#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/31/4343164.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_4343164 loop_ _publ_author_name 'Kabytaev, Kuanysh Z.' 'Safronov, Alexander V.' 'Sevryugina, Yulia V.' 'Barnes, Charles L.' 'Jalisatgi, Satish S.' 'Hawthorne, M. Frederick' _publ_section_title ; Novel Synthetic Approach to Charge-Compensated Phosphonio-nido-Carboranes. Synthesis and Structural Characterization of Neutral Mono and Bis(Phosphonio) nido-ortho-Carboranes. ; _journal_issue 8 _journal_name_full 'Inorganic chemistry' _journal_page_first 4143 _journal_page_last 4150 _journal_paper_doi 10.1021/acs.inorgchem.5b00414 _journal_volume 54 _journal_year 2015 _chemical_formula_moiety 'C38 H38 B9 I P2' _chemical_formula_sum 'C38 H38 B9 I P2' _chemical_formula_weight 780.81 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 95.005(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.7556(4) _cell_length_b 25.5594(9) _cell_length_c 15.4202(6) _cell_measurement_reflns_used 9848 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 72.2 _cell_measurement_theta_min 3.4 _cell_volume 3830.3(3) _computing_cell_refinement 'APEX2 (Bruker AXS, 2008)' _computing_data_collection 'APEX2 (Bruker AXS, 2008)' _computing_data_reduction 'APEX2 (Bruker AXS, 2008)' _computing_molecular_graphics 'X-SEED, Barbour, 2001' _computing_publication_material 'CIFTAB (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.900 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_av_unetI/netI 0.2290 _diffrn_reflns_Laue_measured_fraction_full 0.900 _diffrn_reflns_Laue_measured_fraction_max 0.954 _diffrn_reflns_number 34627 _diffrn_reflns_point_group_measured_fraction_full 0.900 _diffrn_reflns_point_group_measured_fraction_max 0.954 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 65.079 _diffrn_reflns_theta_min 3.357 _diffrn_source 'Incoatec microfocus Cu tube' _diffrn_standards_decay_% 0.0 _exptl_absorpt_coefficient_mu 7.548 _exptl_absorpt_correction_T_max 0.70 _exptl_absorpt_correction_T_min 0.41 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Data were corrected for decay and absorption using the program TWINABS (Sheldrick, G. M. (2003). TWINABS. University of G\"ottingen, Germany). ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.354 _exptl_crystal_description Needle _exptl_crystal_F_000 1576 _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _refine_diff_density_max 2.556 _refine_diff_density_min -1.256 _refine_diff_density_rms 0.142 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.157 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 459 _refine_ls_number_reflns 6240 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.157 _refine_ls_R_factor_all 0.0911 _refine_ls_R_factor_gt 0.0727 _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^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1467 _refine_ls_wR_factor_ref 0.1496 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4503 _reflns_number_total 6240 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ic5b00414_si_006.cif _cod_data_source_block Diphos-071813 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4343164 #BEGIN Tags that were not found in dictionaries: _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_min 0.178 _shelx_estimated_absorpt_t_max 0.704 _shelxl_version_number 2013-4 _shelx_res_file ; REM diphos in P2(1)/n REM R1 = 0.0815 for 6034 Fo > 4sig(Fo) and 0.0917 for all 7059 data REM 