0.476388 0.994375 10.50000 0.09420 0.15948 = 0.09417 0.01872 -0.03343 0.03576 C1S 1 1.031348 0.469655 0.941708 10.50000 0.14026 0.14598 = 0.10199 0.05519 -0.00836 0.07290 AFIX 6 S2A 10 0.383510 0.065598 0.833975 10.25000 0.14769 0.18150 = 0.23290 0.05766 0.08255 0.02360 F4A 4 0.507158 0.184995 0.905691 10.25000 0.12555 0.20491 = 0.23337 0.05917 0.10693 0.00934 F5A 4 0.452282 0.135434 0.962683 10.25000 0.12555 0.20491 = 0.23337 0.05917 0.10693 0.00934 F6A 4 0.396892 0.207365 0.923491 10.25000 0.12555 0.20491 = 0.23337 0.05917 0.10693 0.00934 O4A 8 0.437225 0.015345 0.829306 10.25000 0.19548 0.22914 = 0.26087 0.06295 0.08335 0.05433 O5A 8 0.374314 0.097049 0.784767 10.25000 0.18006 0.21684 = 0.24724 0.07307 0.09070 0.03306 O6A 8 0.311914 0.040747 0.849532 10.25000 0.16492 0.23335 = 0.26440 0.08785 0.08997 0.03100 C2SA 1 0.437569 0.152577 0.910129 10.25000 0.12274 0.20138 = 0.23009 0.05995 0.10425 0.00766 AFIX 6 PART -2 S2B 10 0.417478 0.207954 0.946674 10.25000 0.06422 0.14063 = 0.14896 0.04196 0.06622 -0.00131 F4B 4 0.393964 0.062614 0.936424 10.25000 0.14477 0.17616 = 0.22042 0.06336 0.08002 0.02758 F5B 4 0.403499 0.073539 0.846873 10.25000 0.14477 0.17616 = 0.22042 0.06336 0.08002 0.02758 F6B 4 0.507406 0.106824 0.926806 10.25000 0.14477 0.17616 = 0.22042 0.06336 0.08002 0.02758 O4B 8 0.461787 0.245540 0.914842 10.25000 0.12872 0.19718 = 0.20247 0.07594 0.08198 0.00995 O5B 8 0.450990 0.233107 1.016530 10.25000 0.13027 0.19169 = 0.18171 0.06191 0.06735 0.01444 O6B 8 0.332865 0.195308 0.925729 10.25000 0.10187 0.20806 = 0.22894 0.07753 0.06560 0.01275 C2SB 1 0.431239 0.107915 0.912550 10.25000 0.13076 0.17330 = 0.21224 0.06097 0.07990 0.02126 AFIX 6 PART -1 S3A 10 0.334669 0.898499 1.036073 61.00000 0.09073 0.07106 = 0.06253 0.02765 0.02915 0.02152 F7A 4 0.291033 0.823993 0.905574 61.00000 0.25399 0.12029 = 0.08415 0.03101 0.05591 0.07930 F8A 4 0.318464 0.948528 0.940580 61.00000 0.28870 0.12695 = 0.11850 0.07066 0.08829 0.11322 F9A 4 0.411944 0.889725 0.945214 61.00000 0.24004 0.19746 = 0.12288 0.08029 0.10378 0.09876 O7A 8 0.390123 0.972012 1.078294 61.00000 0.13427 0.07214 = 0.08530 0.02386 0.02605 0.01436 O8A 8 0.358884 0.830550 1.038494 61.00000 0.09985 0.07526 = 0.08455 0.03417 0.03656 0.02381 O9A 8 0.252725 0.897346 1.033267 61.00000 0.10302 0.12767 = 0.11967 0.04868 0.04488 0.03920 C3SA 1 0.339250 0.889762 0.952848 61.00000 0.20781 0.09281 = 0.08373 0.04317 0.07052 0.07597 AFIX 6 PART -2 S3B 10 0.372572 0.899909 1.040341 -61.00000 0.18915 0.07762 = 0.07618 0.02724 0.08205 0.03717 F7B 4 0.438336 1.002347 1.000140 -61.00000 0.25851 0.15791 = 0.19284 0.09358 0.12416 0.05334 F8B 4 0.500566 0.913514 0.997398 -61.00000 0.22844 0.17928 = 0.19153 0.10535 0.11054 0.05411 F9B 4 0.392006 0.886812 0.923740 -61.00000 0.23457 0.20465 = 0.12946 0.07760 0.11962 0.04627 O7B 8 0.369278 0.817974 1.019174 -61.00000 0.14948 0.09169 = 0.10407 0.04053 0.08733 0.03055 O8B 8 0.298512 0.918961 1.022294 -61.00000 0.19891 0.12503 = 0.14708 0.06403 0.08434 0.05070 O9B 8 0.421875 0.949283 1.106008 -61.00000 0.22281 0.11279 = 0.09993 0.03347 0.07284 0.01865 C3SB 1 0.428554 0.926982 0.987892 -61.00000 0.22174 0.14726 = 0.12871 0.07231 0.10355 0.04292 AFIX 0 HKLF 4 REM gev100_3_a.res in P-1 REM R1 = 0.0536 for 16961 Fo > 4sig(Fo) and 0.0949 for all 27385 data REM 1551 parameters refined using 1109 restraints END WGHT 0.0520 0.0000 REM Highest difference peak 1.219, deepest hole -0.962, 1-sigma level 0.138 Q1 1 0.3046 0.3991 0.4401 11.00000 0.05 1.22 Q2 1 0.5002 0.4979 0.6788 11.00000 0.05 1.13 Q3 1 0.5326 0.4785 0.5986 11.00000 0.05 1.10 Q4 1 0.4366 0.4284 0.4738 11.00000 0.05 1.07 Q5 1 0.4775 0.3343 0.5220 11.00000 0.05 1.05 Q6 1 0.6299 0.4516 0.4798 11.00000 0.05 1.02 Q7 1 0.4087 0.4570 0.5618 11.00000 0.05 0.96 Q8 1 0.6624 0.3003 0.7396 11.00000 0.05 0.96 Q9 1 0.6552 0.4163 0.3871 11.00000 0.05 0.91 Q10 1 0.4777 0.4348 0.4637 11.00000 0.05 0.88 Q11 1 0.5390 0.4805 0.5444 11.00000 0.05 0.84 Q12 1 0.3386 0.3788 0.3599 11.00000 0.05 0.83 Q13 1 0.5884 0.4337 0.4845 11.00000 0.05 0.82 Q14 1 0.3058 0.2400 0.1027 11.00000 0.05 0.82 Q15 1 0.3782 0.4548 0.5265 11.00000 0.05 0.81 Q16 1 0.6960 0.4423 0.4385 11.00000 0.05 0.78 Q17 1 0.6020 0.4618 0.4331 11.00000 0.05 0.76 Q18 1 0.5126 0.3023 0.4395 11.00000 0.05 0.75 Q19 1 0.4849 0.2831 0.4184 11.00000 0.05 0.74 Q20 1 0.4446 0.2837 0.4615 11.00000 0.05 0.74 Q21 1 0.4991 0.4021 0.3759 11.00000 0.05 0.72 Q22 1 0.4062 0.2710 0.9448 11.00000 0.05 0.72 Q23 1 0.4604 0.4138 0.5232 11.00000 0.05 0.72 Q24 1 0.6271 0.3802 0.4221 11.00000 0.05 0.69 Q25 1 0.2925 0.4028 0.7367 11.00000 0.05 0.69 Q26 1 0.4406 0.4359 0.4204 11.00000 0.05 0.69 Q27 1 0.2801 -0.0019 0.7870 11.00000 0.05 0.69 Q28 1 0.5721 0.4839 0.5823 11.00000 0.05 0.68 Q29 1 0.5211 0.4337 0.5040 11.00000 0.05 0.65 Q30 1 0.9762 0.4592 1.0147 11.00000 0.05 0.63 Q31 1 0.3554 0.0947 0.7270 11.00000 0.05 0.62 Q32 1 0.9209 0.4554 1.0261 11.00000 0.05 0.62 Q33 1 0.2658 0.2671 0.1831 11.00000 0.05 0.61 Q34 1 0.5077 0.4389 0.6379 11.00000 0.05 0.61 Q35 1 0.3235 0.0020 0.7985 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0.4415 19 -6 0 0.5846 -0.0652 19 -6 1 -4.5137 -0.6201 19 -6 2 1.5081 -0.2660 19 -6 3 1.3982 -0.1200 19 -6 4 1.8014 0.6895 19 -6 5 1.6954 -0.0101 19 -6 6 -1.3003 -0.6672 19 -6 7 1.4984 0.1513 19 -6 8 0.2007 0.0090 19 -6 9 -2.7939 0.7199 19 -5 0 -1.2907 -0.3635 19 -5 1 -2.5259 0.0762 19 -5 2 -0.2736 0.0533 19 -5 3 0.7181 -0.3608 19 -5 4 2.6048 -0.2772 19 -5 5 -0.7455 0.4225 19 -5 6 -2.4453 0.1065 19 -5 7 1.4562 0.1218 19 -5 8 3.3143 -0.5472 19 -5 9 -1.5244 -0.5509 19 -4 0 -2.1182 0.4903 19 -4 1 1.9645 -0.0650 19 -4 2 -1.6654 -0.3032 19 -4 3 -2.4688 0.9899 19 -4 4 4.6836 -0.6340 19 -4 5 -2.4397 -0.6892 19 -4 6 -2.0492 0.9338 19 -4 7 1.5208 0.9315 19 -4 8 1.8055 -0.8162 19 -4 9 -1.6904 -2.3236 19 -3 0 -2.8295 -0.2131 19 -3 1 5.0508 1.0857 19 -3 2 -0.3490 0.0516 19 -3 3 -6.4057 -0.5258 19 -3 4 2.7602 0.1373 19 -3 5 -1.5723 0.2082 19 -3 6 1.1554 0.2226 19 -3 7 3.3352 0.1515 19 -3 8 0.2056 0.0911 19 -2 0 -3.0059 -0.7502 19 -2 1 3.5478 -0.6855 19 -2 2 2.8818 0.6754 19 -2 3 -4.7593 -0.1350 19 -2 4 -0.8384 -0.1510 19 -2 5 -3.2012 0.3069 19 -2 6 3.7005 0.2280 19 -2 7 2.0893 -0.3569 19 -2 8 1.2125 0.5857 19 -1 0 -0.3502 0.8525 19 -1 1 -1.7641 -0.2606 19 -1 2 2.4678 -1.0756 19 -1 3 0.5820 0.1182 19 -1 4 0.8677 0.7800 19 -1 5 -4.4282 0.2293 19 -1 6 2.5424 -0.6713 19 -1 7 -1.3136 0.2499 19 0 0 4.4093 -0.5230 19 0 1 -5.0692 0.3402 19 0 2 -2.9529 0.3497 19 0 3 2.6359 0.0385 19 0 4 3.1159 -0.1539 19 0 5 -1.7086 0.4330 19 0 6 1.6303 -0.1595 19 1 0 5.7645 -0.1945 19 1 1 -2.0681 -0.2670 19 1 2 -5.2501 0.0072 19 1 3 0.6540 0.7209 19 1 4 0.0889 0.8431 19 1 5 0.7526 -0.9177 19 2 0 -0.1610 -0.7873 19 2 1 0.2890 0.6701 19 2 2 1.6020 0.1521 19 2 3 -0.6739 -0.3529 19 2 4 -5.1079 0.3994 19 2 5 1.5395 -0.5828 19 3 0 -2.8175 0.6190 19 3 1 -3.2624 -0.4769 19 3 2 4.4732 0.2154 19 3 3 -0.1025 1.5738 19 3 4 -4.3068 -1.6631 19 4 0 1.1339 1.1069 19 4 1 -2.1946 0.2436 19 4 2 -1.7670 0.0653 19 5 0 2.2408 -1.2214 19 5 1 1.7340 -1.2867 19 6 0 1.1761 -0.2138 20 -13 0 -3.3304 0.1180 20 -13 1 -0.9820 0.5373 20 -13 2 -1.8960 -0.7709 20 -13 3 -0.4534 0.3340 20 -12 0 -1.2432 -0.4688 20 -12 1 1.4491 0.7442 20 -12 2 -0.4998 -0.6564 20 -12 3 -5.4850 0.6475 20 -12 4 -0.9732 0.9674 20 -12 5 -0.8662 -0.9154 20 -11 0 -1.9939 -0.0674 20 -11 1 0.9116 -0.7429 20 -11 2 5.1125 -0.5053 20 -11 3 -5.6793 0.6628 20 -11 4 -3.3850 0.7419 20 -11 5 -0.3015 -0.5842 20 -11 6 1.3437 0.2280 20 -10 0 -1.5501 0.9603 20 -10 1 -1.2141 -1.1395 20 -10 2 5.7957 -0.6917 20 -10 3 -1.9023 0.2928 20 -10 4 -4.3525 0.2669 20 -10 5 2.4552 -0.1864 20 -10 6 -3.6580 0.0374 20 -9 0 2.0792 0.3031 20 -9 1 -0.8499 0.6626 20 -9 2 1.7715 -0.2743 20 -9 3 1.6267 -0.2850 20 -9 4 -3.1491 0.2643 20 -9 5 3.1437 0.1183 20 -9 6 -3.2370 -0.1886 20 -9 7 -3.8463 -0.1738 20 -8 0 4.6381 -1.1359 20 -8 1 0.9191 0.4028 20 -8 2 -1.5139 0.3339 20 -8 3 1.6739 0.6472 20 -8 4 1.0804 -0.0297 20 -8 5 1.5824 -0.2195 20 -8 6 0.6108 0.3185 20 -8 7 -7.7910 -0.1322 20 -7 0 4.9777 -0.0592 20 -7 1 -0.1457 -0.4025 20 -7 2 -1.3353 -0.3963 20 -7 3 -0.9103 0.3592 20 -7 4 3.0408 0.3467 20 -7 5 2.0510 0.1041 20 -7 6 2.0557 -0.0448 20 -7 7 -4.9112 -0.2211 20 -6 0 4.9841 0.3373 20 -6 1 -2.3333 -0.3382 20 -6 2 -1.1002 0.2722 20 -6 3 -1.0151 -0.7979 20 -6 4 2.3032 -0.1332 20 -6 5 2.4585 0.5320 20 -6 6 0.0934 -0.0286 20 -6 7 -1.4607 -0.1721 20 -5 0 1.1522 0.6765 20 -5 1 -2.0074 -0.0813 20 -5 2 -1.1073 -0.2552 20 -5 3 -0.9287 0.0894 20 -5 4 3.7255 0.4820 20 -5 5 1.7435 -0.8330 20 -5 6 -2.1493 -0.3669 20 -5 7 -2.0635 1.2374 20 -4 0 -4.3910 -0.7408 20 -4 1 -0.0633 0.8998 20 -4 2 1.1717 0.1370 20 -4 3 -3.8973 0.4741 20 -4 4 5.0373 0.1455 20 -4 5 0.5657 -0.7231 20 -4 6 -2.3317 -0.3500 20 -3 0 -6.5390 -0.9039 20 -3 1 1.3108 -0.8956 20 -3 2 4.0796 1.0418 20 -3 3 -4.8671 1.5834 20 -3 4 3.4844 -1.2986 20 -3 5 -2.3316 -0.6467 20 -3 6 -1.7452 0.7636 20 -2 0 -4.6624 0.7059 20 -2 1 0.2960 -0.3238 20 -2 2 3.2460 0.2138 20 -2 3 -1.2132 0.0861 20 -2 4 2.5858 -0.5308 20 -2 5 -5.2891 0.2151 20 -1 0 -0.3623 -0.1848 20 -1 1 -1.6995 0.2733 20 -1 2 -0.8922 0.7992 20 -1 3 0.7548 -0.6206 20 -1 4 2.8224 -0.6297 20 -1 5 -4.5648 0.5338 20 0 0 3.0802 -0.2387 20 0 1 -0.6772 0.1105 20 0 2 -3.3909 -0.5979 20 0 3 -1.4916 0.4476 20 0 4 0.9642 0.9350 20 1 0 0.4568 -1.7693 20 1 1 0.2801 0.3452 20 1 2 -1.1788 0.0369 20 1 3 -1.3337 -0.4778 20 2 0 -2.1349 -0.2484 20 2 1 -2.5531 -0.8476 20 2 2 0.7530 0.3008 20 3 0 -0.2025 0.8557 20 3 1 -2.2197 1.0451 21 -11 0 -2.3202 0.7450 21 -11 1 -1.0067 0.0325 21 -10 0 -0.3409 0.9438 21 -10 1 -2.4253 0.3683 21 -10 2 2.1316 -0.8057 21 -9 0 0.8281 -0.4035 21 -9 1 -0.6164 -0.0491 21 -9 2 0.1138 0.0643 21 -9 3 2.5104 -0.2098 21 -8 0 -0.2503 -0.6749 21 -8 1 1.4360 0.0761 21 -8 2 -0.5576 -0.2378 21 -8 3 1.4243 -0.2469 21 -8 4 -0.0422 0.7678 21 -7 0 0.4855 -0.1526 21 -7 1 2.2607 -0.3322 21 -7 2 -0.0717 0.1592 21 -7 3 -0.3465 0.2160 21 -7 4 1.1210 -0.4760 21 -6 0 1.4716 1.2887 21 -6 1 1.7195 -0.4120 21 -6 2 0.1782 -0.1864 21 -6 3 -1.8473 -0.0317 21 -6 4 1.3534 -0.0632 21 -5 0 0.3798 0.3554 21 -5 1 -0.7668 0.6648 21 -5 2 0.4968 0.4402 21 -5 3 -2.2863 -1.1859 21 -5 4 0.9975 0.5033 21 -4 0 -2.7437 -0.3470 21 -4 1 -3.2163 -0.4721 21 -4 2 2.4978 0.1261 21 -4 3 -2.3587 1.1581 21 -3 0 -5.0755 0.1437 21 -3 1 -4.5430 -0.5105 