#------------------------------------------------------------------------------ #$Date: 2024-07-09 01:22:16 +0300 (Tue, 09 Jul 2024) $ #$Revision: 293309 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572111.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_1572111 loop_ _publ_author_name 'Minko, Yury' 'Fetrow, Taylor V.' 'Sharma, Shikha' 'Cashman, Brenna K.' 'Tondreau, Aaron M.' _publ_section_title ; Flexible interactions of the rare-earth elements Y, La, and Lu with phosphorus in metallacyclohexane rings ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02077D _journal_year 2024 _chemical_formula_moiety 'C34 H55 I N2 O3 P Y' _chemical_formula_sum 'C34 H55 I N2 O3 P Y' _chemical_formula_weight 786.58 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_creation_date 2022-01-03 _audit_creation_method ; Olex2 1.2 (compiled Apr 3 2018 11:26:26 for OlexSys, GUI svn.r5486) ; _audit_update_record ; 2024-01-24 deposited with the CCDC. 2024-06-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.453(9) _cell_length_b 14.372(15) _cell_length_c 19.53(3) _cell_measurement_reflns_used 9869 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 28.552 _cell_measurement_theta_min 2.563 _cell_volume 3776(7) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0518 _diffrn_reflns_av_unetI/netI 0.0509 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 32996 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.429 _diffrn_reflns_theta_min 2.321 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.437 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5095 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016) was used for absorption correction. wR2(int) was 0.0970 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.6833. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.384 _exptl_crystal_description block _exptl_crystal_F_000 1616 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.22 _refine_diff_density_max 1.802 _refine_diff_density_min -0.531 _refine_diff_density_rms 0.090 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.426(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 387 _refine_ls_number_reflns 9281 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0340 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.3984P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0761 _refine_ls_wR_factor_ref 0.0780 _reflns_Friedel_coverage 0.806 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.976 _reflns_number_gt 8389 _reflns_number_total 9281 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02077d2.cif _cod_data_source_block 2secyi_a _cod_database_code 1572111 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.616 _shelx_estimated_absorpt_t_min 0.491 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.574(6) 0.426(6) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 3.a Secondary CH2 refined with riding coordinates: C27(H27A,H27B), C1(H1A,H1B), C2(H2A,H2B), C26(H26A,H26B), C34(H34A,H34B), C28(H28A,H28B), C30(H30A,H30B), C23(H23A,H23B), C29(H29A,H29B), C33(H33A,H33B), C31(H31A,H31B), C25(H25A,H25B), C24(H24A,H24B), C32(H32A,H32B) 3.b Aromatic/amide H refined with riding coordinates: C12(H12), C16(H16), C18(H18), C10(H10), C8(H8), C20(H20) 3.c Idealised Me refined as rotating group: C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C13(H13A,H13B, H13C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C) ; _shelx_res_file ; TITL 2secYI_a.res in P2(1)2(1)2(1) 