453 parameters refined using 0 restraints REM Highest difference peak 3.088, deepest hole -1.161, 1-sigma level 0.155 REM twin4 in P2(1)/n REM R1 = 0.0673 for 4086 Fo > 4sig(Fo) and 0.0871 for all 6524 data REM 453 parameters refined using 0 restraints REM Highest difference peak 2.309, deepest hole -0.998, 1-sigma level 0.124 REM twin4 in P2(1)/n REM R1 = 0.0671 for 4000 Fo > 4sig(Fo) and 0.0862 for all 6175 data REM 453 parameters refined using 0 restraints REM Highest difference peak 2.316, deepest hole -1.006, 1-sigma level 0.123 REM twin4 in P2(1)/n REM R1 = 0.0674 for 3795 Fo > 4sig(Fo) and 0.0859 for all 5772 data REM 453 parameters refined using 0 restraints REM Highest difference peak 2.271, deepest hole -0.991, 1-sigma level 0.122 REM twin4 in P2(1)/n REM R1 = 0.0674 for 3793 Fo > 4sig(Fo) and 0.0860 for all 5772 data REM 459 parameters refined using 0 restraints REM Highest difference peak 2.269, deepest hole -0.990, 1-sigma level 0.122 REM twin4 in P2(1)/n REM R1 = 0.0674 for 3793 Fo > 4sig(Fo) and 0.0860 for all 5772 data REM 459 parameters refined using 0 restraints REM Highest difference peak 2.269, deepest hole -0.990, 1-sigma level 0.122 REM twin4 in P2(1)/n REM R1 = 0.0674 for 3793 Fo > 4sig(Fo) and 0.0860 for all 5772 data REM 459 parameters refined using 0 restraints REM Highest difference peak 2.269, deepest hole -0.990, 1-sigma level 0.122 REM twin4 in P2(1)/n REM R1 = 0.0717 for 4503 Fo > 4sig(Fo) and 0.0902 for all 6240 data REM 459 parameters refined using 0 restraints REM Highest difference peak 2.549, deepest hole -1.227, 1-sigma level 0.137 REM twin4 in P2(1)/n REM R1 = 0.0727 for 4503 Fo > 4sig(Fo) and 0.0911 for all 6240 data REM 459 parameters refined using 0 restraints REM Highest difference peak 2.556, deepest hole -1.256, 1-sigma level 0.142 TITL twin4 in P2(1)/n CELL 1.54178 9.7556 25.5594 15.4202 90.000 95.005 90.000 ZERR 4.0000 0.0004 0.0009 0.0006 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B P I UNIT 152 152 36 8 4 MERG 2 SHEL 999.00 0.85 FMAP 2 GRID PLAN 20 TEMP -173 SIZE 0.05 0.2 0.35 BOND $H CONF L.S. 10 ACTA WGHT 0.000000 FVAR 0.27514 I1 5 0.798125 0.358306 0.898421 11.00000 0.02187 0.02834 = 0.01986 -0.00214 0.00694 0.00061 P1 4 0.814749 0.483990 0.719285 11.00000 0.01434 0.02015 = 0.02222 -0.00028 0.00521 -0.00010 P2 4 0.843034 0.238068 0.723040 11.00000 0.01143 0.01935 = 0.01885 -0.00031 0.00454 -0.00061 C7 1 1.050247 0.371376 0.601651 11.00000 0.01308 0.02749 = 0.02407 0.00118 0.00493 -0.00160 C8 1 1.039051 0.418038 0.662607 11.00000 0.01616 0.02486 = 0.03288 -0.00003 0.00946 -0.00114 C9 1 0.939240 0.531040 0.768154 11.00000 0.01621 0.02167 = 0.03347 -0.00338 0.00637 -0.00063 C10 1 0.985063 0.573113 0.721619 11.00000 0.01909 0.02977 = 0.03933 0.00011 0.00780 -0.00010 AFIX 43 H10 2 0.951171 0.578860 0.662753 11.00000 -1.20000 AFIX 0 C11 1 1.083711 0.607278 0.764179 11.00000 0.02649 0.03370 = 0.04799 0.00055 0.01189 -0.00801 AFIX 43 H11 2 1.116757 0.636234 0.733474 11.00000 -1.20000 AFIX 0 C12 1 1.130945 0.599079 0.847607 11.00000 0.01987 0.03478 = 0.04816 -0.01217 0.00401 -0.00533 AFIX 43 H12 2 1.196707 0.622495 0.875137 11.00000 -1.20000 AFIX 0 C13 1 1.085127 0.556820 0.894441 11.00000 0.02232 0.03213 = 0.04378 -0.01479 0.00371 0.00221 AFIX 43 H13 2 1.119031 0.551310 0.953369 11.00000 -1.20000 AFIX 0 C14 1 0.988749 0.522862 0.853180 11.00000 0.02235 0.02279 = 0.03806 -0.00326 0.00800 -0.00063 AFIX 43 H14 2 0.956946 0.493773 0.884120 