21 -3 2 3.9805 -0.7924 21 -3 3 -1.9524 2.2480 21 -2 0 -3.3893 -0.0633 21 -2 1 -4.2134 -0.8106 21 -2 2 1.7022 0.9355 21 -1 0 0.4967 0.1277 21 -1 1 -1.5856 -0.0956 21 0 0 0.9855 -2.0645 0 0 0 0.0 0.0 ; _shelx_fab_checksum 4583 _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 I1 I 0.48787(3) 0.31127(3) 0.47426(2) 0.03078(11) Uani 1 1 d . . . . . I2 I 0.32051(3) 0.38885(3) 0.39877(2) 0.02989(11) Uani 1 1 d . . . . . I3 I 0.52392(3) 0.48530(3) 0.64589(2) 0.02963(11) Uani 1 1 d . . . . . I4 I 0.64345(3) 0.43729(3) 0.43059(2) 0.03114(11) Uani 1 1 d . . . . . Ag1 Ag 0.29101(4) 0.25970(4) 0.14663(3) 0.04367(15) Uani 1 1 d . . . . . Ag2 Ag 0.27692(4) 0.43449(4) 0.72409(3) 0.04893(17) Uani 1 1 d . . . . . Ag3 Ag 0.68099(4) 0.29069(3) 0.69667(3) 0.04024(15) Uani 1 1 d . . . . . Mo1 Mo 0.48283(3) 0.41611(3) 0.41713(3) 0.02492(12) Uani 1 1 d . . . . . Mo2 Mo 0.42502(3) 0.43928(3) 0.52169(3) 0.02495(12) Uani 1 1 d . . . . . Mo3 Mo 0.58045(3) 0.46262(3) 0.53703(3) 0.02450(12) Uani 1 1 d . . . . . P1 P 0.20619(14) 0.32549(14) 0.10643(12) 0.0479(6) Uani 1 1 d . . . . . P2 P 0.31612(13) 0.54029(17) 0.82792(12) 0.0525(6) Uani 1 1 d . . . . . P3 P 0.65614(15) 0.25281(13) 0.77999(11) 0.0451(5) Uani 1 1 d . . . . . N1 N 0.4600(4) 0.3194(4) 0.3191(3) 0.0331(14) Uani 1 1 d . . . . . N2 N 0.4006(4) 0.3195(4) 0.2742(3) 0.0331(14) Uani 1 1 d . . . . . N3 N 0.3910(4) 0.2604(4) 0.2164(3) 0.0401(16) Uani 1 1 d . . . . . N4 N 0.3398(4) 0.3723(4) 0.5513(3) 0.0324(14) Uani 1 1 d . . . . . N5 N 0.3332(4) 0.4111(4) 0.6128(3) 0.0343(14) Uani 1 1 d . . . . . N6 N 0.2860(4) 0.3645(4) 0.6286(4) 0.0415(17) Uani 1 1 d . . . . . N7 N 0.6711(3) 0.4177(3) 0.5821(3) 0.0306(14) Uani 1 1 d . . . . . N8 N 0.6454(4) 0.3692(4) 0.6086(3) 0.0353(15) Uani 1 1 d . . . . . N9 N 0.7062(4) 0.3524(4) 0.6388(3) 0.0349(15) Uani 1 1 d . . . . . C1 C 0.4918(5) 0.2589(4) 0.2906(4) 0.0339(17) Uani 1 1 d . . . . . C2 C 0.5540(5) 0.2312(4) 0.3140(4) 0.0385(19) Uani 1 1 d . . . . . H2 H 0.5834 0.2550 0.3590 0.046 Uiso 1 1 calc R U . . . C3 C 0.5710(6) 0.1685(5) 0.2699(5) 0.050(2) Uani 1 1 d . . . . . H3 H 0.6148 0.1504 0.2843 0.059 Uiso 1 1 calc R U . . . C4 C 0.5262(6) 0.1300(5) 0.2040(5) 0.053(2) Uani 1 1 d . . . . . H4 H 0.5392 0.0856 0.1755 0.063 Uiso 1 1 calc R U . . . C5 C 0.4636(6) 0.1550(5) 0.1795(5) 0.049(2) Uani 1 1 d . . . . . H5 H 0.4332 0.1290 0.1349 0.058 Uiso 1 1 calc R U . . . C6 C 0.4471(5) 0.2212(5) 0.2243(4) 0.0385(19) Uani 1 1 d . . . . . C7 C 0.2023(6) 0.4133(6) 0.1800(5) 0.060(3) Uani 1 1 d . . . . . C8 C 0.1858(7) 0.3819(7) 0.2302(5) 0.071(3) Uani 1 1 d . . . . . H8A H 0.1318 0.3494 0.2142 0.107 Uiso 1 1 calc R U . . . H8B H 0.1917 0.4254 0.2723 0.107 Uiso 1 1 calc R U . . . H8C H 0.2231 0.3508 0.2364 0.107 Uiso 1 1 calc R U . . . C9 C 0.2847(7) 0.4686(6) 0.2105(6) 0.084(4) Uani 1 1 d . . . . . H9A H 0.3239 0.4394 0.2169 0.125 Uiso 1 1 calc R U . . . H9B H 0.2863 0.5090 0.2531 0.125 Uiso 1 1 calc R U . . . H9C H 0.2964 0.4929 0.1809 0.125 Uiso 1 1 calc R U . . . C10 C 0.1397(7) 0.4559(7) 0.1662(6) 0.077(4) Uani 1 1 d . . . . . H10A H 0.1503 0.4762 0.1340 0.115 Uiso 1 1 calc R U . . . H10B H 0.1413 0.4990 0.2072 0.115 Uiso 1 1 calc R U . . . H10C H 0.0875 0.4198 0.1486 0.115 Uiso 1 1 calc R U . . . C11 C 0.2410(6) 0.3529(6) 0.0425(6) 0.061(3) Uani 1 1 d . . . . . C12 C 0.3309(6) 0.3721(7) 0.0623(7) 0.076(3) Uani 1 1 d . . . . . H12A H 0.3512 0.4193 0.1033 0.113 Uiso 1 1 calc R U . . . H12B H 0.3506 0.3807 0.0274 0.113 Uiso 1 1 calc R U . . . H12C H 0.3487 0.3288 0.0689 0.113 Uiso 1 1 calc R U . . . C13 C 0.2160(8) 0.4248(7) 0.0352(7) 0.085(4) Uani 1 1 d . . . . . H13A H 0.1583 0.4149 0.0237 0.127 Uiso 1 1 calc R U . . . H13B H 0.2354 0.4338 0.0004 0.127 Uiso 1 1 calc R U . . . H13C H 0.2385 0.4707 0.0769 0.127 Uiso 1 1 calc R U . . . C14 C 0.2121(6) 0.2852(7) -0.0224(5) 0.065(3) Uani 1 1 d . . . . . H14A H 0.2296 0.2404 -0.0187 0.098 Uiso 1 1 calc R U . . . H14B H 0.2332 0.2979 -0.0551 0.098 Uiso 1 1 calc R U . . . H14C H 0.1543 0.2725 -0.0364 0.098 Uiso 1 1 calc R U . . . C15 C 0.1037(5) 0.2660(6) 0.0688(4) 0.051(2) Uani 1 1 d . . . . . C16 C 0.0508(6) 0.2925(7) 0.0320(5) 0.066(3) Uani 1 1 d . . . . . H16 H 0.0667 0.3415 0.0307 0.079 Uiso 1 1 calc R U . . . C17 C -0.0255(7) 0.2455(10) -0.0025(5) 0.088(5) Uani 1 1 d . . . . . H17 H -0.0610 0.2628 -0.0278 0.105 Uiso 1 1 calc R U . . . C18 C -0.0494(7) 0.1750(10) -0.0003(6) 0.094(5) Uani 1 1 d . . . . . H18 H -0.1007 0.1427 -0.0241 0.113 Uiso 1 1 calc R U . . . C19 C 0.0030(7) 0.1526(8) 0.0371(6) 0.088(4) Uani 1 1 d . . . . . H19 H -0.0143 0.1043 0.0393 0.105 Uiso 1 1 calc R U . . . C20 C 0.0804(6) 0.1956(6) 0.0725(5) 0.062(3) Uani 1 1 d . . . . . C21 C 0.1313(7) 0.1633(5) 0.1120(5) 0.058(3) Uani 1 1 d . . . . . C22 C 0.1205(7) 0.1692(6) 0.1733(5) 0.060(3) Uani 1 1 d . . . . . C23 C 0.1698(7) 0.1389(6) 0.2088(5) 0.061(3) Uani 1 1 d . . . . . H23 H 0.1649 0.1451 0.2513 0.073 Uiso 1 1 calc R U . . . C24 C 0.2243(7) 0.1009(5) 0.1852(5) 0.059(3) Uani 1 1 d . . . . . C25 C 0.2310(7) 0.0906(5) 0.1228(5) 0.064(3) Uani 1 1 d . . . . . H25 H 0.2670 0.0625 0.1051 0.077 Uiso 1 1 calc R U . . . C26 C 0.1849(6) 0.1216(5) 0.0851(4) 0.050(2) Uani 1 1 d . . . . . C27 C 0.1877(7) 0.1034(6) 0.0154(5) 0.068(3) Uani 1 1 d . . . . . H27 H 0.1658 0.1421 0.0021 0.082 Uiso 1 1 calc R U . . . C28 C 0.2727(8) 0.1098(8) 0.0074(6) 0.083(4) Uani 1 1 d . . . . . H28A H 0.3069 0.1594 0.0406 0.124 Uiso 1 1 calc R U . . . H28B H 0.2723 0.1069 -0.0367 0.124 Uiso 1 1 calc R U . . . H28C H 0.2926 0.0670 0.0132 0.124 Uiso 1 1 calc R U . . . C29 C 0.1353(8) 0.0223(7) -0.0312(6) 0.091(4) Uani 1 1 d . . . . . H29A H 0.1598 -0.0174 -0.0237 0.137 Uiso 1 1 calc R U . . . H29B H 0.1294 0.0156 -0.0769 0.137 Uiso 1 1 calc R U . . . H29C H 0.0833 0.0171 -0.0226 0.137 Uiso 1 1 calc R U . . . C30 C 0.0561(7) 0.2063(7) 0.2021(5) 0.072(3) Uani 1 1 d . . . . . H30 H 0.0405 0.2412 0.1808 0.086 Uiso 1 1 calc R U . . . C31 C -0.0160(8) 0.1427(9) 0.1884(7) 0.114(6) Uani 1 1 d . . . . . H31A H -0.0356 0.1110 0.1409 0.172 Uiso 1 1 calc R U . . . H31B H -0.0573 0.1663 0.2046 0.172 Uiso 1 1 calc R U . . . H31C H -0.0015 0.1097 0.2109 0.172 Uiso 1 1 calc R U . . . C32 C 0.0855(7) 0.2536(7) 0.2777(5) 0.072(3) Uani 1 1 d . . . . . H32A H 0.0897 0.2179 0.2994 0.109 Uiso 1 1 calc R U . . . H32B H 0.0481 0.2842 0.2927 0.109 Uiso 1 1 calc R U . . . H32C H 0.1374 0.2884 0.2889 0.109 Uiso 1 1 calc R U . . . C33 C 0.2749(8) 0.0686(6) 0.2250(6) 0.070(3) Uani 1 1 d . . . . . H33 H 0.3198 0.0579 0.2053 0.084 Uiso 1 1 calc R U . . . C34 C 0.2285(9) -0.0097(6) 0.2202(7) 0.100(5) Uani 1 1 d . . . . . H34A H 0.1774 -0.0041 0.2291 0.151 Uiso 1 1 calc R U . . . H34B H 0.2587 -0.0245 0.2526 0.151 Uiso 1 1 calc R U . . . H34C H 0.2199 -0.0499 0.1758 0.151 Uiso 1 1 calc R U . . . C35 C 0.3100(7) 0.1254(7) 0.2966(6) 0.074(3) Uani 1 1 d . . . . . H35A H 0.3308 0.1771 0.2989 0.110 Uiso 1 1 calc R U . . . H35B H 0.3528 0.1081 0.3170 0.110 Uiso 1 1 calc R U . . . H35C H 0.2690 0.1277 0.3202 0.110 Uiso 1 1 calc R U . . . C36 C 0.2926(4) 0.2981(5) 0.5261(4) 0.0353(18) Uani 1 1 d . . . . . C37 C 0.2755(5) 0.2354(5) 0.4650(4) 0.0394(19) Uani 1 1 d . . . . . H37 H 0.2981 0.2391 0.4313 0.047 Uiso 1 1 calc R U . . . C38 C 0.2249(6) 0.1687(5) 0.4557(6) 0.057(3) Uani 1 1 d . . . . . H38 H 0.2127 0.1245 0.4150 0.068 Uiso 1 1 calc R U . . . C39 C 0.1903(7) 0.1644(6) 0.5059(6) 0.069(3) Uani 1 1 d . . . . . H39 H 0.1541 0.1175 0.4972 0.083 Uiso 1 1 calc R U . . . C40 C 0.2069(6) 0.2248(5) 0.5664(6) 0.059(3) Uani 1 1 d . . . . . H40 H 0.1845 0.2204 0.6001 0.070 Uiso 1 1 calc R U . . . C41 C 0.2594(5) 0.2942(5) 0.5761(5) 0.042(2) Uani 1 1 d . . . . . C42 C 0.3520(6) 0.5083(7) 0.8954(5) 0.076(3) Uani 1 1 d D U . . . C43A C 0.2805(12) 0.491(2) 0.9198(14) 0.081(8) Uani 0.377(19) 1 d D U P A 1 H43A H 0.2504 0.5307 0.9215 0.121 Uiso 0.377(19) 1 calc R U P A 1 H43B H 0.2979 0.4928 0.9640 0.121 Uiso 0.377(19) 1 calc R U P A 1 H43C H 0.2470 0.4399 0.8898 0.121 Uiso 0.377(19) 1 calc R U P A 1 C43B C 0.2902(11) 0.4321(12) 0.8793(10) 0.087(6) Uani 0.623(19) 1 d D U P A 2 H43D H 0.2370 0.4399 0.8690 0.130 Uiso 0.623(19) 1 calc R U P A 2 H43E H 0.2982 0.4188 0.9174 0.130 Uiso 0.623(19) 1 calc R U P A 2 H43F H 0.2967 0.3898 0.8412 0.130 Uiso 0.623(19) 1 calc R U P A 2 C44A C 0.4069(16) 0.5826(14) 0.9550(10) 0.074(7) Uani 0.377(19) 1 d D U P A 1 H44A H 0.4600 0.5910 0.9489 0.111 Uiso 0.377(19) 1 calc R U P A 1 H44B H 0.4092 0.5754 0.9959 0.111 Uiso 0.377(19) 1 calc R U P A 1 H44C H 0.3857 0.6277 0.9575 0.111 Uiso 0.377(19) 1 calc R U P A 1 C44B C 0.3653(14) 0.5604(14) 0.9663(7) 0.096(7) Uani 0.623(19) 1 d D U P A 2 H44D H 0.4092 0.6054 0.9791 0.143 Uiso 0.623(19) 1 calc R U P A 2 H44E H 0.3781 0.5318 0.9935 0.143 Uiso 0.623(19) 1 calc R U P A 2 H44F H 0.3175 0.5780 0.9729 0.143 Uiso 0.623(19) 1 calc R U P A 2 C45A C 0.397(2) 0.4469(19) 0.876(2) 0.084(8) Uani 0.377(19) 1 d D U P A 1 H45A H 0.3642 0.4018 0.8369 0.127 Uiso 0.377(19) 1 calc R U P A 1 H45B H 0.4113 0.4310 0.9126 0.127 Uiso 0.377(19) 1 calc R U P A 1 H45C H 0.4450 0.4676 0.8670 0.127 Uiso 0.377(19) 1 calc R U P A 1 C45B C 0.4249(11) 0.4777(13) 0.8843(13) 0.070(5) Uani 0.623(19) 1 d D U P A 2 H45D H 0.4139 0.4406 0.8384 0.105 Uiso 0.623(19) 1 calc R U P A 2 H45E H 0.4384 0.4518 0.9135 0.105 Uiso 0.623(19) 1 calc R U P A 2 H45F H 0.4692 0.5212 0.8940 0.105 Uiso 0.623(19) 1 calc R U P A 2 C46 C 0.3943(5) 0.6201(6) 0.8273(5) 0.064(3) Uani 1 1 d D U . . . C47A C 0.4139(19) 0.7043(11) 0.8764(15) 0.083(8) Uani 0.46(2) 1 d D U P B 1 H47A H 0.4212 0.7067 0.9211 0.124 Uiso 0.46(2) 1 calc R U P B 1 H47B H 0.3707 0.7279 0.8665 0.124 Uiso 0.46(2) 1 calc R U P B 1 H47C H 0.4626 0.7327 0.8733 0.124 Uiso 0.46(2) 1 calc R U P B 1 C47B C 0.4411(12) 0.6767(14) 0.8984(9) 0.072(6) Uani 0.54(2) 1 d D U P B 2 H47D H 0.4652 0.6478 0.9213 0.108 Uiso 0.54(2) 1 calc R U P B 2 H47E H 0.4053 0.7024 0.9218 0.108 Uiso 0.54(2) 1 calc R U P B 2 H47F H 0.4824 0.7159 0.8971 0.108 Uiso 0.54(2) 1 calc R U P B 2 C48A C 0.3613(12) 0.6256(16) 0.7610(10) 0.060(6) Uani 0.46(2) 1 d D U P B 1 H48A H 0.3944 0.6703 0.7593 0.089 Uiso 0.46(2) 1 calc R U P B 1 H48B H 0.3072 0.6320 0.7576 0.089 Uiso 0.46(2) 1 calc R U P B 1 H48C H 0.3613 0.5780 0.7243 0.089 Uiso 0.46(2) 1 calc R U P B 1 C48B C 0.3471(11) 0.6611(13) 0.7938(14) 0.074(6) Uani 0.54(2) 