2secyi_a.res created by SHELXL-2018/3 at 10:08:11 on 03-Jan-2022 REM Old TITL 2secYI.hkl REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.103, Rweak 0.037, Alpha 0.010, Orientation as input REM Flack x = 0.458 ( 0.003 ) from Parsons quotients REM Formula found by SHELXT: C34 N2 O3 P Y2 CELL 0.71073 13.4533 14.3717 19.5303 90 90 90 ZERR 4 0.0087 0.0153 0.0261 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H I N O P Y UNIT 136 220 4 8 12 4 4 L.S. 8 PLAN 12 SIZE 0.22 0.28 0.34 TEMP -173.15 BOND $H LIST 6 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.034200 1.398400 BASF 0.42606 FVAR 0.17161 I1 3 0.541549 0.629017 0.491220 11.00000 0.02027 0.02467 = 0.03250 -0.00178 -0.01061 -0.00085 Y002 7 0.346888 0.571235 0.415592 11.00000 0.01277 0.01341 = 0.01410 0.00050 -0.00117 0.00021 P1 6 0.140855 0.586392 0.342659 11.00000 0.01402 0.02213 = 0.01453 0.00152 0.00004 0.00222 O1 5 0.275471 0.598709 0.529559 11.00000 0.02488 0.02527 = 0.01436 -0.00059 0.00160 -0.00002 O2 5 0.322016 0.738450 0.418147 11.00000 0.02331 0.01410 = 0.02030 -0.00071 -0.00251 -0.00150 O3 5 0.450783 0.445235 0.379188 11.00000 0.01784 0.01659 = 0.02149 -0.00053 -0.00195 0.00248 N1 4 0.234541 0.451013 0.413607 11.00000 0.01230 0.01929 = 0.01575 0.00036 -0.00154 -0.00086 N2 4 0.327653 0.596828 0.298537 11.00000 0.01181 0.01883 = 0.01437 0.00169 0.00054 0.00031 C12 1 0.308924 0.350345 0.500089 11.00000 0.01350 0.02106 = 0.02078 -0.00239 0.00308 -0.00363 AFIX 43 H12 2 0.345401 0.402385 0.516467 11.00000 -1.20000 AFIX 0 C17 1 0.475678 0.624299 0.133703 11.00000 0.01789 0.01737 = 0.01644 0.00291 0.00118 -0.00087 C27 1 0.331290 0.800882 0.478268 11.00000 0.02872 0.02024 = 0.02493 -0.00870 -0.00389 0.00440 AFIX 23 H27A 2 0.384395 0.779160 0.509507 11.00000 -1.20000 H27B 2 0.267919 0.804265 0.503915 11.00000 -1.20000 AFIX 0 C1 1 0.154608 0.460029 0.361624 11.00000 0.01342 0.02416 = 0.01865 0.00368 -0.00196 -0.00181 AFIX 23 H1A 2 0.091445 0.434456 0.379579 11.00000 -1.20000 H1B 2 0.172604 0.425552 0.319527 11.00000 -1.20000 AFIX 0 C22 1 0.460383 0.632875 0.056371 11.00000 0.02558 0.03130 = 0.01860 0.00275 -0.00009 -0.00079 AFIX 137 H22A 2 0.448287 0.571081 0.036859 11.00000 -1.50000 H22B 2 0.519969 0.659926 0.035468 11.00000 -1.50000 H22C 2 0.403092 0.673116 0.047229 11.00000 -1.50000 AFIX 0 C2 1 0.227365 0.598427 0.267952 11.00000 0.01810 0.02095 = 0.01653 -0.00029 0.00205 -0.00158 AFIX 23 H2A 2 0.218669 0.546198 0.235448 11.00000 -1.20000 H2B 2 0.215548 0.657716 0.243461 11.00000 -1.20000 AFIX 0 C26 1 0.168924 0.615910 0.535403 11.00000 0.02410 0.03295 = 0.02381 -0.00357 0.00757 -0.00248 AFIX 23 H26A 2 0.130780 0.560886 0.519921 11.00000 -1.20000 H26B 2 0.149413 0.670068 0.507108 11.00000 -1.20000 AFIX 0 C15 1 0.405061 0.609248 0.251350 11.00000 0.01727 0.01220 = 0.01568 0.00288 0.00258 -0.00029 C16 1 0.393769 0.615018 0.178481 11.00000 0.01530 0.01888 = 0.01678 -0.00017 -0.00322 0.00204 AFIX 43 H16 2 0.328758 0.612507 0.159582 11.00000 -1.20000 AFIX 0 C18 1 0.571153 0.627845 0.161103 11.00000 0.01523 0.01941 = 0.02353 0.00239 0.00492 -0.00095 AFIX 43 H18 2 0.626879 0.633085 0.131477 11.00000 -1.20000 AFIX 0 C34 1 0.418628 0.387310 0.320747 11.00000 0.01764 0.01971 = 0.02327 -0.00814 -0.00246 0.00212 AFIX 23 H34A 2 0.370217 0.421435 0.291992 11.00000 -1.20000 H34B 2 0.387252 0.329099 0.337103 11.00000 -1.20000 AFIX 0 C14 1 0.149881 0.112755 0.421659 11.00000 0.03022 0.02257 = 0.02974 -0.00252 0.00432 -0.00374 AFIX 137 H14A 2 0.176268 