11.00000 -1.20000 AFIX 0 C15 1 0.667177 0.488244 0.783878 11.00000 0.01585 0.02484 = 0.02016 0.00436 0.00350 0.00370 C16 1 0.649956 0.528858 0.840047 11.00000 0.02048 0.02332 = 0.03863 -0.00262 0.00638 -0.00415 AFIX 43 H16 2 0.718921 0.555071 0.848169 11.00000 -1.20000 AFIX 0 C17 1 0.532814 0.532235 0.885363 11.00000 0.02966 0.03281 = 0.03701 -0.00644 0.01380 0.00011 AFIX 43 H17 2 0.522974 0.559812 0.925657 11.00000 -1.20000 AFIX 0 C18 1 0.430276 0.494490 0.870617 11.00000 0.02068 0.04534 = 0.02694 0.00188 0.01043 0.00140 AFIX 43 H18 2 0.349240 0.496538 0.900432 11.00000 -1.20000 AFIX 0 C19 1 0.446142 0.454135 0.812808 11.00000 0.01594 0.04441 = 0.03638 -0.00463 0.00397 -0.00470 AFIX 43 H19 2 0.376038 0.428434 0.803583 11.00000 -1.20000 AFIX 0 C20 1 0.563604 0.450611 0.767828 11.00000 0.01714 0.03077 = 0.02990 -0.00515 0.00206 -0.00089 AFIX 43 H20 2 0.573288 0.423254 0.727107 11.00000 -1.20000 AFIX 0 C21 1 0.755643 0.507292 0.612151 11.00000 0.01755 0.03626 = 0.02103 0.00406 0.00631 -0.00339 C22 1 0.785855 0.478168 0.538165 11.00000 0.03433 0.02571 = 0.02517 -0.00078 0.00600 -0.00743 AFIX 43 H22 2 0.838948 0.447052 0.545081 11.00000 -1.20000 AFIX 0 C23 1 0.738146 0.494973 0.455818 11.00000 0.03718 0.04586 = 0.02113 0.00654 -0.00103 -0.01446 AFIX 43 H23 2 0.759667 0.475604 0.406205 11.00000 -1.20000 AFIX 0 C24 1 0.658926 0.540021 0.445250 11.00000 0.03496 0.05343 = 0.02913 0.01531 0.00258 -0.00851 AFIX 43 H24 2 0.625330 0.551198 0.388587 11.00000 -1.20000 AFIX 0 C25 1 0.629168 0.568461 0.517094 11.00000 0.03286 0.06638 = 0.04775 0.02627 0.01352 0.01990 AFIX 43 H25 2 0.575701 0.599450 0.509481 11.00000 -1.20000 AFIX 0 C26 1 0.676452 0.552411 0.600999 11.00000 0.03567 0.04435 = 0.03478 0.01098 0.01296 0.01532 AFIX 43 H26 2 0.654650 0.572189 0.650115 11.00000 -1.20000 AFIX 0 C27 1 0.963017 0.200893 0.796409 11.00000 0.01419 0.02656 = 0.01668 0.00262 0.00318 -0.00062 C28 1 1.002671 0.220602 0.877315 11.00000 0.01740 0.02889 = 0.02141 0.00334 0.00222 0.00098 AFIX 43 H28 2 0.966965 0.253219 0.894481 11.00000 -1.20000 AFIX 0 C29 1 1.096210 0.192873 0.935506 11.00000 0.01976 0.03194 = 0.02074 0.00224 0.00047 -0.00446 AFIX 43 H29 2 1.123305 0.206794 0.991512 11.00000 -1.20000 AFIX 0 C30 1 1.148318 0.145185 0.910427 11.00000 0.01986 0.03143 = 0.04001 0.00806 -0.00785 0.00076 AFIX 43 H30 2 1.212971 0.126670 0.948542 11.00000 -1.20000 AFIX 0 C31 1 1.105958 0.125201 0.830767 11.00000 0.02933 0.02137 = 0.04026 0.00615 0.00983 0.00315 AFIX 43 H31 2 1.139072 0.091995 0.814414 11.00000 -1.20000 AFIX 0 C32 1 1.014562 0.152693 0.772593 11.00000 0.01971 0.02099 = 0.02621 0.00183 0.00853 0.00080 AFIX 43 H32 2 0.987611 0.138476 0.716776 11.00000 -1.20000 AFIX 0 C33 1 0.680227 0.237069 0.772244 11.00000 0.02070 0.01489 = 0.02146 -0.00301 0.01117 -0.00117 C34 1 0.568177 0.263501 0.726527 11.00000 0.01859 0.02264 = 0.04430 -0.00006 0.00885 0.00018 AFIX 43 H34 2 0.578988 0.280627 0.672871 11.00000 -1.20000 AFIX 0 C35 1 0.441589 0.263694 0.762432 11.00000 0.01533 0.02757 = 0.04814 -0.00153 0.00870 0.00075 AFIX 43 H35 2 0.365141 0.280913 0.732531 11.00000 -1.20000 AFIX 0 C36 1 0.426167 0.239429 0.840066 11.00000 0.01808 0.04380 = 0.04012 -0.01361 0.01551 -0.00348 AFIX 43 H36 2 0.339865 0.240677 0.864162 11.00000 -1.20000 AFIX 0 C37 1 0.537423 0.212556 0.884653 11.00000 0.02873 0.04861 = 0.02615 0.00362 0.01409 -0.00296 AFIX 43 H37 2 0.526691 0.195399 0.938292 11.00000 -1.20000 AFIX 0 C38 1 0.663179 0.211710 0.848422 