1 d D U P B 2 H48D H 0.3813 0.7097 0.7994 0.111 Uiso 0.54(2) 1 calc R U P B 2 H48E H 0.3035 0.6727 0.8135 0.111 Uiso 0.54(2) 1 calc R U P B 2 H48F H 0.3258 0.6276 0.7467 0.111 Uiso 0.54(2) 1 calc R U P B 2 C49A C 0.4668(13) 0.589(2) 0.8153(17) 0.061(7) Uani 0.46(2) 1 d D U P B 1 H49A H 0.4499 0.5351 0.7823 0.091 Uiso 0.46(2) 1 calc R U P B 1 H49B H 0.4984 0.5910 0.8566 0.091 Uiso 0.46(2) 1 calc R U P B 1 H49C H 0.4987 0.6209 0.7994 0.091 Uiso 0.46(2) 1 calc R U P B 1 C49B C 0.4488(15) 0.579(2) 0.7899(13) 0.073(8) Uani 0.54(2) 1 d D U P B 2 H49D H 0.4856 0.6166 0.7826 0.109 Uiso 0.54(2) 1 calc R U P B 2 H49E H 0.4172 0.5381 0.7473 0.109 Uiso 0.54(2) 1 calc R U P B 2 H49F H 0.4784 0.5559 0.8156 0.109 Uiso 0.54(2) 1 calc R U P B 2 C50 C 0.2324(6) 0.5825(8) 0.8448(5) 0.077(4) Uani 1 1 d . . . . . C51 C 0.2414(7) 0.6454(9) 0.9033(6) 0.088(4) Uani 1 1 d . . . . . H51 H 0.2924 0.6685 0.9333 0.106 Uiso 1 1 calc R U . . . C52 C 0.1796(8) 0.6756(11) 0.9199(7) 0.138(8) Uani 1 1 d . . . . . H52 H 0.1882 0.7194 0.9602 0.165 Uiso 1 1 calc R U . . . C53 C 0.1030(7) 0.6413(10) 0.8766(7) 0.123(7) Uani 1 1 d . . . . . H53 H 0.0589 0.6597 0.8881 0.148 Uiso 1 1 calc R U . . . C54 C 0.0944(7) 0.5813(9) 0.8182(6) 0.098(5) Uani 1 1 d . . . . . H54 H 0.0431 0.5597 0.7885 0.117 Uiso 1 1 calc R U . . . C55 C 0.1563(6) 0.5485(8) 0.7984(5) 0.073(4) Uani 1 1 d . . . . . C56 C 0.1379(6) 0.4934(8) 0.7286(5) 0.064(3) Uani 1 1 d . . . . . C57 C 0.1128(5) 0.4144(8) 0.7085(5) 0.062(3) Uani 1 1 d . . . . . C58 C 0.0898(6) 0.3631(7) 0.6408(6) 0.064(3) Uani 1 1 d . . . . . H58 H 0.0734 0.3086 0.6276 0.077 Uiso 1 1 calc R U . . . C59 C 0.0914(6) 0.3941(7) 0.5931(5) 0.057(3) Uani 1 1 d . . . . . C60 C 0.1129(6) 0.4722(7) 0.6128(5) 0.063(3) Uani 1 1 d . . . . . H60 H 0.1122 0.4920 0.5801 0.076 Uiso 1 1 calc R U . . . C61 C 0.1360(6) 0.5248(7) 0.6788(5) 0.063(3) Uani 1 1 d . . . . . C62 C 0.1520(6) 0.6101(7) 0.6954(6) 0.074(3) Uani 1 1 d . . . . . H62 H 0.1821 0.6382 0.7429 0.089 Uiso 1 1 calc R U . . . C63 C 0.0734(7) 0.6361(8) 0.6867(8) 0.094(5) Uani 1 1 d . . . . . H63A H 0.0439 0.6115 0.6402 0.140 Uiso 1 1 calc R U . . . H63B H 0.0851 0.6927 0.7018 0.140 Uiso 1 1 calc R U . . . H63C H 0.0418 0.6205 0.7128 0.140 Uiso 1 1 calc R U . . . C64 C 0.2014(7) 0.6355(8) 0.6548(7) 0.091(4) Uani 1 1 d . . . . . H64A H 0.2499 0.6172 0.6584 0.136 Uiso 1 1 calc R U . . . H64B H 0.2148 0.6923 0.6716 0.136 Uiso 1 1 calc R U . . . H64C H 0.1709 0.6131 0.6085 0.136 Uiso 1 1 calc R U . . . C65 C 0.1036(6) 0.3794(8) 0.7587(7) 0.084(4) Uani 1 1 d . . . . . H65 H 0.1342 0.4197 0.8033 0.101 Uiso 1 1 calc R U . . . C66 C 0.1344(8) 0.3082(10) 0.7480(9) 0.118(6) Uani 1 1 d . . . . . H66A H 0.1034 0.2664 0.7057 0.177 Uiso 1 1 calc R U . . . H66B H 0.1301 0.2918 0.7836 0.177 Uiso 1 1 calc R U . . . H66C H 0.1898 0.3198 0.7477 0.177 Uiso 1 1 calc R U . . . C67 C 0.0169(7) 0.3618(10) 0.7593(7) 0.103(5) Uani 1 1 d . . . . . H67A H -0.0001 0.4104 0.7746 0.155 Uiso 1 1 calc R U . . . H67B H 0.0110 0.3362 0.7890 0.155 Uiso 1 1 calc R U . . . H67C H -0.0157 0.3275 0.7147 0.155 Uiso 1 1 calc R U . . . C68 C 0.0647(8) 0.3365(8) 0.5205(7) 0.085(4) Uani 1 1 d . . . . . H68 H 0.0746 0.2855 0.5182 0.103 Uiso 1 1 calc R U . . . C69 C -0.0233(8) 0.3245(11) 0.4933(7) 0.133(7) Uani 1 1 d . . . . . H69A H -0.0522 0.3018 0.5173 0.199 Uiso 1 1 calc R U . . . H69B H -0.0394 0.2892 0.4464 0.199 Uiso 1 1 calc R U . . . H69C H -0.0351 0.3746 0.4985 0.199 Uiso 1 1 calc R U . . . C70 C 0.1142(9) 0.3642(9) 0.4784(6) 0.097(5) Uani 1 1 d . . . . . H70A H 0.1045 0.4136 0.4791 0.145 Uiso 1 1 calc R U . . . H70B H 0.0982 0.3249 0.4329 0.145 Uiso 1 1 calc R U . . . H70C H 0.1705 0.3712 0.4974 0.145 Uiso 1 1 calc R U . . . C71 C 0.7514(4) 0.4313(4) 0.5966(4) 0.0335(17) Uani 1 1 d . . . . . C72 C 0.8084(5) 0.4753(5) 0.5797(4) 0.0392(19) Uani 1 1 d . . . . . H72 H 0.7938 0.5029 0.5538 0.047 Uiso 1 1 calc R U . . . C73 C 0.8862(5) 0.4759(6) 0.6028(5) 0.054(2) Uani 1 1 d . . . . . H73 H 0.9261 0.5054 0.5931 0.065 Uiso 1 1 calc R U . . . C74 C 0.9081(5) 0.4341(6) 0.6403(5) 0.051(2) Uani 1 1 d . . . . . H74 H 0.9623 0.4361 0.6550 0.061 Uiso 1 1 calc R U . . . C75 C 0.8535(5) 0.3907(5) 0.6560(5) 0.047(2) Uani 1 1 d . . . . . H75 H 0.8685 0.3628 0.6815 0.057 Uiso 1 1 calc R U . . . C76 C 0.7731(5) 0.3893(5) 0.6325(4) 0.0351(18) Uani 1 1 d . . . . . C77 C 0.7508(6) 0.2817(6) 0.8489(5) 0.061(3) Uani 1 1 d D . . . . C78A C 0.7551(19) 0.2299(18) 0.8864(17) 0.063(11) Uani 0.31(2) 1 d D . P C 1 H78A H 0.8064 0.2479 0.9191 0.095 Uiso 0.31(2) 1 calc R U P C 1 H78B H 0.7488 0.1762 0.8555 0.095 Uiso 0.31(2) 1 calc R U P C 1 H78C H 0.7130 0.2323 0.9088 0.095 Uiso 0.31(2) 1 calc R U P C 1 C78B C 0.7937(12) 0.2186(11) 0.8304(10) 0.104(11) Uani 0.69(2) 1 d D . P C 2 H78D H 0.8048 0.2110 0.7881 0.157 Uiso 0.69(2) 1 calc R U P C 2 H78E H 0.7609 0.1702 0.8266 0.157 Uiso 0.69(2) 1 calc R U P C 2 H78F H 0.8434 0.2333 0.8644 0.157 Uiso 0.69(2) 1 calc R U P C 2 C79A C 0.766(2) 0.3678(11) 0.8927(19) 0.067(12) Uani 0.31(2) 1 d D . P C 1 H79A H 0.7744 0.3982 0.8668 0.100 Uiso 0.31(2) 1 calc R U P C 1 H79B H 0.8131 0.3831 0.9294 0.100 Uiso 0.31(2) 1 calc R U P C 1 H79C H 0.7205 0.3777 0.9100 0.100 Uiso 0.31(2) 1 calc R U P C 1 C79B C 0.7380(11) 0.2957(13) 0.9174(7) 0.091(8) Uani 0.69(2) 1 d D . P C 2 H79D H 0.7124 0.3388 0.9313 0.137 Uiso 0.69(2) 1 calc R U P C 2 H79E H 0.7890 0.3087 0.9493 0.137 Uiso 0.69(2) 1 calc R U P C 2 H79F H 0.7044 0.2486 0.9151 0.137 Uiso 0.69(2) 1 calc R U P C 2 C80A C 0.8092(18) 0.259(2) 0.8074(16) 0.070(12) Uani 0.31(2) 1 d D . P C 1 H80A H 0.8049 0.2823 0.7754 0.105 Uiso 0.31(2) 1 calc R U P C 1 H80B H 0.7970 0.2022 0.7841 0.105 Uiso 0.31(2) 1 calc R U P C 1 H80C H 0.8631 0.2778 0.8364 0.105 Uiso 0.31(2) 1 calc R U P C 1 C80B C 0.8012(13) 0.3591(9) 0.8546(11) 0.094(8) Uani 0.69(2) 1 d D . P C 2 H80D H 0.8143 0.3510 0.8129 0.140 Uiso 0.69(2) 1 calc R U P C 2 H80E H 0.8499 0.3760 0.8901 0.140 Uiso 0.69(2) 1 calc R U P C 2 H80F H 0.7711 0.3990 0.8645 0.140 Uiso 0.69(2) 1 calc R U P C 2 C81 C 0.5768(6) 0.2959(6) 0.8139(5) 0.066(3) Uani 1 1 d D U . . . C82A C 0.5772(18) 0.2777(19) 0.8752(12) 0.057(6) Uani 0.40(2) 1 d D U P D 1 H82A H 0.5735 0.2221 0.8629 0.086 Uiso 0.40(2) 1 calc R U P D 1 H82B H 0.5321 0.2914 0.8917 0.086 Uiso 0.40(2) 1 calc R U P D 1 H82C H 0.6263 0.3080 0.9096 0.086 Uiso 0.40(2) 1 calc R U P D 1 C82B C 0.5389(13) 0.2717(14) 0.8592(11) 0.072(6) Uani 0.60(2) 1 d D U P D 2 H82D H 0.5105 0.2168 0.8363 0.109 Uiso 0.60(2) 1 calc R U P D 2 H82E H 0.5017 0.3035 0.8727 0.109 Uiso 0.60(2) 1 calc R U P D 2 H82F H 0.5795 0.2791 0.8982 0.109 Uiso 0.60(2) 1 calc R U P D 2 C83A C 0.4976(12) 0.2393(18) 0.7671(14) 0.070(7) Uani 0.40(2) 1 d D U P D 1 H83A H 0.4908 0.2403 0.7236 0.105 Uiso 0.40(2) 1 calc R U P D 1 H83B H 0.4540 0.2553 0.7850 0.105 Uiso 0.40(2) 1 calc R U P D 1 H83C H 0.4979 0.1865 0.7632 0.105 Uiso 0.40(2) 1 calc R U P D 1 C83B C 0.5147(12) 0.2888(15) 0.7543(8) 0.077(6) Uani 0.60(2) 1 d D U P D 2 H83D H 0.4887 0.2339 0.7271 0.115 Uiso 0.60(2) 1 calc R U P D 2 H83E H 0.5400 0.3110 0.7283 0.115 Uiso 0.60(2) 1 calc R U P D 2 H83F H 0.4755 0.3170 0.7691 0.115 Uiso 0.60(2) 1 calc R U P D 2 C84A C 0.582(2) 0.3775(13) 0.820(2) 0.076(8) Uani 0.40(2) 1 d D U P D 1 H84A H 0.5897 0.3807 0.7792 0.114 Uiso 0.40(2) 1 calc R U P D 1 H84B H 0.6260 0.4131 0.8572 0.114 Uiso 0.40(2) 1 calc R U P D 1 H84C H 0.5325 0.3918 0.8268 0.114 Uiso 0.40(2) 1 calc R U P D 1 C84B C 0.6095(13) 0.3856(8) 0.8460(11) 0.058(5) Uani 0.60(2) 1 d D U P D 2 H84D H 0.6488 0.4009 0.8879 0.087 Uiso 0.60(2) 1 calc R U P D 2 H84E H 0.5661 0.4108 0.8538 0.087 Uiso 0.60(2) 1 calc R U P D 2 H84F H 0.6340 0.4016 0.8163 0.087 Uiso 0.60(2) 1 calc R U P D 2 C85 C 0.6169(5) 0.1476(5) 0.7439(5) 0.046(2) Uani 1 1 d . . . . . C86 C 0.5997(7) 0.1101(6) 0.7832(6) 0.065(3) Uani 1 1 d . . . . . H86 H 0.6133 0.1398 0.8295 0.078 Uiso 1 1 calc R U . . . C87 C 0.5647(7) 0.0338(7) 0.7597(6) 0.070(3) Uani 1 1 d . . . . . H87 H 0.5552 0.0107 0.7890 0.084 Uiso 1 1 calc R U . . . C88 C 0.5430(7) -0.0105(6) 0.6925(7) 0.073(3) Uani 1 1 d . . . . . H88 H 0.5158 -0.0637 0.6749 0.087 Uiso 1 1 calc R U . . . C89 C 0.5611(6) 0.0232(5) 0.6519(5) 0.053(2) Uani 1 1 d . . . . . H89 H 0.5485 -0.0082 0.6060 0.063 Uiso 1 1 calc R U . . . C90 C 0.5980(5) 0.1031(5) 0.6752(5) 0.046(2) Uani 1 1 d . . . . . C91 C 0.6146(5) 0.1293(4) 0.6223(4) 0.040(2) Uani 1 1 d . . . . . C92 C 0.6888(5) 0.1310(4) 0.6082(4) 0.042(2) Uani 1 1 d . . . . . C93 C 0.7002(5) 0.1438(5) 0.5535(4) 0.043(2) Uani 1 1 d . . . . . H93 H 0.7502 0.1451 0.5443 0.052 Uiso 1 1 calc R U . . . C94 C 0.6386(6) 0.1546(5) 0.5122(4) 0.044(2) Uani 1 1 d . . . . . C95 C 0.5674(5) 0.1530(4) 0.5262(4) 0.0392(19) Uani 1 1 d . . . . . H95 H 0.5259 0.1607 0.4979 0.047 Uiso 1 1 calc R U . . . C96 C 0.5526(5) 0.1404(4) 0.5807(4) 0.0396(19) Uani 1 1 d . . . . . C97 C 0.4702(5) 0.1365(5) 0.5895(4) 0.045(2) Uani 1 1 d . . . . . H97 H 0.4720 0.1352 0.6334 0.054 Uiso 1 1 calc R U . . . C98 C 0.4398(7) 0.2077(6) 0.5891(6) 0.069(3) Uani 1 1 d . . . . . H98A H 0.4816 0.2551 0.6161 0.104 Uiso 1 1 calc R U . . . H98B H 0.3940 0.2099 0.6072 0.104 Uiso 1 1 calc R U . . . H98C H 0.4244 0.2033 0.5438 0.104 Uiso 1 1 calc R U . . . C99 C 0.4118(6) 0.0636(7) 0.5378(5) 0.070(3) Uani 1 1 d . . . . . H99A H 0.4049 0.0656 0.4946 0.105 Uiso 1 1 calc R U . . . H99B H 0.3610 0.0599 0.5486 0.105 Uiso 1 1 calc R U . . . H99C H 0.4315 0.0181 0.5367 0.105 Uiso 1 1 calc R U . . . C100 C 0.7559(5) 0.1133(5) 0.6492(5) 0.053(2) Uani 1 1 d . . . . . H100 H 0.7438 0.1188 0.6917 0.064 Uiso 1 1 calc R U . . . C101 C 0.7619(6) 0.0293(6) 0.6134(6) 0.066(3) Uani 1 1 d . . . . . H10D H 0.7130 -0.0068 0.6078 0.099 Uiso 1 1 calc R U . . . H10E H 0.8064 0.0196 0.6396 0.099 Uiso 1 1 calc R U . . . H10F H 0.7701 0.0216 0.5702 0.099 Uiso 1 1 calc R U . . . C102 C 0.8368(6) 0.1692(7) 0.6651(6) 0.078(4) Uani 1 1 d . . . . . H10G H 0.8537 0.1590 0.6247 0.116 Uiso 1 1 calc R U . . . H10H H 0.8758 0.1610 0.6972 0.116 Uiso 1 1 calc R U . . . H10I H 0.8320 0.2230 0.6836 0.116 Uiso 1 1 calc R U . . . C103 C 0.6506(6) 0.1620(5) 0.4488(5) 0.049(2) Uani 1 1 d . . . . . H103 H 0.5994 0.1649 0.4237 0.059 Uiso 1 1 calc R U . . . C104 C 0.6743(7) 0.0923(6) 0.4049(5) 0.067(3) Uani 1 1 d . . . . . H10J H 0.7240 0.0877 0.4288 0.101 Uiso 1 1 