0.055678 0.442234 11.00000 -1.50000 H14B 2 0.158624 0.110310 0.371875 11.00000 -1.50000 H14C 2 0.079000 0.118388 0.432461 11.00000 -1.50000 AFIX 0 C9 1 0.205537 0.196648 0.450310 11.00000 0.01785 0.01990 = 0.02257 -0.00253 0.00764 -0.00252 C28 1 0.357557 0.894895 0.447207 11.00000 0.03186 0.02109 = 0.04926 -0.00132 -0.00440 -0.00455 AFIX 23 H28A 2 0.429773 0.899764 0.438147 11.00000 -1.20000 H28B 2 0.337052 0.946551 0.477623 11.00000 -1.20000 AFIX 0 C7 1 0.245091 0.362218 0.441779 11.00000 0.01093 0.02137 = 0.01813 0.00417 0.00557 -0.00152 C21 1 0.689498 0.628485 0.263813 11.00000 0.01331 0.03280 = 0.02969 0.00046 0.00161 -0.00131 AFIX 137 H21A 2 0.728998 0.575977 0.246944 11.00000 -1.50000 H21B 2 0.685406 0.625610 0.313868 11.00000 -1.50000 H21C 2 0.721145 0.687005 0.250093 11.00000 -1.50000 AFIX 0 C30 1 0.301380 0.795104 0.356703 11.00000 0.05672 0.01924 = 0.02551 0.00675 0.00810 0.00373 AFIX 23 H30A 2 0.237255 0.776477 0.335955 11.00000 -1.20000 H30B 2 0.354598 0.786516 0.322268 11.00000 -1.20000 AFIX 0 C10 1 0.266216 0.187590 0.508036 11.00000 0.02418 0.01899 = 0.02118 0.00290 0.00521 0.00303 AFIX 43 H10 2 0.271959 0.129094 0.530342 11.00000 -1.20000 AFIX 0 C11 1 0.319188 0.265648 0.533311 11.00000 0.01759 0.02511 = 0.01635 0.00251 0.00211 0.00428 C8 1 0.194856 0.282357 0.417682 11.00000 0.01461 0.02332 = 0.01510 -0.00003 0.00412 -0.00126 AFIX 43 H8 2 0.153111 0.287127 0.378607 11.00000 -1.20000 AFIX 0 C20 1 0.503505 0.615224 0.277843 11.00000 0.02159 0.01558 = 0.01616 0.00273 -0.00267 -0.00061 AFIX 43 H20 2 0.513755 0.613509 0.325953 11.00000 -1.20000 AFIX 0 C19 1 0.585901 0.623640 0.233740 11.00000 0.01228 0.01980 = 0.02412 0.00114 -0.00199 0.00021 C3 1 0.011828 0.596420 0.305999 11.00000 0.01775 0.04269 = 0.01971 0.00596 0.00091 0.00903 C23 1 0.313235 0.584724 0.599562 11.00000 0.03389 0.04143 = 0.02183 0.00013 0.00076 0.00401 AFIX 23 H23A 2 0.384494 0.601456 0.602476 11.00000 -1.20000 H23B 2 0.305047 0.519100 0.613903 11.00000 -1.20000 AFIX 0 C29 1 0.297235 0.895377 0.379669 11.00000 0.03776 0.01925 = 0.02924 0.00599 0.00725 0.00503 AFIX 23 H29A 2 0.227822 0.915457 0.387727 11.00000 -1.20000 H29B 2 0.328066 0.937022 0.345327 11.00000 -1.20000 AFIX 0 C13 1 0.385585 0.255649 0.597049 11.00000 0.02889 0.03111 = 0.02115 0.00325 -0.00525 -0.00122 AFIX 137 H13A 2 0.449639 0.228649 0.583772 11.00000 -1.50000 H13B 2 0.352935 0.214891 0.630403 11.00000 -1.50000 H13C 2 0.396465 0.317041 0.617563 11.00000 -1.50000 AFIX 0 C33 1 0.512783 0.365969 0.280223 11.00000 0.02827 0.02066 = 0.03066 -0.00421 0.01123 -0.00063 AFIX 23 H33A 2 0.521147 0.410248 0.241822 11.00000 -1.20000 H33B 2 0.511209 0.301820 0.261785 11.00000 -1.20000 AFIX 0 C31 1 0.543106 0.401616 0.401032 11.00000 0.02246 0.03060 = 0.03629 -0.00397 -0.00974 0.01166 AFIX 23 H31A 2 0.529674 0.344816 0.428178 11.00000 -1.20000 H31B 2 0.583308 0.445042 0.428987 11.00000 -1.20000 AFIX 0 C25 1 0.148449 0.635797 0.613044 11.00000 0.03872 0.03252 = 0.02743 0.00525 0.01498 0.00666 AFIX 23 H25A 2 0.108039 0.692832 0.618806 11.00000 -1.20000 H25B 2 0.113318 0.582914 0.634713 11.00000 -1.20000 AFIX 0 C24 1 0.251379 0.648330 0.643732 11.00000 0.05587 0.03710 = 0.01989 -0.00041 0.00646 0.00359 AFIX 23 H24A 2 0.274024 0.713690 0.640131 11.00000 -1.20000 H24B 2 0.253012 0.628835 0.692337 11.00000 -1.20000 AFIX 0 C6 1 -0.002063 0.697408 0.281353 11.00000 0.02683 0.04914 = 0.03682 0.01544 0.00154 0.01730 AFIX 137 H6A 2 0.009286 0.740163 0.319653 11.00000 -1.50000 