11.00000 0.02085 0.03409 = 0.02654 0.00123 0.00769 -0.00129 AFIX 43 H38 2 0.738363 0.193175 0.877198 11.00000 -1.20000 AFIX 0 C39 1 0.817780 0.200224 0.623060 11.00000 0.01677 0.01702 = 0.02576 0.00209 0.00237 0.00128 C40 1 0.696011 0.172501 0.602120 11.00000 0.01904 0.02223 = 0.03028 -0.00134 0.00688 -0.00064 AFIX 43 H40 2 0.623570 0.173905 0.639422 11.00000 -1.20000 AFIX 0 C41 1 0.681574 0.142877 0.526411 11.00000 0.02042 0.03274 = 0.03145 -0.00396 -0.00112 -0.00405 AFIX 43 H41 2 0.597799 0.124804 0.511278 11.00000 -1.20000 AFIX 0 C42 1 0.788325 0.139325 0.472391 11.00000 0.03032 0.02600 = 0.02352 -0.00422 0.00117 0.00253 AFIX 43 H42 2 0.778312 0.118430 0.421280 11.00000 -1.20000 AFIX 0 C43 1 0.910043 0.166727 0.494037 11.00000 0.02376 0.02950 = 0.02326 -0.00052 0.00528 0.00213 AFIX 43 H43 2 0.983270 0.164718 0.457403 11.00000 -1.20000 AFIX 0 C44 1 0.924250 0.196718 0.568502 11.00000 0.01832 0.02420 = 0.03187 0.00031 0.00795 -0.00282 AFIX 43 H44 2 1.007560 0.215243 0.582891 11.00000 -1.20000 AFIX 0 B1 3 1.063440 0.331112 0.767114 11.00000 0.01652 0.01868 = 0.03785 -0.00498 0.00649 -0.00070 AFIX 153 H1 2 1.117821 0.308139 0.821602 11.00000 -1.20000 AFIX 0 B2 3 1.069086 0.313364 0.656177 11.00000 0.01678 0.02581 = 0.01954 0.00012 0.00737 -0.00255 AFIX 153 H2 2 1.127718 0.278239 0.636604 11.00000 -1.20000 AFIX 0 B3 3 1.154002 0.369737 0.697660 11.00000 0.02056 0.02065 = 0.03009 -0.00435 0.00481 -0.00154 AFIX 153 H3 2 1.268908 0.373034 0.705083 11.00000 -1.20000 AFIX 0 B4 3 1.048269 0.400018 0.771985 11.00000 0.01507 0.01980 = 0.02879 -0.00156 0.00200 -0.00083 AFIX 153 H4 2 1.092208 0.423334 0.829320 11.00000 -1.20000 AFIX 0 B5 3 0.895373 0.361383 0.776279 11.00000 0.01897 0.02315 = 0.01522 -0.00045 0.00727 -0.00359 B6 3 0.911459 0.307964 0.702990 11.00000 0.00865 0.01723 = 0.02855 -0.00122 0.00518 -0.00196 B9 3 0.895231 0.417001 0.706393 11.00000 0.01303 0.01884 = 0.02412 -0.00004 0.00252 0.00340 B10 3 0.802721 0.361844 0.668814 11.00000 0.01320 0.01891 = 0.02594 -0.00138 0.00539 -0.00022 AFIX 153 H10A 2 0.694122 0.368487 0.641147 11.00000 -1.20000 AFIX 0 B11 3 0.910518 0.335470 0.595250 11.00000 0.01342 0.02635 = 0.02391 -0.00082 0.00066 -0.00105 AFIX 153 H11A 2 0.857213 0.330831 0.528373 11.00000 -1.20000 AFIX 0 H7 2 1.094664 0.377308 0.549905 11.00000 0.04472 H8 2 1.093140 0.448881 0.662194 11.00000 0.04183 HKLF 4 REM twin4 in P2(1)/n REM R1 = 0.0727 for 4503 Fo > 4sig(Fo) and 0.0911 for all 6240 data REM 459 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 2.556, deepest hole -1.256, 1-sigma level 0.142 Q1 1 0.7840 0.3590 0.8301 11.00000 0.05 2.56 Q2 1 0.8160 0.3592 0.9629 11.00000 0.05 2.37 Q3 1 0.8006 0.3869 0.9011 11.00000 0.05 1.55 Q4 1 0.8251 0.2333 0.6592 11.00000 0.05 0.97 Q5 1 1.0966 0.1297 0.7610 11.00000 0.05 0.76 Q6 1 0.8959 0.3598 0.9106 11.00000 0.05 0.68 Q7 1 0.8010 0.4882 0.6515 11.00000 0.05 0.67 Q8 1 1.1193 0.1434 0.8531 11.00000 0.05 0.64 Q9 1 0.8538 0.2685 0.7188 11.00000 0.05 0.56 Q10 1 0.8378 0.4829 0.7815 11.00000 0.05 0.53 Q11 1 0.8249 0.4530 0.7131 11.00000 0.05 0.53 Q12 1 0.8667 0.2338 0.7777 11.00000 0.05 0.53 Q13 1 0.9108 0.3519 0.8224 11.00000 0.05 0.52 Q14 1 1.0732 0.2691 1.0312 11.00000 0.05 0.51 Q15 1 0.8258 0.3699 0.7360 11.00000 0.05 0.49 Q16 1 0.7370 0.4894 0.6991 11.00000 0.05 0.48 Q17 1 1.2192 0.6290 0.9378 11.00000 0.05 0.47 Q18 1 0.8149 0.5163 0.7263 11.00000 0.05 0.46 Q19 1 0.8945 0.3087 0.5320 11.00000 0.05 0.42 Q20 1 0.9793 0.2232 