calc R U . . . H10K H 0.6811 0.0988 0.3653 0.101 Uiso 1 1 calc R U . . . H10L H 0.6331 0.0452 0.3924 0.101 Uiso 1 1 calc R U . . . C105 C 0.7122(7) 0.2373(6) 0.4662(5) 0.062(3) Uani 1 1 d . . . . . H10M H 0.6928 0.2822 0.4900 0.094 Uiso 1 1 calc R U . . . H10N H 0.7212 0.2400 0.4257 0.094 Uiso 1 1 calc R U . . . H10O H 0.7618 0.2379 0.4941 0.094 Uiso 1 1 calc R U . . . S1 S 0.9976(5) 0.5154(5) 1.0161(3) 0.110(3) Uani 0.5 1 d G U P E -1 F1 F 1.1083(6) 0.4985(9) 0.9517(6) 0.158(7) Uani 0.5 1 d G U P E -1 F2 F 1.0203(9) 0.3928(6) 0.9229(5) 0.177(8) Uani 0.5 1 d G U P E -1 F3 F 0.9928(8) 0.4807(8) 0.8904(3) 0.125(6) Uani 0.5 1 d G U P E -1 O1 O 1.0148(8) 0.5964(5) 1.0272(5) 0.139(7) Uani 0.5 1 d G U P E -1 O2 O 1.0460(6) 0.4965(7) 1.0641(3) 0.098(6) Uani 0.5 1 d G U P E -1 O3 O 0.9148(4) 0.4764(8) 0.9944(5) 0.134(7) Uani 0.5 1 d G U P E -1 C1S C 1.0313(6) 0.4697(6) 0.9417(3) 0.130(6) Uani 0.5 1 d G U P E -1 S2A S 0.3835(13) 0.0656(13) 0.8340(11) 0.193(9) Uani 0.25 1 d G U P F -1 F4A F 0.5072(15) 0.1850(18) 0.9057(16) 0.192(8) Uani 0.25 1 d G U P F -1 F5A F 0.4523(19) 0.135(2) 0.9627(11) 0.192(8) Uani 0.25 1 d G U P F -1 F6A F 0.397(2) 0.2074(15) 0.9235(19) 0.192(8) Uani 0.25 1 d G U P F -1 O4A O 0.437(2) 0.0153(15) 0.8293(18) 0.236(14) Uani 0.25 1 d G U P F -1 O5A O 0.374(2) 0.097(2) 0.7848(13) 0.218(14) Uani 0.25 1 d G U P F -1 O6A O 0.3119(14) 0.0407(19) 0.8495(17) 0.223(14) Uani 0.25 1 d G U P F -1 C2SA C 0.4376(13) 0.1526(13) 0.9101(12) 0.189(9) Uani 0.25 1 d G U P F -1 S2B S 0.4175(8) 0.2080(9) 0.9467(10) 0.121(6) Uani 0.25 1 d G U P G -2 F4B F 0.394(2) 0.0626(11) 0.9364(19) 0.183(8) Uani 0.25 1 d G U P G -2 F5B F 0.403(2) 0.0735(15) 0.8469(12) 0.183(8) Uani 0.25 1 d G U P G -2 F6B F 0.5074(16) 0.1068(16) 0.9268(19) 0.183(8) Uani 0.25 1 d G U P G -2 O4B O 0.4618(16) 0.2455(14) 0.9148(16) 0.176(11) Uani 0.25 1 d G U P G -2 O5B O 0.4510(17) 0.2331(14) 1.0165(9) 0.172(12) Uani 0.25 1 d G U P G -2 O6B O 0.3329(9) 0.1953(15) 0.9257(17) 0.183(12) Uani 0.25 1 d G U P G -2 C2SB C 0.4312(14) 0.1079(10) 0.9125(12) 0.174(8) Uani 0.25 1 d G U P G -2 S3A S 0.3347(3) 0.8985(3) 1.0361(2) 0.0732(16) Uani 0.655(8) 1 d G U P H -1 F7A F 0.2910(7) 0.8240(5) 0.9056(3) 0.151(5) Uani 0.655(8) 1 d G U P H -1 F8A F 0.3185(8) 0.9485(6) 0.9406(4) 0.159(6) Uani 0.655(8) 1 d G U P H -1 F9A F 0.4119(6) 0.8897(7) 0.9452(5) 0.169(6) Uani 0.655(8) 1 d G U P H -1 O7A O 0.3901(5) 0.9720(4) 1.0783(3) 0.102(4) Uani 0.655(8) 1 d G U P H -1 O8A O 0.3589(6) 0.8305(4) 1.0385(4) 0.084(4) Uani 0.655(8) 1 d G U P H -1 O9A O 0.2527(4) 0.8973(6) 1.0333(4) 0.114(5) Uani 0.655(8) 1 d G U P H -1 C3SA C 0.3392(5) 0.8898(4) 0.9528(3) 0.117(5) Uani 0.655(8) 1 d G U P H -1 S3B S 0.3726(10) 0.8999(7) 1.0403(6) 0.108(5) Uani 0.345(8) 1 d G U P H -2 F7B F 0.4383(17) 1.0023(11) 1.0001(13) 0.187(10) Uani 0.345(8) 1 d G U P H -2 F8B F 0.5006(12) 0.9135(15) 0.9974(13) 0.182(10) Uani 0.345(8) 1 d G U P H -2 F9B F 0.3920(16) 0.8868(15) 0.9237(7) 0.177(10) Uani 0.345(8) 1 d G U P H -2 O7B O 0.3693(14) 0.8180(7) 1.0192(11) 0.107(8) Uani 0.345(8) 1 d G U P H -2 O8B O 0.2985(10) 0.9190(14) 1.0223(11) 0.148(9) Uani 0.345(8) 1 d G U P H -2 O9B O 0.4219(14) 0.9493(12) 1.1060(6) 0.147(10) Uani 0.345(8) 1 d G U P H -2 C3SB C 0.4286(12) 0.9270(10) 0.9879(8) 0.153(7) Uani 0.345(8) 1 d G U P H -2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.0301(2) 0.0268(2) 0.0363(3) 0.0156(2) 0.0046(2) 0.00810(19) I2 0.0239(2) 0.0310(2) 0.0314(2) 0.0129(2) 0.00124(18) 0.00458(19) I3 0.0285(2) 0.0341(2) 0.0283(2) 0.0165(2) 0.00428(18) 0.00811(19) I4 0.0268(2) 0.0354(3) 0.0334(3) 0.0149(2) 0.00809(19) 0.0116(2) Ag1 0.0429(3) 0.0435(3) 0.0374(3) 0.0157(3) -0.0009(3) 0.0070(3) Ag2 0.0388(3) 0.0689(5) 0.0414(4) 0.0249(3) 0.0131(3) 0.0113(3) Ag3 0.0456(3) 0.0349(3) 0.0413(3) 0.0213(3) 0.0029(3) 0.0093(3) Mo1 0.0221(3) 0.0259(3) 0.0262(3) 0.0116(2) 0.0028(2) 0.0069(2) Mo2 0.0219(3) 0.0265(3) 0.0266(3) 0.0127(2) 0.0036(2) 0.0054(2) Mo3 0.0212(3) 0.0264(3) 0.0273(3) 0.0136(2) 0.0032(2) 0.0070(2) P1 0.0385(12) 0.0510(14) 0.0464(13) 0.0217(11) -0.0059(10) 0.0065(10) P2 0.0323(11) 0.0846(19) 0.0377(12) 0.0215(13) 0.0117(10) 0.0123(12) P3 0.0551(14) 0.0402(12) 0.0349(12) 0.0162(10) 0.0031(10) 0.0068(11) N1 0.037(4) 0.033(3) 0.024(3) 0.008(3) 0.003(3) 0.009(3) N2 0.036(4) 0.030(3) 0.031(3) 0.009(3) 0.006(3) 0.012(3) N3 0.050(4) 0.032(4) 0.036(4) 0.013(3) 0.007(3) 0.012(3) N4 0.033(3) 0.032(3) 0.030(3) 0.013(3) 0.008(3) 0.001(3) N5 0.034(3) 0.039(4) 0.029(3) 0.013(3) 0.010(3) 0.006(3) N6 0.035(4) 0.044(4) 0.052(4) 0.026(4) 0.015(3) 0.003(3) N7 0.028(3) 0.027(3) 0.038(4) 0.017(3) 0.002(3) 0.011(3) N8 0.036(4) 0.036(4) 0.042(4) 0.026(3) 0.006(3) 0.013(3) N9 0.035(4) 0.032(3) 0.035(4) 0.015(3) -0.001(3) 0.012(3) C1 0.034(4) 0.027(4) 0.040(4) 0.014(3) 0.009(4) 0.006(3) C2 0.034(4) 0.029(4) 0.049(5) 0.014(4) 0.007(4) 0.009(3) C3 0.050(5) 0.053(6) 0.059(6) 0.029(5) 0.022(5) 0.025(5) C4 0.068(7) 0.042(5) 0.049(6) 0.014(4) 0.017(5) 0.023(5) C5 0.070(6) 0.037(5) 0.040(5) 0.011(4) 0.025(5) 0.014(5) C6 0.034(4) 0.037(4) 0.042(5) 0.019(4) 0.007(4) 0.000(4) C7 0.056(6) 0.047(6) 0.059(6) 0.012(5) -0.001(5) 0.008(5) C8 0.084(8) 0.072(7) 0.040(6) 0.009(5) 0.003(5) 0.022(6) C9 0.077(8) 0.053(7) 0.090(9) 0.008(6) -0.005(7) 0.017(6) C10 0.069(8) 0.086(9) 0.071(8) 0.024(7) 0.010(6) 0.039(7) C11 0.055(6) 0.066(7) 0.073(7) 0.047(6) 0.006(5) 0.008(5) C12 0.045(6) 0.082(8) 0.107(10) 0.048(8) 0.024(6) 0.008(6) C13 0.083(9) 0.084(9) 0.111(11) 0.063(8) 0.021(8) 0.033(7) C14 0.052(6) 0.091(8) 0.058(7) 0.042(6) 0.010(5) 0.009(6) C15 0.034(5) 0.074(7) 0.039(5) 0.019(5) 0.001(4) 0.014(5) C16 0.044(6) 0.111(9) 0.044(6) 0.038(6) 0.002(4) 0.019(6) C17 0.039(6) 0.169(15) 0.043(6) 0.035(8) 0.004(5) 0.025(8) C18 0.046(7) 0.155(15) 0.055(8) 0.029(9) 0.002(6) 0.000(8) C19 0.061(7) 0.109(11) 0.059(7) 0.019(7) 0.005(6) -0.026(7) C20 0.053(6) 0.066(7) 0.042(6) 0.011(5) 0.000(5) -0.010(5) C21 0.070(7) 0.038(5) 0.051(6) 0.012(5) 0.015(5) -0.008(5) C22 0.067(7) 0.048(6) 0.047(6) 0.008(5) 0.015(5) -0.008(5) C23 0.077(7) 0.051(6) 0.054(6) 0.019(5) 0.025(6) 0.006(5) C24 0.076(7) 0.038(5) 0.059(6) 0.010(5) 0.034(6) 0.006(5) C25 0.091(8) 0.035(5) 0.057(6) 0.015(5) 0.023(6) -0.005(5) C26 0.065(6) 0.030(4) 0.035(5) -0.001(4) 0.017(4) -0.010(4) C27 0.090(9) 0.050(6) 0.043(6) 0.005(5) 0.017(6) -0.004(6) C28 0.107(10) 0.103(10) 0.055(7) 0.034(7) 0.047(7) 0.036(8) C29 0.113(11) 0.062(7) 0.061(8) 0.001(6) 0.018(7) -0.019(7) C30 0.062(7) 0.095(9) 0.047(6) 0.018(6) 0.016(5) 0.016(6) C31 0.062(8) 0.148(14) 0.093(11) 0.018(10) 0.030(8) -0.021(9) C32 0.076(8) 0.095(9) 0.053(6) 0.029(6) 0.024(6) 0.035(7) C33 0.104(9) 0.063(7) 0.063(7) 0.032(6) 0.042(7) 0.037(7) C34 0.153(15) 0.048(7) 0.091(10) 0.028(7) 0.020(10) 0.015(8) C35 0.088(9) 0.072(8) 0.071(8) 0.037(7) 0.022(7) 0.030(7) C36 0.028(4) 0.041(4) 0.043(5) 0.022(4) 0.008(3) 0.018(4) C37 0.043(5) 0.038(4) 0.041(5) 0.021(4) 0.011(4) 0.010(4) C38 0.057(6) 0.029(5) 0.074(7) 0.007(5) 0.026(5) 0.004(4) C39 0.067(7) 0.041(6) 0.098(9) 0.025(6) 0.032(7) 0.007(5) C40 0.063(6) 0.041(5) 0.084(8) 0.035(6) 0.037(6) 0.005(5) C41 0.033(4) 0.042(5) 0.070(6) 0.032(5) 0.026(4) 0.020(4) C42 0.052(5) 0.140(9) 0.045(5) 0.050(6) 0.011(4) 0.022(5) C43A 0.056(10) 0.16(2) 0.044(13) 0.061(13) 0.014(8) 0.023(10) C43B 0.064(9) 0.144(12) 0.066(11) 0.059(9) 0.019(8) 0.020(8) C44A 0.061(12) 0.146(13) 0.036(9) 0.061(9) 0.012(8) 0.028(10) C44B 0.082(13) 0.160(14) 0.052(7) 0.048(8) 0.022(7) 0.030(11) C45A 0.062(15) 0.137(15) 0.075(16) 0.062(13) 0.028(14) 0.022(12) C45B 0.060(9) 0.097(13) 0.069(12) 0.052(11) 0.015(8) 0.018(9) C46 0.036(4) 0.064(6) 0.078(6) 0.015(5) 0.019(4) 0.002(4) C47A 0.067(15) 0.073(9) 0.087(12) 0.015(8) 0.016(10) 0.010(9) C47B 0.048(10) 0.063(12) 0.083(8) 0.009(7) 0.024(7) -0.001(8) C48A 0.027(9) 0.065(13) 0.077(9) 0.017(8) 0.024(7) 0.001(9) C48B 0.039(9) 0.072(12) 0.101(13) 0.024(10) 0.024(9) 0.007(8) C49A 0.025(8) 0.057(12) 0.078(15) 0.013(12) 0.014(10) -0.013(8) C49B 0.043(12) 0.082(14) 0.075(13) 0.012(12) 0.021(10) 0.008(12) C50 0.037(5) 0.134(11) 0.043(6) 0.011(6) 0.023(5) 0.022(6) C51 0.050(7) 0.142(12) 0.058(7) 0.020(8) 0.023(6) 0.023(7) C52 0.067(9) 0.206(19) 0.084(10) -0.016(11) 0.035(8) 0.051(11) C53 0.047(7) 0.187(17) 0.076(9) -0.017(10) 0.020(6) 0.039(9) C54 0.040(6) 0.153(13) 0.065(8) 0.003(8) 0.013(5) 0.036(7) C55 0.037(5) 0.123(10) 0.054(6) 0.027(7) 0.014(5) 0.025(6) C56 0.032(5) 0.097(9) 0.050(6) 0.020(6) 0.000(4) 0.019(6) C57 0.023(4) 0.115(10) 0.058(7) 0.042(7) 0.011(4) 0.027(6) C58 0.048(6) 0.082(8) 0.077(8) 0.039(7) 0.026(5) 0.030(6) C59 0.043(5) 0.076(7) 0.058(6) 0.029(6) 0.011(5) 0.029(5) C60 0.057(6) 0.076(8) 0.058(7) 0.023(6) 0.014(5) 0.031(6) C61 0.035(5) 0.096(9) 0.053(6) 0.022(6) 0.014(4) 0.019(5) C62 0.047(6) 0.074(8) 0.077(8) 0.006(6) 0.013(6) 0.016(6) C63 0.054(7) 0.085(9) 0.150(14) 0.055(9) 0.029(8) 0.020(7) C64 0.068(8) 0.095(10) 0.131(13) 0.058(9) 0.038(8) 0.036(7) C65 0.046(6) 0.126(11) 0.107(10) 0.075(9) 0.011(6) 0.037(7) C66 0.060(8) 0.170(16) 0.165(16) 0.115(14) 0.021(9) 0.032(10) C67 0.056(7) 0.176(16) 0.122(12) 0.107(12) 0.024(8) 0.037(9) C68 0.086(9) 0.091(9) 0.079(9) 0.030(8) 0.021(7) 0.035(8) C69 0.064(9) 0.184(18) 0.078(10) -0.003(11) -0.005(8) 0.005(10) C70 0.113(12) 0.132(13) 0.061(8) 0.041(8) 0.040(8) 0.054(10) C71 0.030(4) 0.027(4) 0.040(4) 0.013(3) 0.003(3) 0.009(3) C72 0.035(4) 0.042(5) 0.044(5) 0.023(4) 0.006(4) 0.012(4) C73 0.024(4) 0.078(7) 0.064(6) 0.035(6) 0.008(4) 0.010(4) C74 0.033(5) 0.072(7) 0.060(6) 0.037(5) 0.015(4) 0.023(5) C75 0.041(5) 0.056(6) 0.049(5) 0.026(5) 0.004(4) 0.023(4) C76 0.034(4) 0.039(4) 0.032(4) 0.015(4) 0.001(3) 0.016(4) C77 0.062(7) 0.073(7) 0.044(6) 0.032(5) -0.009(5) 0.008(6) C78A 0.045(18) 0.06(2) 0.08(3) 0.01(2) 0.013(18) 0.013(16) C78B 0.099(16) 0.067(13) 0.083(16) -0.012(12) -0.053(13) 0.044(12) C79A 0.06(2) 0.039(18) 0.08(3) 0.02(2) 0.00(2) -0.003(16) C79B 0.076(13) 0.120(19) 0.052(11) 0.027(12) -0.012(9) 0.008(12) C80A 0.08(3) 0.05(2) 0.06(2) 0.016(18) -0.01(2) 0.03(2) C80B 0.099(18) 0.056(11) 0.074(15) 0.010(10) -0.031(12) -0.015(11) C81 0.051(5) 0.077(6) 0.060(5) 0.018(5) 0.013(4) 0.016(5) C82A 0.043(14) 0.060(13) 0.059(9) 0.006(9) 0.022(9) 0.022(12) C82B 0.056(12) 0.078(12) 0.072(10) 0.023(9) 0.015(9) 0.010(10) C83A 0.050(10) 0.087(13) 0.062(11) 0.019(9) 0.016(8) 0.014(9) C83B 0.068(10) 