H6B 2 -0.069882 0.705559 0.264047 11.00000 -1.50000 H6C 2 0.045569 0.710746 0.244679 11.00000 -1.50000 AFIX 0 C32 1 0.597077 0.377314 0.333505 11.00000 0.02033 0.02425 = 0.04883 -0.00761 0.00356 0.00460 AFIX 23 H32A 2 0.635352 0.318843 0.338306 11.00000 -1.20000 H32B 2 0.643030 0.427876 0.319970 11.00000 -1.20000 AFIX 0 C5 1 -0.060349 0.577785 0.366041 11.00000 0.01546 0.06004 = 0.03437 0.01095 0.00529 0.00773 AFIX 137 H5A 2 -0.053306 0.513136 0.381244 11.00000 -1.50000 H5B 2 -0.128808 0.588634 0.350864 11.00000 -1.50000 H5C 2 -0.044691 0.619773 0.404079 11.00000 -1.50000 AFIX 0 C4 1 -0.008101 0.527038 0.246685 11.00000 0.01834 0.05937 = 0.03084 0.00133 -0.01157 -0.00243 AFIX 137 H4A 2 0.035222 0.542021 0.207881 11.00000 -1.50000 H4B 2 -0.077750 0.531746 0.232400 11.00000 -1.50000 H4C 2 0.005639 0.463530 0.262314 11.00000 -1.50000 AFIX 0 HKLF 4 REM 2secYI_a.res in P2(1)2(1)2(1) REM wR2 = 0.0780, GooF = S = 1.052, Restrained GooF = 1.052 for all data REM R1 = 0.0340 for 8389 Fo > 4sig(Fo) and 0.0407 for all 9281 data REM 387 parameters refined using 0 restraints END WGHT 0.0342 1.3984 REM Highest difference peak 1.802, deepest hole -0.531, 1-sigma level 0.090 Q1 1 0.4598 0.6349 0.5052 11.00000 0.05 1.80 Q2 1 0.6459 0.5792 0.4192 11.00000 0.05 0.79 Q3 1 0.1540 0.9282 0.4173 11.00000 0.05 0.69 Q4 1 0.4816 0.5837 0.4774 11.00000 0.05 0.60 Q5 1 0.5440 0.5622 0.4756 11.00000 0.05 0.57 Q6 1 0.5779 0.6525 0.5216 11.00000 0.05 0.56 Q7 1 0.6025 0.5799 0.4893 11.00000 0.05 0.50 Q8 1 0.4984 0.6506 0.4646 11.00000 0.05 0.48 Q9 1 0.5512 0.5792 0.5264 11.00000 0.05 0.45 Q10 1 0.3800 0.5456 0.4400 11.00000 0.05 0.43 Q11 1 0.3871 0.5780 0.4423 11.00000 0.05 0.42 Q12 1 0.6000 0.6252 0.4575 11.00000 0.05 0.39 ; _shelx_res_checksum 28014 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0.54155(2) 0.62902(2) 0.49122(2) 0.02581(9) Uani 1 1 d . . . . . Y002 Y 0.34689(3) 0.57124(3) 0.41559(2) 0.01343(9) Uani 1 1 d . . . . . P1 P 0.14085(9) 0.58639(8) 0.34266(6) 0.0169(2) Uani 1 1 d . . . . . O1 O 0.2755(3) 0.5987(2) 0.52956(17) 0.0215(7) Uani 1 1 d . . . . . O2 O 0.3220(2) 0.7384(2) 0.41815(18) 0.0192(7) Uani 1 1 d . . . . . O3 O 0.4508(2) 0.4452(2) 0.37919(17) 0.0186(7) Uani 1 1 d . . . . . N1 N 0.2345(3) 0.4510(3) 0.4136(2) 0.0158(8) Uani 1 1 d . . . . . N2 N 0.3277(3) 0.5968(3) 0.2985(2) 0.0150(8) Uani 1 1 d . . . . . C12 C 0.3089(3) 0.3503(3) 0.5001(2) 0.0184(9) Uani 1 1 d . . . . . H12 H 0.345401 0.402385 0.516467 0.022 Uiso 1 1 calc R . . . . C17 C 0.4757(3) 0.6243(3) 0.1337(2) 0.0172(9) Uani 1 1 d . . . . . C27 C 0.3313(4) 0.8009(3) 0.4783(3) 0.0246(11) Uani 1 1 d . . . . . H27A H 0.384395 0.779160 0.509507 0.030 Uiso 1 1 calc R . . . . H27B H 0.267919 0.804265 0.503915 0.030 Uiso 1 1 calc R . . . . C1 C 0.1546(3) 0.4600(3) 0.3616(2) 0.0187(9) Uani 1 1 d . . . . . H1A H 0.091445 0.434456 0.379579 0.022 Uiso 1 1 calc R . . . . H1B H 0.172604 0.425552 0.319527 0.022 Uiso 1 1 calc R . . . . C22 C 0.4604(4) 0.6329(4) 0.0564(2) 0.0252(10) Uani 1 1 d . . . . . H22A H 0.448287 0.571081 0.036859 0.038 Uiso 1 1 calc GR . . . . H22B H 0.519969 0.659926 0.035468 0.038 Uiso 1 1 calc GR . . . . H22C H 0.403092 0.673116 0.047229 0.038 Uiso 1 1 calc GR . . . . C2 C 0.2274(3) 0.5984(3) 0.2680(2) 0.0185(10) Uani 1 1 d . . . . . H2A H 0.218669 0.546198 0.235448 0.022 Uiso 1 1 calc R . . . . H2B H 0.215548 0.657716 0.243461 0.022 Uiso 1 1 calc R . . . . C26 C 0.1689(4) 0.6159(4) 0.5354(3) 0.0270(11) Uani 1 1 d . . . . . H26A H 0.130780 