0.8213 11.00000 0.05 0.42 ; _shelx_res_checksum 58468 _shelx_hkl_file ; 2 0 0 172.464 264.956 5 0 0 0.00000 293.979 6 0 0 265.455 235.494 7 0 0 0.31741 288.043 8 0 0 2283.75 297.648 0 1 0 0.05576 198.974 1 1 0 609.925 55.0194 2 1 0 1909.27 291.801 3 1 0 388.323 112.796 4 1 0 1473.04 279.692 5 1 0 1030.01 197.489 6 1 0 360.126 121.006 7 1 0 722.163 187.793 8 1 0 358.778 61.8781 9 1 0 70.7794 44.2578 0 2 0 15.6454 293.928 1 2 0 1528.30 136.966 2 2 0 148.930 17.6532 3 2 0 825.977 121.247 4 2 0 126.409 43.0290 5 2 0 90.7432 35.5218 6 2 0 6.64460 251.982 7 2 0 66.8743 16.7974 8 2 0 39.0779 10.4451 9 2 0 890.425 140.882 10 2 0 7.37101 17.6091 0 3 0 0.44056 271.424 1 3 0 754.533 73.5611 2 3 0 699.880 75.2006 3 3 0 2397.28 295.962 4 3 0 1180.37 296.037 5 3 0 537.144 241.964 6 3 0 107.642 280.189 7 3 0 781.854 116.005 8 3 0 456.696 53.4712 9 3 0 7.77356 8.11354 10 3 0 5.52323 9.89794 11 3 0 11.0384 227.744 0 4 0 123.406 236.434 1 4 0 17.7048 4.62559 2 4 0 1043.62 111.294 3 4 0 32.2173 10.8426 4 4 0 38.6238 9.37439 5 4 0 14.8531 15.0114 6 4 0 53.4853 253.535 7 4 0 4.66017 5.39533 8 4 0 55.8025 6.99715 9 4 0 7.34672 8.27237 10 4 0 885.936 96.7425 11 4 0 131.813 42.3705 0 5 0 0.00000 262.220 1 5 0 1879.71 168.465 2 5 0 283.015 27.2170 3 5 0 9.00616 5.33060 4 5 0 446.776 68.1820 5 5 0 9.39328 13.4612 6 5 0 1306.30 203.257 7 5 0 2.65609 5.42667 8 5 0 1060.32 71.5666 9 5 0 3.69410 6.55188 10 5 0 55.4380 12.3850 11 5 0 20.9570 18.7427 0 6 0 3781.00 455.864 1 6 0 5495.91 485.409 2 6 0 3144.75 276.863 3 6 0 19.5323 6.47350 4 6 0 554.750 64.0174 5 6 0 29.8405 11.9933 6 6 0 0.07673 245.284 7 6 0 448.310 49.8784 8 6 0 355.672 26.3743 9 6 0 65.5167 11.7890 10 6 0 539.402 51.3243 11 6 0 151.390 47.4925 0 7 0 0.33698 12.0296 1 7 0 591.428 67.1641 2 7 0 56.3060 11.2779 3 7 0 2827.62 295.988 4 7 0 4.07187 5.32053 5 7 0 2148.75 280.489 6 7 0 40.0786 246.439 7 7 0 879.026 93.3687 8 7 0 1.02465 4.61748 9 7 0 7.90670 4.96946 10 7 0 1.01893 6.13677 11 7 0 56.3288 24.8784 0 8 0 4273.52 799.171 1 8 0 2556.42 274.342 2 8 0 4154.02 366.697 3 8 0 1079.03 121.044 4 8 0 148.399 21.1740 5 8 0 40.0219 14.4342 6 8 0 300.978 46.8754 7 8 0 601.190 42.5097 8 8 0 241.139 20.1537 9 8 0 196.941 17.1708 10 8 0 53.6529 8.92051 11 8 0 186.147 55.4614 0 9 0 1.90470 275.273 1 9 0 6.17914 7.58897 2 9 0 1382.47 213.905 3 9 0 1.73763 5.64361 4 9 0 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592.410 88.9655 3 8 2 167.470 29.4139 4 8 2 711.837 225.215 5 8 2 692.353 217.722 6 8 2 703.951 66.8754 7 8 2 471.338 26.3077 8 8 2 273.979 21.8871 9 8 2 66.1215 9.81936 10 8 2 28.3866 8.22817 11 8 2 4.15144 17.3065 -11 9 2 53.8528 13.0762 -10 9 2 197.363 20.4359 -9 9 2 2.26608 4.84531 -8 9 2 24.4910 5.13839 -7 9 2 2.68875 3.46523 -6 9 2 236.278 26.8013 -5 9 2 113.483 15.1635 -4 9 2 88.3034 21.8179 -3 9 2 155.420 30.4043 -2 9 2 1391.93 215.615 -1 9 2 56.4474 16.0383 0 9 2 1793.03 238.300 1 9 2 220.584 76.7079 2 9 2 1509.42 220.204 3 9 2 105.106 21.8110 4 9 2 40.1263 233.699 5 9 2 42.0784 14.1669 6 9 2 9.91044 5.32506 7 9 2 118.810 9.06698 8 9 2 789.220 51.6690 9 9 2 13.5556 6.77059 10 9 2 525.529 50.1011 11 9 2 2.45288 15.9867 -11 10 2 7.28105 8.54927 -10 10 2 107.319 13.2971 -9 10 2 24.9082 6.47794 -8 10 2 559.458 37.1288 -7 10 2 104.004 9.85857 -6 10 2 1047.79 69.2849 -5 10 2 208.988 28.3566 -4 10 2 1217.05 190.995 -3 10 2 369.282 62.1857 -2 10 2 197.069 36.1304 -1 10 2 11.5285 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-3 6 17 28.9926 