0.086(13) 0.062(8) 0.018(8) 0.008(7) 0.022(9) C84A 0.047(16) 0.082(9) 0.097(19) 0.034(10) 0.011(14) 0.024(9) C84B 0.053(11) 0.069(7) 0.062(10) 0.026(6) 0.023(8) 0.033(6) C85 0.046(5) 0.045(5) 0.049(5) 0.030(4) 0.002(4) 0.000(4) C86 0.074(7) 0.071(7) 0.064(7) 0.050(6) 0.008(6) 0.006(6) C87 0.078(8) 0.074(8) 0.076(8) 0.057(7) 0.017(6) 0.007(6) C88 0.077(8) 0.048(6) 0.097(10) 0.048(7) 0.007(7) 0.002(6) C89 0.053(6) 0.038(5) 0.058(6) 0.023(5) -0.002(5) 0.002(4) C90 0.038(5) 0.036(4) 0.065(6) 0.033(5) -0.001(4) 0.001(4) C91 0.051(5) 0.027(4) 0.039(5) 0.014(4) 0.002(4) 0.008(4) C92 0.047(5) 0.020(4) 0.047(5) 0.011(4) -0.003(4) -0.001(4) C93 0.044(5) 0.034(4) 0.051(5) 0.018(4) 0.012(4) 0.006(4) C94 0.057(6) 0.034(4) 0.039(5) 0.017(4) 0.001(4) 0.014(4) C95 0.050(5) 0.032(4) 0.038(5) 0.018(4) 0.004(4) 0.016(4) C96 0.048(5) 0.027(4) 0.040(5) 0.014(4) 0.004(4) 0.007(4) C97 0.055(6) 0.039(5) 0.042(5) 0.019(4) 0.007(4) 0.016(4) C98 0.087(8) 0.054(6) 0.091(9) 0.036(6) 0.048(7) 0.044(6) C99 0.052(6) 0.083(8) 0.063(7) 0.018(6) 0.011(5) 0.020(6) C100 0.047(5) 0.042(5) 0.066(6) 0.026(5) -0.001(5) 0.010(4) C101 0.060(6) 0.062(7) 0.081(8) 0.040(6) 0.000(6) 0.026(5) C102 0.048(6) 0.082(8) 0.108(10) 0.064(8) -0.009(6) 0.005(6) C103 0.052(6) 0.047(5) 0.047(5) 0.019(4) 0.013(4) 0.012(4) C104 0.108(9) 0.055(6) 0.052(6) 0.028(5) 0.022(6) 0.041(6) C105 0.079(8) 0.058(6) 0.052(6) 0.030(5) 0.010(5) 0.012(6) S1 0.090(4) 0.122(7) 0.081(7) 0.025(6) -0.037(5) 0.043(5) F1 0.140(10) 0.193(15) 0.150(14) 0.088(12) -0.006(8) 0.076(9) F2 0.238(18) 0.154(11) 0.131(14) 0.058(9) 0.003(12) 0.084(10) F3 0.125(12) 0.158(14) 0.103(9) 0.064(10) -0.003(8) 0.075(11) O1 0.165(16) 0.129(9) 0.099(13) 0.047(9) -0.033(11) 0.051(8) O2 0.071(10) 0.111(12) 0.088(10) 0.042(9) -0.036(8) 0.019(9) O3 0.094(8) 0.159(15) 0.094(12) 0.019(11) -0.033(7) 0.036(8) C1S 0.140(11) 0.146(11) 0.102(9) 0.055(9) -0.008(7) 0.073(9) S2A 0.148(14) 0.182(15) 0.233(16) 0.058(13) 0.083(13) 0.024(11) F4A 0.126(13) 0.205(14) 0.233(16) 0.059(13) 0.107(12) 0.009(11) F5A 0.126(13) 0.205(14) 0.233(16) 0.059(13) 0.107(12) 0.009(11) F6A 0.126(13) 0.205(14) 0.233(16) 0.059(13) 0.107(12) 0.009(11) O4A 0.20(2) 0.23(2) 0.26(3) 0.063(19) 0.08(2) 0.054(19) O5A 0.18(3) 0.22(3) 0.25(2) 0.073(19) 0.091(18) 0.03(2) O6A 0.165(18) 0.23(3) 0.26(3) 0.09(2) 0.090(18) 0.031(16) C2SA 0.123(14) 0.201(15) 0.230(16) 0.060(13) 0.104(13) 0.008(12) S2B 0.064(8) 0.141(11) 0.149(12) 0.042(10) 0.066(8) -0.001(8) F4B 0.145(14) 0.176(13) 0.220(15) 0.063(11) 0.080(12) 0.028(10) F5B 0.145(14) 0.176(13) 0.220(15) 0.063(11) 0.080(12) 0.028(10) F6B 0.145(14) 0.176(13) 0.220(15) 0.063(11) 0.080(12) 0.028(10) O4B 0.129(19) 0.20(2) 0.20(2) 0.076(17) 0.082(16) 0.010(15) O5B 0.13(2) 0.19(2) 0.182(14) 0.062(13) 0.067(11) 0.014(17) O6B 0.102(11) 0.21(2) 0.23(2) 0.08(2) 0.066(11) 0.013(11) C2SB 0.131(14) 0.173(13) 0.212(16) 0.061(11) 0.080(12) 0.021(10) S3A 0.091(4) 0.071(3) 0.063(3) 0.028(2) 0.029(3) 0.022(3) F7A 0.254(14) 0.120(8) 0.084(7) 0.031(6) 0.056(8) 0.079(8) F8A 0.289(17) 0.127(9) 0.119(10) 0.071(8) 0.088(10) 0.113(10) F9A 0.240(12) 0.197(14) 0.123(11) 0.080(10) 0.104(9) 0.099(9) O7A 0.134(10) 0.072(6) 0.085(8) 0.024(6) 0.026(7) 0.014(6) O8A 0.100(9) 0.075(7) 0.085(9) 0.034(6) 0.037(7) 0.024(6) O9A 0.103(7) 0.128(11) 0.120(11) 0.049(9) 0.045(7) 0.039(7) C3SA 0.208(11) 0.093(8) 0.084(7) 0.043(6) 0.071(6) 0.076(8) S3B 0.189(12) 0.078(7) 0.076(6) 0.027(5) 0.082(7) 0.037(8) F7B 0.26(2) 0.158(13) 0.193(19) 0.094(12) 0.124(17) 0.053(13) F8B 0.228(16) 0.18(2) 0.192(19) 0.105(16) 0.111(13) 0.054(14) F9B 0.235(19) 0.205(18) 0.129(11) 0.078(11) 0.120(11) 0.046(15) O7B 0.149(19) 0.092(9) 0.104(15) 0.041(8) 0.087(14) 0.031(10) O8B 0.199(14) 0.125(17) 0.147(17) 0.064(14) 0.084(11) 0.051(12) O9B 0.223(19) 0.113(15) 0.100(9) 0.033(9) 0.073(10) 0.019(13) C3SB 0.222(15) 0.147(13) 0.129(11) 0.072(10) 0.104(10) 0.043(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 Mo1 I1 Mo2 57.796(19) . . ? Mo1 I1 Mo3 57.723(19) . . ? Mo3 I1 Mo2 57.396(19) . . ? Mo1 I2 Mo3 57.596(19) . 2_666 ? Mo2 I2 Mo1 57.747(19) . . ? Mo2 I2 Mo3 57.626(19) . 2_666 ? Mo1 I3 Mo2 58.072(19) 2_666 . ? Mo3 I3 Mo1 58.14(2) . 2_666 ? Mo3 I3 Mo2 57.89(2) . . ? Mo1 I4 Mo2 57.772(19) . 2_666 ? Mo3 I4 Mo1 57.79(2) . . ? Mo3 I4 Mo2 57.687(19) . 2_666 ? P1 Ag1 C26 93.6(2) . . ? N3 Ag1 P1 150.85(19) . . ? N3 Ag1 C26 113.5(3) . . ? N6 Ag2 P2 156.12(19) . . ? N9 Ag3 P3 166.10(18) . . ? I1 Mo1 I2 89.73(2) . . ? I1 Mo1 I4 89.81(2) . . ? I3 Mo1 I1 177.17(3) 2_666 . ? I3 Mo1 I2 90.03(2) 2_666 . ? I3 Mo1 I4 90.30(2) 2_666 . ? I4 Mo1 I2 177.49(3) . . ? Mo2 Mo1 I1 121.37(3) 2_666 . ? Mo2 Mo1 I1 61.44(2) . . ? Mo2 Mo1 I2 121.00(3) 2_666 . ? Mo2 Mo1 I2 60.91(2) . . ? Mo2 Mo1 I3 61.03(2) 2_666 2_666 ? Mo2 Mo1 I3 120.76(3) . 2_666 ? Mo2 Mo1 I4 61.25(2) 2_666 . ? Mo2 Mo1 I4 120.90(3) . . ? Mo2 Mo1 Mo2 89.80(3) 2_666 . ? Mo3 Mo1 I1 61.44(2) . . ? Mo3 Mo1 I1 121.32(3) 2_666 . ? Mo3 Mo1 I2 120.72(3) . . ? Mo3 Mo1 I2 61.22(2) 2_666 . ? Mo3 Mo1 I3 60.88(2) 2_666 2_666 ? Mo3 Mo1 I3 120.97(3) . 2_666 ? Mo3 Mo1 I4 121.03(3) 2_666 . ? Mo3 Mo1 I4 61.08(2) . . ? Mo3 Mo1 Mo2 59.78(2) 2_666 2_666 ? Mo3 Mo1 Mo2 59.82(2) . . ? Mo3 Mo1 Mo2 59.94(2) . 2_666 ? Mo3 Mo1 Mo2 59.89(2) 2_666 . ? Mo3 Mo1 Mo3 89.71(2) . 2_666 ? N1 Mo1 I1 89.46(17) . . ? N1 Mo1 I2 87.66(17) . . ? N1 Mo1 I3 87.72(17) . 2_666 ? N1 Mo1 I4 89.87(17) . . ? N1 Mo1 Mo2 135.08(18) . 2_666 ? N1 Mo1 Mo2 135.08(18) . . ? N1 Mo1 Mo3 133.51(16) . 2_666 ? N1 Mo1 Mo3 136.77(16) . . ? I2 Mo2 I1 89.60(2) . . ? I2 Mo2 I4 89.85(2) . 2_666 ? I3 Mo2 I1 90.36(2) . . ? I3 Mo2 I2 177.20(3) . . ? I3 Mo2 I4 90.07(2) . 2_666 ? I4 Mo2 I1 177.41(3) 2_666 . ? Mo1 Mo2 I1 60.76(2) . . ? Mo1 Mo2 I1 121.38(3) 2_666 . ? Mo1 Mo2 I2 61.35(2) . . ? Mo1 Mo2 I2 121.37(3) 2_666 . ? Mo1 Mo2 I3 60.90(2) 2_666 . ? Mo1 Mo2 I3 120.95(3) . . ? Mo1 Mo2 I4 60.98(2) 2_666 2_666 ? Mo1 Mo2 I4 121.04(3) . 2_666 ? Mo1 Mo2 Mo1 90.20(3) 2_666 . ? Mo3 Mo2 I1 61.27(2) . . ? Mo3 Mo2 I1 120.80(3) 2_666 . ? Mo3 Mo2 I2 61.42(2) 2_666 . ? Mo3 Mo2 I2 121.35(3) . . ? Mo3 Mo2 I3 60.94(2) . . ? Mo3 Mo2 I3 120.86(3) 2_666 . ? Mo3 Mo2 I4 61.00(2) 2_666 2_666 ? Mo3 Mo2 I4 121.09(3) . 2_666 ? Mo3 Mo2 Mo1 60.11(2) . 2_666 ? Mo3 Mo2 Mo1 60.05(2) 2_666 . ? Mo3 Mo2 Mo1 59.96(2) 2_666 2_666 ? Mo3 Mo2 Mo1 60.01(2) . . ? Mo3 Mo2 Mo3 89.92(2) . 2_666 ? N4 Mo2 I1 89.95(17) . . ? N4 Mo2 I2 90.43(16) . . ? N4 Mo2 I3 86.78(16) . . ? N4 Mo2 I4 87.53(17) . 2_666 ? N4 Mo2 Mo1 132.54(17) . 2_666 ? N4 Mo2 Mo1 137.25(17) . . ? N4 Mo2 Mo3 134.34(17) . . ? N4 Mo2 Mo3 135.65(17) . 2_666 ? I1 Mo3 I2 177.17(3) . 2_666 ? I3 Mo3 I1 90.52(2) . . ? I3 Mo3 I2 90.07(2) . 2_666 ? I3 Mo3 I4 177.06(3) . . ? I4 Mo3 I1 89.51(2) . . ? I4 Mo3 I2 89.76(2) . 2_666 ? Mo1 Mo3 I1 121.44(3) 2_666 . ? Mo1 Mo3 I1 60.83(2) . . ? Mo1 Mo3 I2 121.03(3) . 2_666 ? Mo1 Mo3 I2 61.19(2) 2_666 2_666 ? Mo1 Mo3 I3 60.98(2) 2_666 . ? Mo1 Mo3 I3 121.32(3) . . ? Mo1 Mo3 I4 121.37(3) 2_666 . ? Mo1 Mo3 I4 61.13(2) . . ? Mo1 Mo3 Mo1 90.29(2) . 2_666 ? Mo2 Mo3 I1 120.92(3) 2_666 . ? Mo2 Mo3 I1 61.34(2) . . ? Mo2 Mo3 I2 60.95(2) 2_666 2_666 ? Mo2 Mo3 I2 121.29(3) . 2_666 ? Mo2 Mo3 I3 61.17(2) . . ? Mo2 Mo3 I3 121.03(3) 2_666 . ? Mo2 Mo3 I4 61.32(2) 2_666 . ? Mo2 Mo3 I4 121.29(3) . . ? Mo2 Mo3 Mo1 60.06(2) 2_666 2_666 ? Mo2 Mo3 Mo1 60.11(2) . 2_666 ? Mo2 Mo3 Mo1 60.16(2) . . ? Mo2 Mo3 Mo1 60.10(2) 2_666 . ? Mo2 Mo3 Mo2 90.08(2) . 2_666 ? N7 Mo3 I1 87.61(16) . . ? N7 Mo3 I2 89.66(16) . 2_666 ? N7 Mo3 I3 86.73(18) . . ? N7 Mo3 I4 90.33(18) . . ? N7 Mo3 Mo1 134.22(17) . 2_666 ? N7 Mo3 Mo1 135.42(16) . . ? N7 Mo3 Mo2 132.87(17) . . ? N7 Mo3 Mo2 137.04(17) . 2_666 ? C7 P1 Ag1 107.4(3) . . ? C11 P1 Ag1 110.8(3) . . ? C11 P1 C7 112.6(5) . . ? C15 P1 Ag1 112.1(3) . . ? C15 P1 C7 105.8(5) . . ? C15 P1 C11 108.1(5) . . ? C42 P2 Ag2 110.9(4) . . ? C42 P2 C46 112.1(5) . . ? C46 P2 Ag2 109.4(3) . . ? C50 P2 Ag2 110.2(4) . . ? C50 P2 C42 107.8(5) . . ? C50 P2 C46 106.4(6) . . ? C77 P3 Ag3 110.7(3) . . ? C81 P3 Ag3 111.0(3) . . ? C81 P3 C77 110.6(4) . . ? C85 P3 Ag3 108.7(3) . . ? C85 P3 C77 110.0(4) . . ? C85 P3 C81 105.7(5) . . ? N2 N1 Mo1 113.7(5) . . ? N2 N1 C1 108.8(6) . . ? C1 N1 Mo1 137.5(5) . . ? N1 N2 N3 110.2(6) . . ? N2 N3 Ag1 108.9(5) . . ? N2 N3 C6 107.9(6) . . ? C6 N3 Ag1 143.2(6) . . ? N5 N4 Mo2 114.0(5) . . ? N5 N4 C36 108.1(6) . . ? C36 N4 Mo2 137.7(5) . . ? N6 N5 N4 109.9(6) . . ? N5 N6 Ag2 105.7(5) . . ? N5 N6 C41 108.1(7) . . ? C41 N6 Ag2 145.9(6) . . ? N8 N7 Mo3 115.7(4) . . ? N8 N7 C71 107.5(6) . . ? C71 N7 Mo3 136.5(5) . . ? N9 N8 N7 109.3(6) . . ? N8 N9 Ag3 115.5(5) . . ? N8 N9 C76 109.2(6) . . ? C76 N9 Ag3 134.4(5) . . ? N1 C1 C2 133.6(7) . . ? N1 C1 C6 105.9(7) . . ? C2 C1 C6 120.5(7) . . ? C1 C2 H2 121.3 . . ? C3 C2 C1 117.5(8) . . ? C3 C2 H2 121.3 . . ? C2 C3 H3 118.8 . . ? C2 C3 C4 122.3(8) . . ? C4 C3 H3 118.8 . . ? C3 C4 H4 119.2 . . ? C5 C4 C3 121.6(8) . . ? C5 C4 H4 119.2 . . ? C4 C5 H5 121.8 . . ? C4 C5 C6 116.4(9) . . ? C6 C5 H5 121.8 . . ? N3 C6 C1 107.1(7) . . ? N3 C6 C5 131.4(8) . . ? C1 C6 C5 121.5(8) . . ? C8 C7 P1 105.2(7) . . ? C8 C7 C9 106.7(9) . . ? C8 C7 C10 109.2(10) . . ? C9 C7 P1 108.5(8) . . ? C10 C7 P1 115.6(8) . . ? C10 C7 C9 111.1(9) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 P1 107.6(7) . . ? C12 C11 C13 107.3(9) . . ? C13 C11 P1 115.2(9) . . ? C14 C11 P1 109.2(7) . . ? C14 C11 C12 108.3(10) . . ? C14 C11 C13 109.0(9) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 P1 117.4(9) . . ? C20 C15 P1 121.7(7) . . ? C20 C15 C16 120.8(9) . . ? C15 C16 H16 120.4 . . ? C17 C16 C15 119.2(12) . . ? C17 C16 H16 120.4 . . ? C16 C17 H17 119.6 . . ? C18 C17 C16 120.9(12) . . ? C18 C17 H17 119.6 . . ? C17 C18 H18 121.0 . . ? C19 C18 C17 117.9(12) . . ? C19 C18 H18 121.0 . . ? C18 C19 H19 117.6 . . ? C18 C19 C20 124.8(14) . . ? C20 C19 H19 117.6 . . ? C15 C20 C19 116.4(11) . . ? C15 C20 C21 124.9(9) . . ? C19 C20 C21 118.7(11) . . ? C22 C21 C20 119.4(10) . . ? C22 C21 C26 120.2(10) . . ? C26 C21 C20 120.2(9) . . ? C21 C22 C23 117.6(10) . . ? C21 C22 C30 122.7(11) . . ? C23 C22 C30 119.7(10) . . ? C22 C23 H23 118.3 . . ? C24 C23 C22 123.5(10) . . ? C24 C23 H23 118.3 . . ? C23 C24 C25 118.6(11) . . ? C23 C24 C33 121.3(10) . . ? C25 C24 C33 120.0(10) . . ? C24 C25 H25 119.6 . . ? C24 C25 C26 120.8(11) . . ? C26 C25 H25 119.6 . . ? C21 C26 Ag1 85.0(5) . . ? C21 C26 C25 119.1(9) . . ? C21 