0.560886 0.519921 0.032 Uiso 1 1 calc R . . . . H26B H 0.149413 0.670068 0.507108 0.032 Uiso 1 1 calc R . . . . C15 C 0.4051(3) 0.6092(3) 0.2514(2) 0.0150(9) Uani 1 1 d . . . . . C16 C 0.3938(3) 0.6150(3) 0.1785(2) 0.0170(9) Uani 1 1 d . . . . . H16 H 0.328758 0.612507 0.159582 0.020 Uiso 1 1 calc R . . . . C18 C 0.5712(3) 0.6278(3) 0.1611(2) 0.0194(9) Uani 1 1 d . . . . . H18 H 0.626879 0.633085 0.131477 0.023 Uiso 1 1 calc R . . . . C34 C 0.4186(3) 0.3873(3) 0.3207(3) 0.0202(10) Uani 1 1 d . . . . . H34A H 0.370217 0.421435 0.291992 0.024 Uiso 1 1 calc R . . . . H34B H 0.387252 0.329099 0.337103 0.024 Uiso 1 1 calc R . . . . C14 C 0.1499(4) 0.1128(3) 0.4217(3) 0.0275(11) Uani 1 1 d . . . . . H14A H 0.176268 0.055678 0.442234 0.041 Uiso 1 1 calc GR . . . . H14B H 0.158624 0.110310 0.371875 0.041 Uiso 1 1 calc GR . . . . H14C H 0.079000 0.118388 0.432461 0.041 Uiso 1 1 calc GR . . . . C9 C 0.2055(3) 0.1966(3) 0.4503(3) 0.0201(10) Uani 1 1 d . . . . . C28 C 0.3576(4) 0.8949(4) 0.4472(3) 0.0341(13) Uani 1 1 d . . . . . H28A H 0.429773 0.899764 0.438147 0.041 Uiso 1 1 calc R . . . . H28B H 0.337052 0.946551 0.477623 0.041 Uiso 1 1 calc R . . . . C7 C 0.2451(3) 0.3622(3) 0.4418(2) 0.0168(9) Uani 1 1 d . . . . . C21 C 0.6895(3) 0.6285(4) 0.2638(3) 0.0253(10) Uani 1 1 d . . . . . H21A H 0.728998 0.575977 0.246944 0.038 Uiso 1 1 calc GR . . . . H21B H 0.685406 0.625610 0.313868 0.038 Uiso 1 1 calc GR . . . . H21C H 0.721145 0.687005 0.250093 0.038 Uiso 1 1 calc GR . . . . C30 C 0.3014(5) 0.7951(4) 0.3567(3) 0.0338(14) Uani 1 1 d . . . . . H30A H 0.237255 0.776477 0.335955 0.041 Uiso 1 1 calc R . . . . H30B H 0.354598 0.786516 0.322268 0.041 Uiso 1 1 calc R . . . . C10 C 0.2662(3) 0.1876(3) 0.5080(3) 0.0215(10) Uani 1 1 d . . . . . H10 H 0.271959 0.129094 0.530342 0.026 Uiso 1 1 calc R . . . . C11 C 0.3192(3) 0.2656(3) 0.5333(2) 0.0197(10) Uani 1 1 d . . . . . C8 C 0.1949(3) 0.2824(3) 0.4177(3) 0.0177(9) Uani 1 1 d . . . . . H8 H 0.153111 0.287127 0.378607 0.021 Uiso 1 1 calc R . . . . C20 C 0.5035(3) 0.6152(3) 0.2778(2) 0.0178(10) Uani 1 1 d . . . . . H20 H 0.513755 0.613509 0.325953 0.021 Uiso 1 1 calc R . . . . C19 C 0.5859(3) 0.6236(3) 0.2337(2) 0.0187(9) Uani 1 1 d . . . . . C3 C 0.0118(4) 0.5964(4) 0.3060(3) 0.0267(12) Uani 1 1 d . . . . . C23 C 0.3132(4) 0.5847(4) 0.5996(3) 0.0324(13) Uani 1 1 d . . . . . H23A H 0.384494 0.601456 0.602476 0.039 Uiso 1 1 calc R . . . . H23B H 0.305047 0.519100 0.613903 0.039 Uiso 1 1 calc R . . . . C29 C 0.2972(4) 0.8954(4) 0.3797(3) 0.0288(12) Uani 1 1 d . . . . . H29A H 0.227822 0.915457 0.387727 0.035 Uiso 1 1 calc R . . . . H29B H 0.328066 0.937022 0.345327 0.035 Uiso 1 1 calc R . . . . C13 C 0.3856(4) 0.2556(4) 0.5970(3) 0.0270(11) Uani 1 1 d . . . . . H13A H 0.449639 0.228649 0.583772 0.041 Uiso 1 1 calc GR . . . . H13B H 0.352935 0.214891 0.630403 0.041 Uiso 1 1 calc GR . . . . H13C H 0.396465 0.317041 0.617563 0.041 Uiso 1 1 calc GR . . . . C33 C 0.5128(4) 0.3660(4) 0.2802(3) 0.0265(11) Uani 1 1 d . . . . . H33A H 0.521147 0.410248 0.241822 0.032 Uiso 1 1 calc R . . . . H33B H 0.511209 0.301820 0.261785 0.032 Uiso 1 1 calc R . . . . C31 C 0.5431(4) 0.4016(4) 0.4010(3) 0.0298(12) Uani 1 1 d . . . . . H31A H 0.529674 0.344816 0.428178 0.036 Uiso 1 1 calc R . . . . H31B H 0.583308 0.445042 0.428987 0.036 Uiso 1 1 calc R . . . . C25 C 0.1484(4) 0.6358(4) 0.6130(3) 0.0329(12) Uani 1 1 d . . . . . H25A H 0.108039 0.692832 0.618806 0.039 Uiso 1 1 calc R . . . . H25B