48.0526 -2 6 17 165.128 233.187 -1 6 17 114.592 258.427 1 6 17 193.827 239.374 2 6 17 39.8877 243.510 3 6 17 34.6797 270.143 -4 7 17 261.123 245.264 -3 7 17 0.06604 228.661 0 7 17 29.6284 258.136 1 7 17 37.2324 254.654 2 7 17 358.369 265.697 3 7 17 11.5200 288.769 -4 8 17 5.82923 278.892 -3 8 17 79.5648 274.504 -2 8 17 458.849 274.776 -1 8 17 479.502 291.197 0 8 17 272.855 107.771 1 8 17 375.470 279.756 2 8 17 115.055 271.051 3 8 17 6.11800 260.531 -4 9 17 1.35502 26.5563 -3 9 17 423.333 240.796 -2 9 17 0.00000 288.011 -1 9 17 194.829 292.348 0 9 17 10.8793 33.4476 1 9 17 140.873 233.215 2 9 17 18.6739 242.134 3 9 17 236.348 257.825 -4 10 17 64.5101 269.603 -3 10 17 114.935 57.4852 -2 10 17 79.0064 48.9527 -1 10 17 389.389 289.547 0 10 17 60.7722 42.7217 1 10 17 200.931 288.753 2 10 17 45.9758 269.222 -4 11 17 72.6928 282.292 -3 11 17 6.40681 240.065 -2 11 17 26.4014 33.5761 -1 11 17 6.95461 30.1580 0 11 17 23.9870 31.7394 1 11 17 4.61720 263.353 2 11 17 33.6838 291.357 -3 12 17 0.00000 274.524 -2 12 17 127.391 262.229 -1 12 17 3.21246 26.8432 0 12 17 53.0362 279.396 1 12 17 0.00000 285.710 -2 13 17 9.30802 235.391 -1 13 17 6.79821 241.298 0 13 17 17.9991 244.400 2 0 18 124.095 260.661 2 3 18 104.626 238.318 2 4 18 117.837 250.515 -2 5 18 125.350 254.670 -1 5 18 7.75720 228.273 1 5 18 68.6819 249.976 2 5 18 183.119 256.802 -2 6 18 129.143 269.576 -1 6 18 206.771 288.706 0 6 18 25.3968 248.156 1 6 18 36.9168 251.375 2 6 18 15.0224 261.838 -2 7 18 10.9762 278.696 -1 7 18 210.644 291.962 0 7 18 17.0781 281.195 1 7 18 333.471 242.166 -2 8 18 148.930 290.254 -1 8 18 204.424 280.800 0 8 18 118.331 247.828 1 8 18 34.4840 229.966 -2 9 18 14.6277 242.951 -1 9 18 6.10934 292.032 0 9 18 138.356 274.467 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 4206 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp I1 I 0.79813(3) 0.35831(2) 0.89842(3) 0.02306(19) Uani 1 1 d . . P1 P 0.81475(12) 0.48399(5) 0.71928(11) 0.0187(4) Uani 1 1 d . . P2 P 0.84303(11) 0.23807(5) 0.72304(11) 0.0164(4) Uani 1 1 d . . C7 C 1.0502(5) 0.3714(2) 0.6017(5) 0.0214(16) Uani 1 1 d . . C8 C 1.0391(5) 0.4180(2) 0.6626(5) 0.0242(15) Uani 1 1 d . . C9 C 0.9392(5) 0.5310(2) 0.7682(5) 0.0235(16) Uani 1 1 d . . C10 C 0.9851(6) 0.5731(3) 0.7216(6) 0.0291(16) Uani 1 1 d . . H10 H 0.9512 0.5789 0.6628 0.035 Uiso 1 1 calc R U C11 C 1.0837(6) 0.6073(3) 0.7642(6) 0.036(2) Uani 1 1 d . . H11 H 1.1168 0.6362 0.7335 0.043 Uiso 1 1 calc R U C12 C 1.1309(6) 0.5991(3) 0.8476(6) 0.034(2) Uani 1 1 d . . H12 H 1.1967 0.6225 0.8751 0.041 Uiso 1 1 calc R U C13 C 1.0851(6) 0.5568(3) 0.8944(6) 0.0327(18) Uani 1 1 d . . H13 H 1.1190 0.5513 0.9534 0.039 Uiso 1 1 calc R U C14 C 0.9887(6) 0.5229(2) 0.8532(5) 0.0274(17) Uani 1 1 d . . H14 H 0.9569 0.4938 0.8841 0.033 Uiso 1 1 calc R U C15 C 0.6672(5) 0.4882(2) 0.7839(5) 0.0202(14) Uani 1 1 d . . C16 C 0.6500(5) 0.5289(2) 0.8400(6) 0.0273(16) Uani 1 1 d . . H16 H 0.7189 0.5551 0.8482 0.033 Uiso 1 1 calc R U C17 C 0.5328(6) 0.5322(3) 0.8854(6) 0.0325(17) Uani 1 1 d . . H17 H 0.5230 0.5598 0.9257 0.039 Uiso 1 1 calc R U C18 C 0.4303(6) 0.4945(3) 0.8706(5) 0.0305(17) Uani 1 1 d . . H18 H 0.3492 0.4965 0.9004 0.037 Uiso 1 1 calc R U C19 C 0.4461(6) 0.4541(3) 0.8128(6) 0.0321(18) Uani 1 1 d . . H19 H 0.3760 0.4284 0.8036 0.039 Uiso 1 1 calc R U C20 C 0.5636(6) 0.4506(3) 0.7678(5) 0.0259(16) Uani 1 1 d . . H20 H 0.5733 0.4233 0.7271 0.031 Uiso 1 1 calc R U C21 C 0.7556(5) 0.5073(3) 0.6122(5) 0.0247(15) Uani 