C26 C27 121.0(10) . . ? C25 C26 Ag1 90.4(6) . . ? C25 C26 C27 119.7(10) . . ? C27 C26 Ag1 99.6(6) . . ? C26 C27 H27 107.6 . . ? C26 C27 C28 112.9(10) . . ? C26 C27 C29 110.6(9) . . ? C28 C27 H27 107.6 . . ? C29 C27 H27 107.6 . . ? C29 C27 C28 110.2(10) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C22 C30 H30 109.2 . . ? C31 C30 C22 109.8(10) . . ? C31 C30 H30 109.2 . . ? C31 C30 C32 107.4(11) . . ? C32 C30 C22 111.9(9) . . ? C32 C30 H30 109.2 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C24 C33 H33 107.3 . . ? C24 C33 C34 111.0(11) . . ? C24 C33 C35 112.9(9) . . ? C34 C33 H33 107.3 . . ? C35 C33 H33 107.3 . . ? C35 C33 C34 110.6(10) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N4 C36 C37 132.2(8) . . ? N4 C36 C41 105.5(7) . . ? C37 C36 C41 122.3(8) . . ? C36 C37 H37 121.3 . . ? C38 C37 C36 117.3(9) . . ? C38 C37 H37 121.3 . . ? C37 C38 H38 119.6 . . ? C37 C38 C39 120.8(9) . . ? C39 C38 H38 119.6 . . ? C38 C39 H39 118.6 . . ? C40 C39 C38 122.9(10) . . ? C40 C39 H39 118.6 . . ? C39 C40 H40 121.9 . . ? C39 C40 C41 116.3(10) . . ? C41 C40 H40 121.9 . . ? N6 C41 C36 108.3(7) . . ? N6 C41 C40 131.3(9) . . ? C36 C41 C40 120.4(9) . . ? C43A C42 P2 105.3(12) . . ? C43A C42 C44A 103.0(15) . . ? C43B C42 P2 105.2(9) . . ? C44A C42 P2 106.4(12) . . ? C44B C42 P2 121.3(12) . . ? C44B C42 C43B 108.1(14) . . ? C44B C42 C45B 110.4(14) . . ? C45A C42 P2 113.8(19) . . ? C45A C42 C43A 118.0(19) . . ? C45A C42 C44A 109(2) . . ? C45B C42 P2 108.3(11) . . ? C45B C42 C43B 101.5(13) . . ? C42 C43A H43A 109.5 . . ? C42 C43A H43B 109.5 . . ? C42 C43A H43C 109.5 . . ? H43A C43A H43B 109.5 . . ? H43A C43A H43C 109.5 . . ? H43B C43A H43C 109.5 . . ? C42 C43B H43D 109.5 . . ? C42 C43B H43E 109.5 . . ? C42 C43B H43F 109.5 . . ? H43D C43B H43E 109.5 . . ? H43D C43B H43F 109.5 . . ? H43E C43B H43F 109.5 . . ? C42 C44A H44A 109.5 . . ? C42 C44A H44B 109.5 . . ? C42 C44A H44C 109.5 . . ? H44A C44A H44B 109.5 . . ? H44A C44A H44C 109.5 . . ? H44B C44A H44C 109.5 . . ? C42 C44B H44D 109.5 . . ? C42 C44B H44E 109.5 . . ? C42 C44B H44F 109.5 . . ? H44D C44B H44E 109.5 . . ? H44D C44B H44F 109.5 . . ? H44E C44B H44F 109.5 . . ? C42 C45A H45A 109.5 . . ? C42 C45A H45B 109.5 . . ? C42 C45A H45C 109.5 . . ? H45A C45A H45B 109.5 . . ? H45A C45A H45C 109.5 . . ? H45B C45A H45C 109.5 . . ? C42 C45B H45D 109.5 . . ? C42 C45B H45E 109.5 . . ? C42 C45B H45F 109.5 . . ? H45D C45B H45E 109.5 . . ? H45D C45B H45F 109.5 . . ? H45E C45B H45F 109.5 . . ? C47A C46 P2 123.3(14) . . ? C47A C46 C48A 102.2(17) . . ? C47A C46 C49A 113.9(18) . . ? C47B C46 P2 110.6(11) . . ? C48A C46 P2 104.1(10) . . ? C48B C46 P2 103.9(10) . . ? C48B C46 C47B 110.6(14) . . ? C48B C46 C49B 114.8(17) . . ? C49A C46 P2 108.9(16) . . ? C49A C46 C48A 101.3(17) . . ? C49B C46 P2 106.1(16) . . ? C49B C46 C47B 110.5(14) . . ? C46 C47A H47A 109.5 . . ? C46 C47A H47B 109.5 . . ? C46 C47A H47C 109.5 . . ? H47A C47A H47B 109.5 . . ? H47A C47A H47C 109.5 . . ? H47B C47A H47C 109.5 . . ? C46 C47B H47D 109.5 . . ? C46 C47B H47E 109.5 . . ? C46 C47B H47F 109.5 . . ? H47D C47B H47E 109.5 . . ? H47D C47B H47F 109.5 . . ? H47E C47B H47F 109.5 . . ? C46 C48A H48A 109.5 . . ? C46 C48A H48B 109.5 . . ? C46 C48A H48C 109.5 . . ? H48A C48A H48B 109.5 . . ? H48A C48A H48C 109.5 . . ? H48B C48A H48C 109.5 . . ? C46 C48B H48D 109.5 . . ? C46 C48B H48E 109.5 . . ? C46 C48B H48F 109.5 . . ? H48D C48B H48E 109.5 . . ? H48D C48B H48F 109.5 . . ? H48E C48B H48F 109.5 . . ? C46 C49A H49A 109.5 . . ? C46 C49A H49B 109.5 . . ? C46 C49A H49C 109.5 . . ? H49A C49A H49B 109.5 . . ? H49A C49A H49C 109.5 . . ? H49B C49A H49C 109.5 . . ? C46 C49B H49D 109.5 . . ? C46 C49B H49E 109.5 . . ? C46 C49B H49F 109.5 . . ? H49D C49B H49E 109.5 . . ? H49D C49B H49F 109.5 . . ? H49E C49B H49F 109.5 . . ? C51 C50 P2 120.6(8) . . ? C51 C50 C55 119.3(10) . . ? C55 C50 P2 120.1(9) . . ? C50 C51 H51 118.7 . . ? C52 C51 C50 122.6(12) . . ? C52 C51 H51 118.7 . . ? C51 C52 H52 120.2 . . ? C51 C52 C53 119.7(13) . . ? C53 C52 H52 120.2 . . ? C52 C53 H53 121.0 . . ? C54 C53 C52 117.9(11) . . ? C54 C53 H53 121.0 . . ? C53 C54 H54 117.7 . . ? C53 C54 C55 124.6(11) . . ? C55 C54 H54 117.7 . . ? C50 C55 C56 127.2(9) . . ? C54 C55 C50 115.8(11) . . ? C54 C55 C56 116.0(9) . . ? C57 C56 C55 122.3(12) . . ? C57 C56 C61 118.8(10) . . ? C61 C56 C55 118.4(12) . . ? C56 C57 C58 121.3(11) . . ? C56 C57 C65 120.8(11) . . ? C58 C57 C65 117.9(12) . . ? C57 C58 H58 120.4 . . ? C59 C58 C57 119.2(11) . . ? C59 C58 H58 120.4 . . ? C58 C59 C68 117.3(11) . . ? C60 C59 C58 119.5(11) . . ? C60 C59 C68 123.2(11) . . ? C59 C60 H60 118.4 . . ? C59 C60 C61 123.3(12) . . ? C61 C60 H60 118.4 . . ? C56 C61 C62 122.8(10) . . ? C60 C61 C56 117.8(11) . . ? C60 C61 C62 119.3(11) . . ? C61 C62 H62 107.7 . . ? C61 C62 C63 110.6(9) . . ? C61 C62 C64 113.8(10) . . ? C63 C62 H62 107.7 . . ? C64 C62 H62 107.7 . . ? C64 C62 C63 109.0(11) . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C57 C65 H65 107.5 . . ? C66 C65 C57 114.3(12) . . ? C66 C65 H65 107.5 . . ? C66 C65 C67 109.8(12) . . ? C67 C65 C57 110.0(9) . . ? C67 C65 H65 107.5 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C67 H67A 109.5 . . ? C65 C67 H67B 109.5 . . ? C65 C67 H67C 109.5 . . ? H67A C67 H67B 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C59 C68 H68 107.9 . . ? C59 C68 C70 111.2(11) . . ? C69 C68 C59 110.1(11) . . ? C69 C68 H68 107.9 . . ? C69 C68 C70 111.8(12) . . ? C70 C68 H68 107.9 . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? N7 C71 C72 131.9(7) . . ? N7 C71 C76 106.9(7) . . ? C76 C71 C72 121.2(7) . . ? C71 C72 H72 121.8 . . ? C73 C72 C71 116.5(8) . . ? C73 C72 H72 121.8 . . ? C72 C73 H73 119.0 . . ? C72 C73 C74 122.0(9) . . ? C74 C73 H73 119.0 . . ? C73 C74 H74 119.1 . . ? C75 C74 C73 121.8(8) . . ? C75 C74 H74 119.1 . . ? C74 C75 H75 121.6 . . ? C74 C75 C76 116.9(8) . . ? C76 C75 H75 121.6 . . ? N9 C76 C71 107.0(6) . . ? N9 C76 C75 131.5(7) . . ? C71 C76 C75 121.5(8) . . ? C78A C77 P3 115.6(14) . . ? C78A C77 C80A 102(2) . . ? C78B C77 P3 108.3(8) . . ? C78B C77 C79B 108.5(14) . . ? C78B C77 C80B 110.5(15) . . ? C79A C77 P3 108.4(16) . . ? C79A C77 C78A 114(2) . . ? C79A C77 C80A 116(2) . . ? C79B C77 P3 114.8(9) . . ? C79B C77 C80B 107.3(13) . . ? C80A C77 P3 99.8(15) . . ? C80B C77 P3 107.3(9) . . ? C77 C78A H78A 109.5 . . ? C77 C78A H78B 109.5 . . ? C77 C78A H78C 109.5 . . ? H78A C78A H78B 109.5 . . ? H78A C78A H78C 109.5 . . ? H78B C78A H78C 109.5 . . ? C77 C78B H78D 109.5 . . ? C77 C78B H78E 109.5 . . ? C77 C78B H78F 109.5 . . ? H78D C78B H78E 109.5 . . ? H78D C78B H78F 109.5 . . ? H78E C78B H78F 109.5 . . ? C77 C79A H79A 109.5 . . ? C77 C79A H79B 109.5 . . ? C77 C79A H79C 109.5 . . ? H79A C79A H79B 109.5 . . ? H79A C79A H79C 109.5 . . ? H79B C79A H79C 109.5 . . ? C77 C79B H79D 109.5 . . ? C77 C79B H79E 109.5 . . ? C77 C79B H79F 109.5 . . ? H79D C79B H79E 109.5 . . ? H79D C79B H79F 109.5 . . ? H79E C79B H79F 109.5 . . ? C77 C80A H80A 109.5 . . ? C77 C80A H80B 109.5 . . ? C77 C80A H80C 109.5 . . ? H80A C80A H80B 109.5 . . ? H80A C80A H80C 109.5 . . ? H80B C80A H80C 109.5 . . ? C77 C80B H80D 109.5 . . ? C77 C80B H80E 109.5 . . ? C77 C80B H80F 109.5 . . ? H80D C80B H80E 109.5 . . ? H80D C80B H80F 109.5 . . ? H80E C80B H80F 109.5 . . ? C82A C81 P3 104.8(12) . . ? C82B C81 P3 123.2(12) . . ? C82B C81 C83B 110.8(14) . . ? C82B C81 C84B 109.3(15) . . ? C83A C81 P3 105.5(12) . . ? C83A C81 C82A 99.4(17) . . ? C83B C81 P3 105.4(10) . . ? C83B C81 C84B 98.8(12) . . ? C84A C81 P3 113.3(17) . . ? C84A C81 C82A 120(2) . . ? C84A C81 C83A 112.2(18) . . ? C84B C81 P3 106.7(10) . . ? C81 C82A H82A 109.5 . . ? C81 C82A H82B 109.5 . . ? C81 C82A H82C 109.5 . . ? H82A C82A H82B 109.5 . . ? H82A C82A H82C 109.5 . . ? H82B C82A H82C 109.5 . . ? C81 C82B H82D 109.5 . . ? C81 C82B H82E 109.5 . . ? C81 C82B H82F 109.5 . . ? H82D C82B H82E 109.5 . . ? H82D C82B H82F 109.5 . . ? H82E C82B H82F 109.5 . . ? C81 C83A H83A 109.5 . . ? C81 C83A H83B 109.5 . . ? C81 C83A H83C 109.5 . . ? H83A C83A H83B 109.5 . . ? H83A C83A H83C 109.5 . . ? H83B C83A H83C 109.5 . . ? C81 C83B H83D 109.5 . . ? C81 C83B H83E 109.5 . . ? C81 C83B H83F 109.5 . . ? H83D C83B H83E 109.5 . . ? H83D C83B H83F 109.5 . . ? H83E C83B H83F 109.5 . . ? C81 C84A H84A 109.5 . . ? C81 C84A H84B 109.5 . . ? C81 C84A H84C 109.5 . . ? H84A C84A H84B 109.5 . . ? H84A C84A H84C 109.5 . . ? H84B C84A H84C 109.5 . . ? C81 C84B H84D 109.5 . . ? C81 C84B H84E 109.5 . . ? C81 C84B H84F 109.5 . . ? H84D C84B H84E 109.5 . . ? H84D C84B H84F 109.5 . . ? H84E C84B H84F 109.5 . . ? C86 C85 P3 120.3(8) . . ? C86 C85 C90 118.0(9) . . ? C90 C85 P3 121.5(6) . . ? C85 C86 H86 118.1 . . ? C87 C86 C85 123.9(11) . . ? C87 C86 H86 118.1 . . ? C86 C87 H87 120.4 . . ? C86 C87 C88 119.2(10) . . ? C88 C87 H87 120.4 . . ? C87 C88 H88 120.5 . . ? C89 C88 C87 119.0(10) . . ? C89 C88 H88 120.5 . . ? C88 C89 H89 118.6 . . ? C88 C89 C90 122.8(10) . . ? C90 C89 H89 118.6 . . ? C85 C90 C89 116.9(9) . . ? C85 C90 C91 128.2(7) . . ? C89 C90 C91 114.9(9) . . ? C92 C91 C90 120.3(7) . . ? C96 C91 C90 119.5(8) . . ? C96 C91 C92 119.5(8) . . ? C91 C92 C100 121.1(9) . . ? C93 C92 C91 120.2(8) . . ? C93 C92 C100 118.5(9) . . ? C92 C93 H93 119.8 . . ? C94 C93 C92 120.3(9) . . ? C94 C93 H93 119.8 . . ? C93 C94 C103 119.3(9) . . ? C95 C94 C93 119.1(9) . . ? C95 C94 C103 121.5(8) . . ? C94 C95 H95 118.5 . . ? C94 C95 C96 123.1(8) . . ? C96 C95 H95 118.5 . . ? C91 C96 C97 123.9(8) . . ? C95 C96 C91 117.9(8) . . ? C95 C96 C97 118.1(7) . . ? C96 C97 H97 107.6 . . ? C96 C97 C98 112.9(8) . . ? C98 C97 H97 107.6 . . ? C99 C97 C96 112.1(8) . . ? C99 C97 H97 107.6 . . ? C99 C97 C98 108.9(8) . . ? C97 C98 H98A 109.5 . . ? C97 C98 H98B 109.5 . . ? C97 C98 H98C 109.5 . . ? H98A C98 H98B 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C97 C99 H99A 109.5 . . ? C97 C99 H99B 109.5 . . ? C97 C99 H99C 109.5 . . ? H99A C99 H99B 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? C92 C100 H100 108.1 . . ? C92 C100 C101 110.7(8) . . ? C92 C100 C102 112.8(8) . . ? C101 C100 H100 108.1 . . ? C101 C100 C102 108.9(9) . . ? C102 C100 H100 108.1 . . ? C100 C101 H10D 109.5 . . ? C100 C101 H10E 109.5 . . ? C100 C101 H10F 109.5 . . ? H10D C101 H10E 109.5 . . ? H10D C101 H10F 109.5 . . ? H10E C101 H10F 109.5 . . ? C100 C102 H10G 109.5 . . ? C100 C102 H10H 109.5 . . ? C100 C102 H10I 109.5 . . ? H10G C102 H10H 109.5 . . ? H10G C102 H10I 109.5 . . ? H10H C102 H10I 109.5 . . ? C94 C103 H103 108.0 . . ? C104 C103 C94 111.7(8) . . ? C104 C103 H103 108.0 . . ? C104 C103 C105 110.6(9) . . ? C105 C103 C94 110.4(8) . . ? C105 C103 H103 108.0 . . ? C103 C104 H10J 109.5 . . ? C103 C104 H10K 109.5 . . ? C103 C104 H10L 109.5 . . ? H10J C104 H10K 109.5 . . ? H10J C104 H10L 109.5 . . ? H10K C104 H10L 109.5 . . ? C103 C105 H10M 109.5 . . ? C103 C105 H10N 109.5 . . ? C103 C105 H10O 109.5 . . ? H10M C105 H10N 109.5 . . ? H10M C105 H10O 109.5 . . ? H10N C105 H10O 109.5 . . ? O1 S1 O2 115.5 . . ? O1 S1 O3 115.5 . . ? O1 S1 C1S 102.4 . . ? O2 S1 O3 115.5 . . ? O2 S1 C1S 102.4 . . ? O3 S1 C1S 102.4 . . ? F1 C1S S1 111.9 . . ? F2 C1S S1 111.9 . . ? F2 C1S F1 107.0 . . ? F3 C1S S1 111.9 . . ? F3 C1S F1 107.0 . . ? F3 C1S F2 106.9 . . ? O4A S2A O5A 115.5 . . ? O4A S2A C2SA 102.4 . . ? O5A S2A C2SA 102.4 . . ? O6A S2A O4A 115.6 . . ? O6A S2A O5A 115.5 . . ? O6A S2A C2SA 102.4 . . ? F4A C2SA S2A 111.9 . . ? F4A C2SA F5A 107.0 . . ? F5A C2SA S2A 111.8 . . ? F6A C2SA S2A 111.9 . . ? F6A C2SA F4A 107.0 . . ? F6A C2SA F5A 107.0 . . ? O4B S2B C2SB 102.4 . . ? O5B S2B O4B 115.5 . . ? O5B S2B C2SB 102.3 . . ? O6B S2B O4B 115.6 . . ? O6B S2B O5B 115.6 . . ? O6B S2B C2SB 102.3 . . ? F4B C2SB S2B 111.9 . . ? F5B C2SB S2B 111.9 . . ? F5B C2SB F4B 107.0 . . ? F6B C2SB S2B 111.9 . . ? F6B C2SB F4B 107.0 . . ? F6B C2SB F5B 106.9 . . ? O7A S3A C3SA 102.4 . . ? O8A S3A O7A 115.5 . . ? O8A S3A O9A 115.5 . . ? O8A S3A C3SA 102.4 . . ? O9A S3A O7A 115.5 . . ? O9A S3A C3SA 102.4 . . ? F7A C3SA S3A 111.8 . . ? F7A C3SA F8A 107.0 . . ? F7A C3SA F9A 107.0 . . ? F8A C3SA S3A 111.9 . . ? F9A C3SA S3A 111.9 . . ? F9A C3SA F8A 107.0 . . ? O7B S3B O8B 115.6 . . ? O7B S3B O9B 115.5 . . ? O7B S3B C3SB 102.4 . . ? O8B S3B O9B 115.5 . . ? O8B S3B C3SB 102.4 . . ? O9B S3B C3SB 102.4 . . ? F7B C3SB S3B 111.9 . . ? F7B C3SB F8B 107.0 . . ? F7B C3SB F9B 107.0 . . ? F8B C3SB S3B 111.8 . . ? F9B C3SB S3B 111.8 . . ? F9B C3SB F8B 106.9 . . ? 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 I1 Mo1 2.7620(7) . ? I1 Mo2 2.7802(8) . ? I1 Mo3 2.7783(8) . ? I2 Mo1 2.7791(8) . ? I2 Mo2 2.7674(7) . ? I2 Mo3 2.7799(8) 2_666 ? I3 Mo1 2.7570(7) 2_666 ? I3 Mo2 2.7605(7) . ? I3 Mo3 2.7544(8) . ? I4 Mo1 2.7682(7) . ? I4 Mo2 2.7754(8) 2_666 ? I4 Mo3 2.7668(8) . ? Ag1 P1 2.364(2) . ? Ag1 N3 2.140(7) . ? Ag1 C26 2.690(8) . ? Ag2 P2 2.354(3) . ? Ag2 N6 2.136(8) . ? Ag3 P3 2.351(2) . ? Ag3 N9 2.127(7) . ? Mo1 I3 2.7569(7) 2_666 ? Mo1 Mo2 2.6779(8) 2_666 ? Mo1 Mo2 2.6783(8) . ? Mo1 Mo3 2.6779(8) 2_666 ? Mo1 Mo3 2.6743(8) . ? Mo1 N1 2.216(6) . ? Mo2 I4 2.7754(8) 2_666 ? Mo2 Mo1 2.6779(8) 2_666 ? Mo2 Mo3 2.6736(8) 2_666 ? Mo2 Mo3 2.6692(8) . ? Mo2 N4 2.197(6) . ? Mo3 I2 2.7799(8) 2_666 ? Mo3 Mo1 2.6781(8) 2_666 ? Mo3 Mo2 2.6736(8) 2_666 ? Mo3 N7 2.196(5) . ? P1 C7 1.900(11) . ? P1 C11 1.889(11) . ? P1 C15 1.847(9) . ? P2 C42 1.887(11) . ? P2 C46 1.909(11) . ? P2 C50 1.836(10) . ? P3 C77 1.914(9) . ? P3 C81 1.888(11) . ? P3 C85 1.826(9) . ? N1 N2 1.323(9) . ? N1 C1 1.365(10) . ? N2 N3 1.335(9) . ? N3 C6 1.359(11) . ? N4 N5 1.355(9) . ? N4 C36 1.378(10) . ? N5 N6 1.322(9) . ? N6 C41 1.363(11) . ? N7 N8 1.349(9) . ? N7 C71 1.366(9) . ? N8 N9 1.316(8) . ? N9 C76 1.350(11) . ? C1 C2 1.397(11) . ? C1 C6 1.407(11) . ? C2 H2 0.9500 . ? C2 C3 1.366(12) . ? C3 H3 0.9500 . ? C3 C4 1.402(13) . ? C4 H4 0.9500 . ? C4 C5 1.378(13) . ? C5 H5 0.9500 . ? C5 C6 1.412(12) . ? C7 C8 1.524(16) . ? C7 C9 1.533(15) . ? C7 C10 1.527(14) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.524(14) . ? C11 C13 1.561(14) . ? C11 C14 1.486(15) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.414(13) . ? C15 C20 1.383(15) . ? C16 H16 0.9500 . ? C16 C17 1.403(15) . ? C17 H17 0.9500 . ? C17 C18 1.37(2) . ? C18 H18 0.9500 . ? C18 C19 1.363(19) . ? C19 H19 0.9500 . ? C19 C20 1.403(15) . ? C20 C21 1.509(15) . ? C21 C22 1.405(14) . ? C21 C26 1.417(14) . ? C22 C23 1.408(15) . ? C22 C30 1.560(15) . ? C23 H23 0.9500 . ? C23 C24 1.371(15) . ? C24 C25 1.387(14) . ? C24 C33 1.509(16) . ? C25 H25 0.9500 . ? C25 C26 1.418(15) . ? C26 C27 1.501(14) . ? C27 H27 1.0000 . ? C27 C28 1.550(16) . ? C27 C29 1.536(14) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30 1.0000 . ? C30 C31 1.522(17) . ? C30 C32 1.550(15) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33 1.0000 . ? C33 C34 1.549(16) . ? C33 C35 1.520(16) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.395(11) . ? C36 C41 1.395(12) . ? C37 H37 0.9500 . ? C37 C38 1.364(12) . ? C38 H38 0.9500 . ? C38 C39 1.416(15) . ? C39 H39 0.9500 . ? C39 C40 1.369(15) . ? C40 H40 0.9500 . ? C40 C41 1.418(12) . ? C42 C43A 1.520(14) . ? C42 C43B 1.558(14) . ? C42 C44A 1.566(15) . ? C42 C44B 1.495(14) . ? C42 C45A 1.498(15) . ? C42 C45B 1.527(14) . ? C43A H43A 0.9800 . ? C43A H43B 0.9800 . ? C43A H43C 0.9800 . ? C43B H43D 0.9800 . ? C43B H43E 0.9800 . ? C43B H43F 0.9800 . ? C44A H44A 0.9800 . ? C44A H44B 0.9800 . ? C44A H44C 0.9800 . ? C44B H44D 0.9800 . ? C44B H44E 0.9800 . ? C44B H44F 0.9800 . ? C45A H45A 0.9800 . ? C45A H45B 0.9800 . ? C45A H45C 0.9800 . ? C45B H45D 0.9800 . ? C45B H45E 0.9800 . ? C45B H45F 0.9800 . ? C46 C47A 1.518(15) . ? C46 C47B 1.545(14) . ? C46 C48A 1.555(15) . ? C46 C48B 1.516(14) . ? C46 C49A 1.531(14) . ? C46 C49B 1.526(14) . ? C47A H47A 0.9800 . ? C47A H47B 0.9800 . ? C47A H47C 0.9800 . ? C47B H47D 0.9800 . ? C47B H47E 0.9800 . ? C47B H47F 0.9800 . ? C48A H48A 0.9800 . ? C48A H48B 0.9800 . ? C48A H48C 0.9800 . ? C48B H48D 0.9800 . ? C48B H48E 0.9800 . ? C48B H48F 0.9800 . ? C49A H49A 0.9800 . ? C49A H49B 0.9800 . ? C49A H49C 0.9800 . ? C49B H49D 0.9800 . ? C49B H49E 0.9800 . ? C49B H49F 0.9800 . ? C50 C51 1.383(16) . ? C50 C55 1.433(15) . ? C51 H51 0.9500 . ? C51 C52 1.368(17) . ? C52 H52 0.9500 . ? C52 C53 1.413(19) . ? C53 H53 0.9500 . ? C53 C54 1.355(17) . ? C54 H54 0.9500 . ? C54 C55 1.413(15) . ? C55 C56 1.478(15) . ? C56 C57 1.377(16) . ? C56 C61 1.460(16) . ? C57 C58 1.419(15) . ? C57 C65 1.541(16) . ? C58 H58 0.9500 . ? C58 C59 1.414(15) . ? C59 C60 1.356(15) . ? C59 C68 1.533(16) . ? C60 H60 0.9500 . ? C60 C61 1.394(14) . ? C61 C62 1.498(16) . ? C62 H62 1.0000 . ? C62 C63 1.555(15) . ? C62 C64 1.539(17) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65 1.0000 . ? C65 C66 1.497(18) . ? C65 C67 1.534(16) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68 1.0000 . ? C68 C69 1.520(18) . ? C68 C70 1.589(18) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C72 1.419(11) . ? C71 C76 1.382(11) . ? C72 H72 0.9500 . ? C72 C73 1.381(11) . ? C73 H73 0.9500 . ? C73 C74 1.408(13) . ? C74 H74 0.9500 . ? C74 C75 1.366(13) . ? C75 H75 0.9500 . ? C75 C76 1.421(11) . ? C77 C78A 1.527(16) . ? C77 C78B 1.496(13) . ? C77 C79A 1.523(16) . ? C77 C79B 1.544(14) . ? C77 C80A 1.538(17) . ? C77 C80B 1.556(14) . ? C78A H78A 0.9800 . ? C78A H78B 0.9800 . ? C78A H78C 0.9800 . ? C78B H78D 0.9800 . ? C78B H78E 0.9800 . ? C78B H78F 0.9800 . ? C79A H79A 0.9800 . ? C79A H79B 0.9800 . ? C79A H79C 0.9800 . ? C79B H79D 0.9800 . ? C79B H79E 0.9800 . ? C79B H79F 0.9800 . ? C80A H80A 0.9800 . ? C80A H80B 0.9800 . ? C80A H80C 0.9800 . ? C80B H80D 0.9800 . ? C80B H80E 0.9800 . ? C80B H80F 0.9800 . ? C81 C82A 1.551(15) . ? C81 C82B 1.498(14) . ? C81 C83A 1.551(15) . ? C81 C83B 1.524(14) . ? C81 C84A 1.502(16) . ? C81 C84B 1.556(13) . ? C82A H82A 0.9800 . ? C82A H82B 0.9800 . ? C82A H82C 0.9800 . ? C82B H82D 0.9800 . ? C82B H82E 0.9800 . ? C82B H82F 0.9800 . ? C83A H83A 0.9800 . ? C83A H83B 0.9800 . ? C83A H83C 0.9800 . ? C83B H83D 0.9800 . ? C83B H83E 0.9800 . ? C83B H83F 0.9800 . ? C84A H84A 0.9800 . ? C84A H84B 0.9800 . ? C84A H84C 0.9800 . ? C84B H84D 0.9800 . ? C84B H84E 0.9800 . ? C84B H84F 0.9800 . ? C85 C86 1.382(12) . ? C85 C90 1.414(13) . ? C86 H86 0.9500 . ? C86 C87 1.350(15) . ? C87 H87 0.9500 . ? C87 C88 1.383(16) . ? C88 H88 0.9500 . ? C88 C89 1.362(14) . ? C89 H89 0.9500 . ? C89 C90 1.416(12) . ? C90 C91 1.521(12) . ? C91 C92 1.415(13) . ? C91 C96 1.407(11) . ? C92 C93 1.395(13) . ? C92 C100 1.530(12) . ? C93 H93 0.9500 . ? C93 C94 1.394(12) . ? C94 C95 1.364(13) . ? C94 C103 1.546(13) . ? C95 H95 0.9500 . ? C95 C96 1.407(12) . ? C96 C97 1.512(13) . ? C97 H97 1.0000 . ? C97 C98 1.541(12) . ? C97 C99 1.511(13) . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? C100 H100 1.0000 . ? C100 C101 1.537(13) . ? C100 C102 1.547(14) . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? C101 H10F 0.9800 . ? C102 H10G 0.9800 . ? C102 H10H 0.9800 . ? C102 H10I 0.9800 . ? C103 H103 1.0000 . ? C103 C104 1.513(13) . ? C103 C105 1.537(13) . ? C104 H10J 0.9800 . ? C104 H10K 0.9800 . ? C104 H10L 0.9800 . ? C105 H10M 0.9800 . ? C105 H10N 0.9800 . ? C105 H10O 0.9800 . ? S1 O1 1.4444 . ? S1 O2 1.4448 . ? S1 O3 1.4455 . ? S1 C1S 1.8512 . ? F1 C1S 1.3388 . ? F2 C1S 1.3380 . ? F3 C1S 1.3379 . ? S2A O4A 1.4453 . ? S2A O5A 1.4457 . ? S2A O6A 1.4447 . ? S2A C2SA 1.8519 . ? F4A C2SA 1.3380 . ? F5A C2SA 1.3390 . ? F6A C2SA 1.3380 . ? S2B O4B 1.4452 . ? S2B O5B 1.4448 . ? S2B O6B 1.4444 . ? S2B C2SB 1.8521 . ? F4B C2SB 1.3388 . ? F5B C2SB 1.3388 . ? F6B C2SB 1.3383 . ? S3A O7A 1.4452 . ? S3A O8A 1.4446 . ? S3A O9A 1.4448 . ? S3A C3SA 1.8516 . ? F7A C3SA 1.3383 . ? F8A C3SA 1.3387 . ? F9A C3SA 1.3383 . ? S3B O7B 1.4453 . ? S3B O8B 1.4453 . ? S3B O9B 1.4459 . ? S3B C3SB 1.8514 . ? F7B C3SB 1.3377 . ? F8B C3SB 1.3388 . ? F9B C3SB 1.3385 . ? 