H 0.113318 0.582914 0.634713 0.039 Uiso 1 1 calc R . . . . C24 C 0.2514(5) 0.6483(4) 0.6437(3) 0.0376(14) Uani 1 1 d . . . . . H24A H 0.274024 0.713690 0.640131 0.045 Uiso 1 1 calc R . . . . H24B H 0.253012 0.628835 0.692337 0.045 Uiso 1 1 calc R . . . . C6 C -0.0021(4) 0.6974(5) 0.2814(3) 0.0376(15) Uani 1 1 d . . . . . H6A H 0.009286 0.740163 0.319653 0.056 Uiso 1 1 calc GR . . . . H6B H -0.069882 0.705559 0.264047 0.056 Uiso 1 1 calc GR . . . . H6C H 0.045569 0.710746 0.244679 0.056 Uiso 1 1 calc GR . . . . C32 C 0.5971(4) 0.3773(4) 0.3335(3) 0.0311(12) Uani 1 1 d . . . . . H32A H 0.635352 0.318843 0.338306 0.037 Uiso 1 1 calc R . . . . H32B H 0.643030 0.427876 0.319970 0.037 Uiso 1 1 calc R . . . . C5 C -0.0603(4) 0.5778(5) 0.3660(3) 0.0366(14) Uani 1 1 d . . . . . H5A H -0.053306 0.513136 0.381244 0.055 Uiso 1 1 calc GR . . . . H5B H -0.128808 0.588634 0.350864 0.055 Uiso 1 1 calc GR . . . . H5C H -0.044691 0.619773 0.404079 0.055 Uiso 1 1 calc GR . . . . C4 C -0.0081(4) 0.5270(5) 0.2467(3) 0.0362(14) Uani 1 1 d . . . . . H4A H 0.035222 0.542021 0.207881 0.054 Uiso 1 1 calc GR . . . . H4B H -0.077750 0.531746 0.232400 0.054 Uiso 1 1 calc GR . . . . H4C H 0.005639 0.463530 0.262314 0.054 Uiso 1 1 calc GR . . . . 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 0.02027(15) 0.02467(15) 0.03250(19) -0.00178(14) -0.01061(13) -0.00085(13) Y002 0.01277(19) 0.01341(18) 0.0141(2) 0.00050(17) -0.00117(16) 0.00021(16) P1 0.0140(6) 0.0221(6) 0.0145(6) 0.0015(5) 0.0000(4) 0.0022(5) O1 0.0249(18) 0.0253(17) 0.0144(18) -0.0006(13) 0.0016(13) 0.0000(14) O2 0.0233(17) 0.0141(15) 0.0203(18) -0.0007(14) -0.0025(14) -0.0015(12) O3 0.0178(16) 0.0166(16) 0.0215(17) -0.0005(12) -0.0019(14) 0.0025(13) N1 0.0123(17) 0.0193(19) 0.016(2) 0.0004(16) -0.0015(15) -0.0009(14) N2 0.0118(18) 0.0188(18) 0.014(2) 0.0017(14) 0.0005(14) 0.0003(14) C12 0.0135(19) 0.021(2) 0.021(3) -0.0024(19) 0.0031(18) -0.0036(16) C17 0.018(2) 0.017(2) 0.016(2) 0.0029(19) 0.0012(16) -0.0009(19) C27 0.029(3) 0.020(2) 0.025(3) -0.009(2) -0.004(2) 0.004(2) C1 0.013(2) 0.024(2) 0.019(2) 0.0037(18) -0.0020(18) -0.0018(19) C22 0.026(2) 0.031(2) 0.019(2) 0.003(2) 0.000(2) -0.001(3) C2 0.018(2) 0.021(2) 0.017(2) -0.0003(18) 0.0020(18) -0.0016(18) C26 0.024(3) 0.033(3) 0.024(3) -0.004(2) 0.008(2) -0.002(2) C15 0.017(2) 0.012(2) 0.016(2) 0.0029(17) 0.0026(17) -0.0003(16) C16 0.015(2) 0.019(2) 0.017(2) -0.0002(18) -0.0032(17) 0.0020(17) C18 0.015(2) 0.019(2) 0.024(3) 0.002(2) 0.0049(17) -0.0009(18) C34 0.018(2) 0.020(2) 0.023(3) -0.0081(19) -0.0025(18) 0.0021(18) C14 0.030(3) 0.023(2) 0.030(3) -0.003(2) 0.004(2) -0.004(2) C9 0.018(2) 0.020(2) 0.023(3) -0.0025(19) 0.0076(19) -0.0025(18) C28 0.032(3) 0.021(3) 0.049(4) -0.001(2) -0.004(3) -0.005(2) C7 0.011(2) 0.021(2) 0.018(2) 0.0042(19) 0.0056(16) -0.0015(18) C21 0.013(2) 0.033(3) 0.030(3) 0.000(3) 0.0016(19) -0.001(2) C30 0.057(4) 0.019(3) 0.026(3) 0.007(2) 0.008(3) 0.004(2) C10 0.024(2) 0.019(2) 0.021(3) 0.003(2) 0.005(2) 0.0030(18) C11 0.018(2) 0.025(2) 0.016(2) 0.0025(19) 0.0021(18) 0.0043(19) C8 0.015(2) 0.023(2) 0.015(2) 0.000(2) 0.0041(18) -0.0013(17) C20 0.022(2) 0.016(2) 0.016(2) 0.0027(18) -0.0027(18) -0.0006(18) C19 0.012(2) 0.020(2) 0.024(3) 0.001(2) -0.0020(17) 0.0002(19) C3 0.018(2) 0.043(3) 0.020(3) 0.006(2) 0.0009(19) 0.009(2) C23 0.034(3) 0.041(3) 0.022(3) 0.000(2) 0.001(2) 0.004(2) C29 0.038(3) 0.019(2) 0.029(3) 0.006(2) 0.007(2) 0.005(2) C13 0.029(3) 0.031(3) 0.021(3) 0.003(2) -0.005(2) -0.001(2) C33 