1 1 d . . C22 C 0.7859(6) 0.4782(2) 0.5382(5) 0.0282(16) Uani 1 1 d . . H22 H 0.8389 0.4471 0.5451 0.034 Uiso 1 1 calc R U C23 C 0.7381(7) 0.4950(3) 0.4558(6) 0.0349(18) Uani 1 1 d . . H23 H 0.7597 0.4756 0.4062 0.042 Uiso 1 1 calc R U C24 C 0.6589(7) 0.5400(3) 0.4453(6) 0.039(2) Uani 1 1 d . . H24 H 0.6253 0.5512 0.3886 0.047 Uiso 1 1 calc R U C25 C 0.6292(7) 0.5685(4) 0.5171(7) 0.048(2) Uani 1 1 d . . H25 H 0.5757 0.5994 0.5095 0.058 Uiso 1 1 calc R U C26 C 0.6765(7) 0.5524(3) 0.6010(6) 0.0377(19) Uani 1 1 d . . H26 H 0.6547 0.5722 0.6501 0.045 Uiso 1 1 calc R U C27 C 0.9630(5) 0.2009(2) 0.7964(5) 0.0190(14) Uani 1 1 d . . C28 C 1.0027(5) 0.2206(2) 0.8773(5) 0.0225(15) Uani 1 1 d . . H28 H 0.9670 0.2532 0.8945 0.027 Uiso 1 1 calc R U C29 C 1.0962(6) 0.1929(2) 0.9355(5) 0.0242(15) Uani 1 1 d . . H29 H 1.1233 0.2068 0.9915 0.029 Uiso 1 1 calc R U C30 C 1.1483(6) 0.1452(3) 0.9104(6) 0.0310(18) Uani 1 1 d . . H30 H 1.2130 0.1267 0.9485 0.037 Uiso 1 1 calc R U C31 C 1.1060(6) 0.1252(2) 0.8308(6) 0.0299(18) Uani 1 1 d . . H31 H 1.1391 0.0920 0.8144 0.036 Uiso 1 1 calc R U C32 C 1.0146(5) 0.1527(2) 0.7726(5) 0.0219(15) Uani 1 1 d . . H32 H 0.9876 0.1385 0.7168 0.026 Uiso 1 1 calc R U C33 C 0.6802(5) 0.2371(2) 0.7722(5) 0.0185(14) Uani 1 1 d . . C34 C 0.5682(6) 0.2635(2) 0.7265(6) 0.0282(17) Uani 1 1 d . . H34 H 0.5790 0.2806 0.6729 0.034 Uiso 1 1 calc R U C35 C 0.4416(6) 0.2637(2) 0.7624(6) 0.0300(18) Uani 1 1 d . . H35 H 0.3651 0.2809 0.7325 0.036 Uiso 1 1 calc R U C36 C 0.4262(6) 0.2394(3) 0.8401(6) 0.0332(19) Uani 1 1 d . . H36 H 0.3399 0.2407 0.8642 0.040 Uiso 1 1 calc R U C37 C 0.5374(7) 0.2126(3) 0.8847(6) 0.0338(18) Uani 1 1 d . . H37 H 0.5267 0.1954 0.9383 0.041 Uiso 1 1 calc R U C38 C 0.6632(6) 0.2117(2) 0.8484(5) 0.0268(16) Uani 1 1 d . . H38 H 0.7384 0.1932 0.8772 0.032 Uiso 1 1 calc R U C39 C 0.8178(5) 0.2002(2) 0.6231(5) 0.0198(14) Uani 1 1 d . . C40 C 0.6960(5) 0.1725(2) 0.6021(5) 0.0236(14) Uani 1 1 d . . H40 H 0.6236 0.1739 0.6394 0.028 Uiso 1 1 calc R U C41 C 0.6816(6) 0.1429(3) 0.5264(6) 0.0284(16) Uani 1 1 d . . H41 H 0.5978 0.1248 0.5113 0.034 Uiso 1 1 calc R U C42 C 0.7883(6) 0.1393(3) 0.4724(5) 0.0267(15) Uani 1 1 d . . H42 H 0.7783 0.1184 0.4213 0.032 Uiso 1 1 calc R U C43 C 0.9100(6) 0.1667(3) 0.4940(5) 0.0253(15) Uani 1 1 d . . H43 H 0.9833 0.1647 0.4574 0.030 Uiso 1 1 calc R U C44 C 0.9242(5) 0.1967(2) 0.5685(5) 0.0245(16) Uani 1 1 d . . H44 H 1.0076 0.2152 0.5829 0.029 Uiso 1 1 calc R U B1 B 1.0634(6) 0.3311(2) 0.7671(6) 0.0241(17) Uani 1 1 d . . H1 H 1.1178 0.3081 0.8216 0.029 Uiso 1 1 calc R U B2 B 1.0691(6) 0.3134(3) 0.6562(5) 0.0204(16) Uani 1 1 d . . H2 H 1.1277 0.2782 0.6366 0.024 Uiso 1 1 calc R U B3 B 1.1540(6) 0.3697(3) 0.6977(6) 0.0236(18) Uani 1 1 d . . H3 H 1.2689 0.3730 0.7051 0.028 Uiso 1 1 calc R U B4 B 1.0483(6) 0.4000(2) 0.7720(5) 0.0212(16) Uani 1 1 d . . H4 H 1.0922 0.4233 0.8293 0.025 Uiso 1 1 calc R U B5 B 0.8954(6) 0.3614(3) 0.7763(5) 0.0188(15) Uani 1 1 d . . B6 B 0.9115(5) 0.3080(2) 0.7030(5) 0.0179(15) Uani 1 1 d . . B9 B 0.8952(5) 0.4170(2) 0.7064(5) 0.0186(15) Uani 1 1 d . . B10 B 0.8027(5) 0.3618(2) 0.6688(5) 0.0191(16) Uani 1 1 d . . H10A H 0.6941 0.3685 0.6411 0.023 Uiso 1 1 calc R U B11 B 0.9105(5) 0.3355(3) 0.5953(5) 0.0213(16) Uani 1 1 d . . H11A H 0.8572 0.3308 0.5284 0.026 Uiso 1 1 calc R U H7 H 1.095(11) 0.377(4) 0.550(9) 0.04(2) Uiso 1 1 d . . H8 H 1.093(10) 0.449(4) 0.662(7) 0.04(2) Uiso 1 1 d . . 