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 Ag1 P1 C7 C8 -49.3(8) . . . . ? Ag1 P1 C7 C9 64.6(8) . . . . ? Ag1 P1 C7 C10 -169.9(8) . . . . ? Ag1 P1 C11 C12 -34.4(9) . . . . ? Ag1 P1 C11 C13 -154.0(7) . . . . ? Ag1 P1 C11 C14 83.0(7) . . . . ? Ag1 P1 C15 C16 -168.3(7) . . . . ? Ag1 P1 C15 C20 7.6(10) . . . . ? Ag1 N3 C6 C1 -176.3(7) . . . . ? Ag1 N3 C6 C5 3.3(17) . . . . ? Ag1 C26 C27 C28 51.9(10) . . . . ? Ag1 C26 C27 C29 175.9(9) . . . . ? Ag2 P2 C42 C43A -93.9(16) . . . . ? Ag2 P2 C42 C43B -45.1(11) . . . . ? Ag2 P2 C42 C44A 157.3(13) . . . . ? Ag2 P2 C42 C44B -167.9(13) . . . . ? Ag2 P2 C42 C45A 36.9(19) . . . . ? Ag2 P2 C42 C45B 62.9(12) . . . . ? Ag2 P2 C50 C51 179.7(11) . . . . ? Ag2 P2 C50 C55 2.2(13) . . . . ? Ag2 N6 C41 C36 173.5(7) . . . . ? Ag2 N6 C41 C40 -5.9(17) . . . . ? Ag3 P3 C81 C82A -170.7(14) . . . . ? Ag3 P3 C81 C82B 169.4(13) . . . . ? Ag3 P3 C81 C83A 84.9(16) . . . . ? Ag3 P3 C81 C83B 41.2(12) . . . . ? Ag3 P3 C81 C84A -38.2(18) . . . . ? Ag3 P3 C81 C84B -63.2(10) . . . . ? Ag3 P3 C85 C86 177.9(8) . . . . ? Ag3 P3 C85 C90 -6.6(9) . . . . ? Ag3 N9 C76 C71 -168.5(6) . . . . ? Ag3 N9 C76 C75 10.7(14) . . . . ? Mo1 N1 N2 N3 179.2(5) . . . . ? Mo1 N1 C1 C2 2.1(15) . . . . ? Mo1 N1 C1 C6 -178.4(6) . . . . ? Mo2 N4 N5 N6 -174.7(5) . . . . ? Mo2 N4 C36 C37 -7.1(13) . . . . ? Mo2 N4 C36 C41 173.8(6) . . . . ? Mo3 N7 N8 N9 -174.4(5) . . . . ? Mo3 N7 C71 C72 -9.5(14) . . . . ? Mo3 N7 C71 C76 172.9(6) . . . . ? P1 C15 C16 C17 174.1(8) . . . . ? P1 C15 C20 C19 -174.5(9) . . . . ? P1 C15 C20 C21 6.2(16) . . . . ? P2 C50 C51 C52 -175.7(15) . . . . ? P2 C50 C55 C54 175.0(11) . . . . ? P2 C50 C55 C56 -17(2) . . . . ? P3 C85 C86 C87 174.5(10) . . . . ? P3 C85 C90 C89 -174.3(7) . . . . ? P3 C85 C90 C91 8.0(14) . . . . ? N1 N2 N3 Ag1 177.3(5) . . . . ? N1 N2 N3 C6 -0.7(9) . . . . ? N1 C1 C2 C3 -178.3(9) . . . . ? N1 C1 C6 N3 -0.2(9) . . . . ? N1 C1 C6 C5 -179.9(8) . . . . ? N2 N1 C1 C2 -179.7(9) . . . . ? N2 N1 C1 C6 -0.2(9) . . . . ? N2 N3 C6 C1 0.6(9) . . . . ? N2 N3 C6 C5 -179.8(9) . . . . ? N4 N5 N6 Ag2 -177.4(5) . . . . ? N4 N5 N6 C41 -1.5(9) . . . . ? N4 C36 C37 C38 -179.6(8) . . . . ? N4 C36 C41 N6 0.5(8) . . . . ? N4 C36 C41 C40 -180.0(8) . . . . ? N5 N4 C36 C37 177.7(8) . . . . ? N5 N4 C36 C41 -1.4(8) . . . . ? N5 N6 C41 C36 0.6(9) . . . . ? N5 N6 C41 C40 -178.8(9) . . . . ? N7 N8 N9 Ag3 170.9(5) . . . . ? N7 N8 N9 C76 -0.3(9) . . . . ? N7 C71 C72 C73 -179.4(9) . . . . ? N7 C71 C76 N9 -0.3(9) . . . . ? N7 C71 C76 C75 -179.6(7) . . . . ? N8 N7 C71 C72 177.8(8) . . . . ? N8 N7 C71 C76 0.2(8) . . . . ? N8 N9 C76 C71 0.4(9) . . . . ? N8 N9 C76 C75 179.6(9) . . . . ? C1 N1 N2 N3 0.5(9) . . . . ? C1 C2 C3 C4 -3.1(14) . . . . ? C2 C1 C6 N3 179.4(7) . . . . ? C2 C1 C6 C5 -0.3(13) . . . . ? C2 C3 C4 C5 2.1(16) . . . . ? C3 C4 C5 C6 -0.1(15) . . . . ? C4 C5 C6 N3 179.7(9) . . . . ? C4 C5 C6 C1 -0.7(13) . . . . ? C6 C1 C2 C3 2.2(12) . . . . ? C7 P1 C11 C12 85.9(8) . . . . ? C7 P1 C11 C13 -33.7(10) . . . . ? C7 P1 C11 C14 -156.7(7) . . . . ? C7 P1 C15 C16 74.9(9) . . . . ? C7 P1 C15 C20 -109.1(9) . . . . ? C11 P1 C7 C8 -171.5(7) . . . . ? C11 P1 C7 C9 -57.7(9) . . . . ? C11 P1 C7 C10 67.9(10) . . . . ? C11 P1 C15 C16 -45.8(9) . . . . ? C11 P1 C15 C20 130.1(9) . . . . ? C15 P1 C7 C8 70.6(8) . . . . ? C15 P1 C7 C9 -175.5(8) . . . . ? C15 P1 C7 C10 -49.9(10) . . . . ? C15 P1 C11 C12 -157.6(8) . . . . ? C15 P1 C11 C13 82.8(9) . . . . ? C15 P1 C11 C14 -40.2(9) . . . . ? C15 C16 C17 C18 0.8(18) . . . . ? C15 C20 C21 C22 101.2(13) . . . . ? C15 C20 C21 C26 -84.2(13) . . . . ? C16 C15 C20 C19 1.3(16) . . . . ? C16 C15 C20 C21 -178.0(10) . . . . ? C16 C17 C18 C19 1(2) . . . . ? C17 C18 C19 C20 -1(2) . . . . ? C18 C19 C20 C15 0(2) . . . . ? C18 C19 C20 C21 179.7(12) . . . . ? C19 C20 C21 C22 -78.0(13) . . . . ? C19 C20 C21 C26 96.6(13) . . . . ? C20 C15 C16 C17 -1.9(16) . . . . ? C20 C21 C22 C23 -179.5(9) . . . . ? C20 C21 C22 C30 1.5(14) . . . . ? C20 C21 C26 Ag1 93.5(8) . . . . ? C20 C21 C26 C25 -178.8(8) . . . . ? C20 C21 C26 C27 -4.7(14) . . . . ? C21 C22 C23 C24 -3.4(15) . . . . ? C21 C22 C30 C31 98.2(13) . . . . ? C21 C22 C30 C32 -142.7(11) . . . . ? C21 C26 C27 C28 141.8(10) . . . . ? C21 C26 C27 C29 -94.2(12) . . . . ? C22 C21 C26 Ag1 -92.0(9) . . . . ? C22 C21 C26 C25 -4.3(14) . . . . ? C22 C21 C26 C27 169.8(9) . . . . ? C22 C23 C24 C25 -0.8(16) . . . . ? C22 C23 C24 C33 -179.2(10) . . . . ? C23 C22 C30 C31 -80.8(13) . . . . ? C23 C22 C30 C32 38.3(15) . . . . ? C23 C24 C25 C26 2.6(15) . . . . ? C23 C24 C33 C34 79.3(13) . . . . ? C23 C24 C33 C35 -45.6(15) . . . . ? C24 C25 C26 Ag1 84.4(9) . . . . ? C24 C25 C26 C21 -0.1(14) . . . . ? C24 C25 C26 C27 -174.3(9) . . . . ? C25 C24 C33 C34 -99.1(12) . . . . ? C25 C24 C33 C35 136.0(11) . . . . ? C25 C26 C27 C28 -44.1(13) . . . . ? C25 C26 C27 C29 79.9(13) . . . . ? C26 C21 C22 C23 5.9(14) . . . . ? C26 C21 C22 C30 -173.1(9) . . . . ? C30 C22 C23 C24 175.6(10) . . . . ? C33 C24 C25 C26 -179.0(9) . . . . ? C36 N4 N5 N6 1.8(8) . . . . ? C36 C37 C38 C39 1.2(14) . . . . ? C37 C36 C41 N6 -178.7(7) . . . . ? C37 C36 C41 C40 0.8(12) . . . . ? C37 C38 C39 C40 -2.0(18) . . . . ? C38 C39 C40 C41 2.0(17) . . . . ? C39 C40 C41 N6 177.9(9) . . . . ? C39 C40 C41 C36 -1.4(14) . . . . ? C41 C36 C37 C38 -0.7(12) . . . . ? C42 P2 C50 C51 58.6(14) . . . . ? C42 P2 C50 C55 -118.8(11) . . . . ? C46 P2 C42 C43A 143.6(16) . . . . ? C46 P2 C42 C43B -167.6(10) . . . . ? C46 P2 C42 C44A 34.8(14) . . . . ? C46 P2 C42 C44B 69.5(14) . . . . ? C46 P2 C42 C45A -85.7(19) . . . . ? C46 P2 C42 C45B -59.6(12) . . . . ? C46 P2 C50 C51 -61.8(13) . . . . ? C46 P2 C50 C55 120.7(12) . . . . ? C50 P2 C42 C43A 26.8(16) . . . . ? C50 P2 C42 C43B 75.6(11) . . . . ? C50 P2 C42 C44A -82.0(14) . . . . ? C50 P2 C42 C44B -47.3(15) . . . . ? C50 P2 C42 C45A 157.5(19) . . . . ? C50 P2 C42 C45B -176.4(12) . . . . ? C50 C51 C52 C53 1(3) . . . . ? C50 C55 C56 C57 97.4(17) . . . . ? C50 C55 C56 C61 -91.1(16) . . . . ? C51 C50 C55 C54 -2(2) . . . . ? C51 C50 C55 C56 165.8(14) . . . . ? C51 C52 C53 C54 -3(3) . . . . ? C52 C53 C54 C55 2(3) . . . . ? C53 C54 C55 C50 0(3) . . . . ? C53 C54 C55 C56 -169.3(17) . . . . ? C54 C55 C56 C57 -94.4(15) . . . . ? C54 C55 C56 C61 77.1(16) . . . . ? C55 C50 C51 C52 2(3) . . . . ? C55 C56 C57 C58 175.2(9) . . . . ? C55 C56 C57 C65 -0.7(14) . . . . ? C55 C56 C61 C60 -175.4(9) . . . . ? C55 C56 C61 C62 0.1(14) . . . . ? C56 C57 C58 C59 -1.1(14) . . . . ? C56 C57 C65 C66 -137.0(12) . . . . ? C56 C57 C65 C67 98.9(13) . . . . ? C56 C61 C62 C63 -96.8(13) . . . . ? C56 C61 C62 C64 140.1(11) . . . . ? C57 C56 C61 C60 -3.6(14) . . . . ? C57 C56 C61 C62 171.9(9) . . . . ? C57 C58 C59 C60 -1.7(14) . . . . ? C57 C58 C59 C68 -179.0(9) . . . . ? C58 C57 C65 C66 47.0(14) . . . . ? C58 C57 C65 C67 -77.1(14) . . . . ? C58 C59 C60 C61 1.8(16) . . . . ? C58 C59 C68 C69 90.5(14) . . . . ? C58 C59 C68 C70 -145.1(10) . . . . ? C59 C60 C61 C56 0.9(15) . . . . ? C59 C60 C61 C62 -174.8(10) . . . . ? C60 C59 C68 C69 -86.7(16) . . . . ? C60 C59 C68 C70 37.7(15) . . . . ? C60 C61 C62 C63 78.7(14) . . . . ? C60 C61 C62 C64 -44.4(14) . . . . ? C61 C56 C57 C58 3.7(14) . . . . ? C61 C56 C57 C65 -172.2(8) . . . . ? C65 C57 C58 C59 174.9(9) . . . . ? C68 C59 C60 C61 178.9(10) . . . . ? C71 N7 N8 N9 0.0(8) . . . . ? C71 C72 C73 C74 1.0(14) . . . . ? C72 C71 C76 N9 -178.2(7) . . . . ? C72 C71 C76 C75 2.5(13) . . . . ? C72 C73 C74 C75 -0.2(16) . . . . ? C73 C74 C75 C76 0.3(15) . . . . ? C74 C75 C76 N9 179.4(9) . . . . ? C74 C75 C76 C71 -1.5(13) . . . . ? C76 C71 C72 C73 -2.2(12) . . . . ? C77 P3 C81 C82A -47.4(15) . . . . ? C77 P3 C81 C82B -67.2(14) . . . . ? C77 P3 C81 C83A -151.7(16) . . . . ? C77 P3 C81 C83B 164.5(12) . . . . ? C77 P3 C81 C84A 85.1(19) . . . . ? C77 P3 C81 C84B 60.1(11) . . . . ? C77 P3 C85 C86 56.5(10) . . . . ? C77 P3 C85 C90 -128.0(8) . . . . ? C81 P3 C85 C86 -62.9(9) . . . . ? C81 P3 C85 C90 112.6(8) . . . . ? C85 P3 C81 C82A 71.6(15) . . . . ? C85 P3 C81 C82B 51.8(14) . . . . ? C85 P3 C81 C83A -32.7(16) . . . . ? C85 P3 C81 C83B -76.5(12) . . . . ? C85 P3 C81 C84A -155.9(18) . . . . ? C85 P3 C81 C84B 179.1(10) . . . . ? C85 C86 C87 C88 -1.2(19) . . . . ? C85 C90 C91 C92 84.3(12) . . . . ? C85 C90 C91 C96 -105.4(11) . . . . ? C86 C85 C90 C89 1.3(14) . . . . ? C86 C85 C90 C91 -176.4(9) . . . . ? C86 C87 C88 C89 3.4(19) . . . . ? C87 C88 C89 C90 -3.3(17) . . . . ? C88 C89 C90 C85 0.9(15) . . . . ? C88 C89 C90 C91 178.9(10) . . . . ? C89 C90 C91 C92 -93.5(10) . . . . ? C89 C90 C91 C96 76.8(10) . . . . ? C90 C85 C86 C87 -1.2(17) . . . . ? C90 C91 C92 C93 170.4(7) . . . . ? C90 C91 C92 C100 -5.1(12) . . . . ? C90 C91 C96 C95 -170.5(7) . . . . ? C90 C91 C96 C97 7.1(12) . . . . ? C91 C92 C93 C94 -0.2(12) . . . . ? C91 C92 C100 C101 100.0(11) . . . . ? C91 C92 C100 C102 -137.7(10) . . . . ? C91 C96 C97 C98 129.1(9) . . . . ? C91 C96 C97 C99 -107.4(10) . . . . ? C92 C91 C96 C95 -0.1(11) . . . . ? C92 C91 C96 C97 177.4(7) . . . . ? C92 C93 C94 C95 0.3(12) . . . . ? C92 C93 C94 C103 -175.1(7) . . . . ? C93 C92 C100 C101 -75.7(10) . . . . ? C93 C92 C100 C102 46.6(12) . . . . ? C93 C94 C95 C96 -0.3(13) . . . . ? C93 C94 C103 C104 56.6(11) . . . . ? C93 C94 C103 C105 -66.9(10) . . . . ? C94 C95 C96 C91 0.2(12) . . . . ? C94 C95 C96 C97 -177.5(8) . . . . ? C95 C94 C103 C104 -118.7(10) . . . . ? C95 C94 C103 C105 117.8(10) . . . . ? C95 C96 C97 C98 -53.3(11) . . . . ? C95 C96 C97 C99 70.1(10) . . . . ? C96 C91 C92 C93 0.1(12) . . . . ? C96 C91 C92 C100 -175.4(7) . . . . ? C100 C92 C93 C94 175.4(8) . . . . ? C103 C94 C95 C96 175.0(7) . . . . ? O1 S1 C1S F1 60.0 . . . . ? O1 S1 C1S F2 -180.0 . . . . ? O1 S1 C1S F3 -60.0 . . . . ? O2 S1 C1S F1 -60.0 . . . . ? O2 S1 C1S F2 60.0 . . . . ? O2 S1 C1S F3 180.0 . . . . ? O3 S1 C1S F1 180.0 . . . . ? O3 S1 C1S F2 -60.0 . . . . ? O3 S1 C1S F3 60.0 . . . . ? O4A S2A C2SA F4A 59.9 . . . . ? O4A S2A C2SA F5A -60.0 . . . . ? O4A S2A C2SA F6A 180.0 . . . . ? O5A S2A C2SA F4A -60.0 . . . . ? O5A S2A C2SA F5A -179.9 . . . . ? O5A S2A C2SA F6A 60.1 . . . . ? O6A S2A C2SA F4A 180.0 . . . . ? O6A S2A C2SA F5A 60.0 . . . . ? O6A S2A C2SA F6A -60.0 . . . . ? O4B S2B C2SB F4B 180.0 . . . . ? O4B S2B C2SB F5B -60.0 . . . . ? O4B S2B C2SB F6B 60.0 . . . . ? O5B S2B C2SB F4B 60.0 . . . . ? O5B S2B C2SB F5B -179.9 . . . . ? O5B S2B C2SB F6B -60.0 . . . . ? O6B S2B C2SB F4B -60.0 . . . . ? O6B S2B C2SB F5B 60.0 . . . . ? O6B S2B C2SB F6B 180.0 . . . . ? O7A S3A C3SA F7A 180.0 . . . . ? O7A S3A C3SA F8A -60.0 . . . . ? O7A S3A C3SA F9A 60.0 . . . . ? O8A S3A C3SA F7A 60.0 . . . . ? O8A S3A C3SA F8A 180.0 . . . . ? O8A S3A C3SA F9A -60.0 . . . . ? O9A S3A C3SA F7A -60.0 . . . . ? O9A S3A C3SA F8A 60.0 . . . . ? O9A S3A C3SA F9A 180.0 . . . . ? O7B S3B C3SB F7B -180.0 . . . . ? O7B S3B C3SB F8B -59.9 . . . . ? O7B S3B C3SB F9B 60.0 . . . . ? O8B S3B C3SB F7B 60.0 . . . . ? O8B S3B C3SB F8B 180.0 . . . . ? O8B S3B C3SB F9B -60.1 . . . . ? O9B S3B C3SB F7B -60.0 . . . . ? O9B S3B C3SB F8B 60.0 . . . . ? O9B S3B C3SB F9B 180.0 . . . . ? 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 0.000 0.000 0.500 1206.0 275.9 '10.5 EtOH' 2 0.000 0.500 0.500 12.0 0.0 ?