0.028(3) 0.021(2) 0.031(3) -0.004(2) 0.011(2) -0.001(2) C31 0.022(2) 0.031(3) 0.036(3) -0.004(2) -0.010(2) 0.012(2) C25 0.039(3) 0.033(3) 0.027(3) 0.005(2) 0.015(2) 0.007(3) C24 0.056(4) 0.037(3) 0.020(3) 0.000(2) 0.006(3) 0.004(3) C6 0.027(3) 0.049(4) 0.037(4) 0.015(3) 0.002(2) 0.017(3) C32 0.020(3) 0.024(3) 0.049(4) -0.008(3) 0.004(2) 0.005(2) C5 0.015(3) 0.060(4) 0.034(3) 0.011(3) 0.005(2) 0.008(3) C4 0.018(3) 0.059(4) 0.031(3) 0.001(3) -0.012(2) -0.002(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 '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 I1 Y002 P1 160.44(4) . . ? O1 Y002 I1 81.75(10) . . ? O1 Y002 P1 93.15(11) . . ? O2 Y002 I1 80.93(8) . . ? O2 Y002 P1 79.51(8) . . ? O2 Y002 O1 76.60(12) . . ? O3 Y002 I1 81.48(9) . . ? O3 Y002 P1 115.79(9) . . ? O3 Y002 O1 128.22(11) . . ? O3 Y002 O2 146.63(12) . . ? N1 Y002 I1 139.56(10) . . ? N1 Y002 P1 57.36(10) . . ? N1 Y002 O1 83.04(13) . . ? N1 Y002 O2 130.90(13) . . ? N1 Y002 O3 79.06(14) . . ? N1 Y002 N2 91.67(14) . . ? N2 Y002 I1 121.05(10) . . ? N2 Y002 P1 56.16(9) . . ? N2 Y002 O1 145.12(13) . . ? N2 Y002 O2 81.29(13) . . ? N2 Y002 O3 83.85(13) . . ? C1 P1 Y002 75.71(15) . . ? C1 P1 C2 100.5(2) . . ? C1 P1 C3 104.0(2) . . ? C2 P1 Y002 79.07(17) . . ? C2 P1 C3 105.6(2) . . ? C3 P1 Y002 175.21(17) . . ? C26 O1 Y002 118.8(3) . . ? C26 O1 C23 106.8(4) . . ? C23 O1 Y002 133.2(3) . . ? C27 O2 Y002 127.1(3) . . ? C30 O2 Y002 123.7(3) . . ? C30 O2 C27 109.0(4) . . ? C34 O3 Y002 119.0(3) . . ? C31 O3 Y002 137.4(3) . . ? C31 O3 C34 103.5(3) . . ? C1 N1 Y002 115.0(3) . . ? C7 N1 Y002 127.9(3) . . ? C7 N1 C1 115.0(4) . . ? C2 N2 Y002 120.1(3) . . ? C15 N2 Y002 125.6(3) . . ? C15 N2 C2 114.3(4) . . ? C7 C12 H12 118.8 . . ? C11 C12 H12 118.8 . . ? C11 C12 C7 122.3(4) . . ? C16 C17 C22 120.9(4) . . ? C18 C17 C22 120.0(4) . . ? C18 C17 C16 119.0(4) . . ? O2 C27 H27A 111.0 . . ? O2 C27 H27B 111.0 . . ? O2 C27 C28 103.9(4) . . ? H27A C27 H27B 109.0 . . ? C28 C27 H27A 111.0 . . ? C28 C27 H27B 111.0 . . ? P1 C1 H1A 110.3 . . ? P1 C1 H1B 110.3 . . ? N1 C1 P1 107.0(3) . . ? N1 C1 H1A 110.3 . . ? N1 C1 H1B 110.3 . . ? H1A C1 H1B 108.6 . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? P1 C2 H2A 110.8 . . ? P1 C2 H2B 110.8 . . ? N2 C2 P1 104.5(3) . . ? N2 C2 H2A 110.8 . . ? N2 C2 H2B 110.8 . . ? H2A C2 H2B 108.9 . . ? O1 C26 H26A 110.5 . . ? O1 C26 H26B 110.5 . . ? O1 C26 C25 106.2(4) . . ? H26A C26 H26B 108.7 . . ? C25 C26 H26A 110.5 . . ? C25 C26 H26B 110.5 . . ? N2 C15 C16 125.5(4) . . ? N2 C15 C20 117.4(4) . . ? C20 C15 C16 117.1(4) . . ? C17 C16 C15 122.5(4) . . ? C17 C16 H16 118.8 . . ? C15 C16 H16 118.8 . . ? C17 C18 H18 119.8 . . ? C17 C18 C19 120.4(4) . . ? C19 C18 H18 119.8 . . ? O3 C34 H34A 110.6 . . ? O3 C34 H34B 110.6 . . ? O3 C34 C33 105.7(4) . . ? H34A C34 H34B 108.7 . . ? C33 C34 H34A 110.6 . . ? C33 C34 H34B 110.6 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C9 C14 H14A 109.5 . . ? C9 C14 H14B 109.5 . . ? C9 C14 H14C 109.5 . . ? C10 C9 C14 120.6(4) . . ? C8 C9 C14 118.7(5) . . ? C8 C9 C10 120.7(4) . . ? C27 C28 H28A 111.2 . . ? C27 C28 H28B 111.2 . . ? C27 C28 C29 102.8(4) . . ? H28A C28 H28B 109.1 . . ? C29 C28 H28A 111.2 . . ? C29 C28 H28B 111.2 . . ? N1 C7 C12 118.8(4) . . ? N1 C7 C8 124.2(4) . . ? C8 C7 C12 117.0(4) . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? O2 C30 H30A 110.3 . . ? O2 C30 H30B 110.3 . . ? O2 C30 C29 107.0(5) . . ? H30A C30 H30B 108.6 . . ? C29 C30 H30A 110.3 . . ? C29 C30 H30B 110.3 . . ? C9 C10 H10 120.0 . . ? C9 C10 C11 120.0(4) . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 118.8(5) . . ? C12 C11 C13 121.2(5) . . ? C10 C11 C13 120.0(4) . . ? C9 C8 C7 121.1(5) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C15 C20 H20 119.5 . . ? C19 C20 C15 121.0(4) . . ? C19 C20 H20 119.5 . . ? C18 C19 C21 120.6(4) . . ? C20 C19 C18 120.0(4) . . ? C20 C19 C21 119.4(4) . . ? C6 C3 P1 107.6(4) . . ? C6 C3 C5 108.9(5) . . ? C6 C3 C4 110.6(5) . . ? C5 C3 P1 106.1(4) . . ? C5 C3 C4 110.3(5) . . ? C4 C3 P1 113.2(4) . . ? O1 C23 H23A 110.8 . . ? O1 C23 H23B 110.8 . . ? O1 C23 C24 105.0(4) . . ? H23A C23 H23B 108.8 . . ? C24 C23 H23A 110.8 . . ? C24 C23 H23B 110.8 . . ? C28 C29 H29A 111.1 . . ? C28 C29 H29B 111.1 . . ? C30 C29 C28 103.3(4) . . ? C30 C29 H29A 111.1 . . ? C30 C29 H29B 111.1 . . ? H29A C29 H29B 109.1 . . ? 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 . . ? C34 C33 H33A 111.0 . . ? C34 C33 H33B 111.0 . . ? C34 C33 C32 103.8(4) . . ? H33A C33 H33B 109.0 . . ? C32 C33 H33A 111.0 . . ? C32 C33 H33B 111.0 . . ? O3 C31 H31A 110.9 . . ? O3 C31 H31B 110.9 . . ? O3 C31 C32 104.4(4) . . ? H31A C31 H31B 108.9 . . ? C32 C31 H31A 110.9 . . ? C32 C31 H31B 110.9 . . ? C26 C25 H25A 110.9 . . ? C26 C25 H25B 110.9 . . ? H25A C25 H25B 109.0 . . ? C24 C25 C26 104.1(4) . . ? C24 C25 H25A 110.9 . . ? C24 C25 H25B 110.9 . . ? C23 C24 C25 101.9(5) . . ? C23 C24 H24A 111.4 . . ? C23 C24 H24B 111.4 . . ? C25 C24 H24A 111.4 . . ? C25 C24 H24B 111.4 . . ? H24A C24 H24B 109.3 . . ? C3 C6 H6A 109.5 . . ? C3 C6 H6B 109.5 . . ? C3 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C33 C32 H32A 110.8 . . ? C33 C32 H32B 110.8 . . ? C31 C32 C33 104.7(4) . . ? C31 C32 H32A 110.8 . . ? C31 C32 H32B 110.8 . . ? H32A C32 H32B 108.9 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I1 Y002 3.1192(18) . ? Y002 P1 3.124(2) . ? Y002 O1 2.456(4) . ? Y002 O2 2.427(4) . ? Y002 O3 2.395(4) . ? Y002 N1 2.296(4) . ? Y002 N2 2.330(5) . ? P1 C1 1.863(5) . ? P1 C2 1.874(5) . ? P1 C3 1.883(5) . ? O1 C26 1.459(6) . ? O1 C23 1.472(6) . ? O2 C27 1.483(6) . ? O2 C30 1.477(7) . ? O3 C34 1.477(6) . ? O3 C31 1.455(6) . ? N1 C1 1.485(6) . ? N1 C7 1.397(6) . ? N2 C2 1.476(6) . ? N2 C15 1.402(6) . ? C12 H12 0.9500 . ? C12 C7 1.436(7) . ? C12 C11 1.386(7) . ? C17 C22 1.529(7) . ? C17 C16 1.413(6) . ? C17 C18 1.392(6) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.523(7) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C25 1.567(7) . ? C15 C16 1.434(7) . ? C15 C20 1.424(6) . ? C16 H16 0.9500 . ? C18 H18 0.9500 . ? C18 C19 1.434(7) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C34 C33 1.525(7) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 C9 1.526(7) . ? C9 C10 1.398(7) . ? C9 C8 1.394(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C29 1.549(8) . ? C7 C8 1.413(7) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C21 C19 1.514(6) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C29 1.510(8) . ? C10 H10 0.9500 . ? C10 C11 1.418(7) . ? C11 C13 1.539(7) . ? C8 H8 0.9500 . ? C20 H20 0.9500 . ? C20 C19 1.409(7) . ? C3 C6 1.540(8) . ? C3 C5 1.546(7) . ? C3 C4 1.552(8) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 C24 1.507(8) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 C32 1.548(8) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 C32 1.545(8) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 C24 1.520(9) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.574(6) 2 0.426(6)