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 0.0219(2) 0.0283(3) 0.0199(3) -0.00214(17) 0.00694(12) 0.00061(11) P1 0.0143(6) 0.0202(8) 0.0222(12) -0.0003(6) 0.0052(5) -0.0001(4) P2 0.0114(6) 0.0193(7) 0.0189(11) -0.0003(6) 0.0045(5) -0.0006(4) C7 0.013(3) 0.027(4) 0.024(5) 0.001(3) 0.005(2) -0.0016(17) C8 0.016(3) 0.025(3) 0.033(5) 0.000(3) 0.009(2) -0.0011(19) C9 0.016(3) 0.022(3) 0.033(6) -0.003(3) 0.006(2) -0.0006(17) C10 0.019(3) 0.030(4) 0.039(6) 0.000(3) 0.008(2) -0.0001(19) C11 0.026(3) 0.034(4) 0.048(7) 0.001(3) 0.012(3) -0.008(2) C12 0.020(3) 0.035(4) 0.048(7) -0.012(3) 0.004(3) -0.005(2) C13 0.022(3) 0.032(4) 0.044(6) -0.015(3) 0.004(3) 0.002(2) C14 0.022(3) 0.023(3) 0.038(6) -0.003(3) 0.008(3) -0.0006(18) C15 0.016(3) 0.025(3) 0.020(5) 0.004(3) 0.003(2) 0.0037(17) C16 0.020(3) 0.023(3) 0.039(6) -0.003(3) 0.006(2) -0.0042(18) C17 0.030(3) 0.033(4) 0.037(6) -0.006(3) 0.014(3) 0.000(2) C18 0.021(3) 0.045(4) 0.027(6) 0.002(3) 0.010(2) 0.001(2) C19 0.016(3) 0.044(4) 0.036(6) -0.005(3) 0.004(2) -0.005(2) C20 0.017(3) 0.031(4) 0.030(5) -0.005(3) 0.002(2) -0.0009(18) C21 0.018(3) 0.036(4) 0.021(5) 0.004(3) 0.006(2) -0.0034(19) C22 0.034(3) 0.026(4) 0.025(5) -0.001(3) 0.006(2) -0.007(2) C23 0.037(4) 0.046(4) 0.021(6) 0.007(3) -0.001(3) -0.014(2) C24 0.035(4) 0.053(5) 0.029(6) 0.015(4) 0.003(3) -0.009(3) C25 0.033(4) 0.066(6) 0.048(7) 0.026(5) 0.014(3) 0.020(3) C26 0.036(4) 0.044(4) 0.035(6) 0.011(4) 0.013(3) 0.015(2) C27 0.014(3) 0.027(3) 0.017(5) 0.003(2) 0.003(2) -0.0006(16) C28 0.017(3) 0.029(3) 0.021(5) 0.003(3) 0.002(2) 0.0010(17) C29 0.020(3) 0.032(4) 0.021(5) 0.002(3) 0.000(2) -0.0045(18) C30 0.020(3) 0.031(4) 0.040(6) 0.008(3) -0.008(3) 0.001(2) C31 0.029(3) 0.021(3) 0.040(6) 0.006(3) 0.010(3) 0.0031(19) C32 0.020(3) 0.021(3) 0.026(5) 0.002(3) 0.009(2) 0.0008(17) C33 0.021(3) 0.015(3) 0.021(5) -0.003(3) 0.011(2) -0.0012(16) C34 0.019(3) 0.023(3) 0.044(6) 0.000(3) 0.009(2) 0.0002(18) C35 0.015(3) 0.028(4) 0.048(6) -0.002(3) 0.009(3) 0.0007(18) C36 0.018(3) 0.044(4) 0.040(6) -0.014(4) 0.016(3) -0.003(2) C37 0.029(4) 0.049(5) 0.026(6) 0.004(3) 0.014(3) -0.003(2) C38 0.021(3) 0.034(4) 0.027(5) 0.001(3) 0.008(2) -0.0013(19) C39 0.017(3) 0.017(3) 0.026(5) 0.002(2) 0.002(2) 0.0013(16) C40 0.019(3) 0.022(3) 0.030(5) -0.001(3) 0.007(2) -0.0006(18) C41 0.020(3) 0.033(4) 0.031(6) -0.004(3) -0.001(2) -0.0040(19) C42 0.030(3) 0.026(4) 0.024(5) -0.004(3) 0.001(2) 0.003(2) C43 0.024(3) 0.030(4) 0.023(5) -0.001(3) 0.005(2) 0.0021(19) C44 0.018(3) 0.024(3) 0.032(6) 0.000(3) 0.008(2) -0.0028(17) B1 0.017(3) 0.019(4) 0.038(6) -0.005(3) 0.006(2) -0.0007(19) B2 0.017(3) 0.026(4) 0.020(5) 0.000(3) 0.007(2) -0.0025(19) B3 0.021(3) 0.021(4) 0.030(6) -0.004(3) 0.005(3) -0.0015(19) B4 0.015(3) 0.020(4) 0.029(6) -0.002(3) 0.002(2) -0.0008(18) B5 0.019(3) 0.023(4) 0.015(5) 0.000(3) 0.007(2) -0.0036(19) B6 0.009(3) 0.017(3) 0.029(5) -0.001(3) 0.005(2) -0.0020(17) B9 0.013(3) 0.019(3) 0.024(5) 0.000(3) 0.003(2) 0.0034(17) B10 0.013(3) 0.019(3) 0.026(5) -0.001(3) 0.005(2) -0.0002(18) B11 0.013(3) 0.026(3) 0.024(5) -0.001(3) 0.001(2) -0.0011(19) 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' B B 0.0090 0.0039 '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' I I -0.3257 6.8362 '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 C21 P1 C15 106.0(3) C21 P1 C9 108.0(3) C15 P1 C9 105.3(3) C21 P1 B9 107.7(3) C15 P1 B9 117.6(3) C9 P1 B9 111.8(3) C39 P2 C33 106.7(3) C39 P2 C27 106.3(3) C33 P2 C27 105.7(3) C39 P2 B6 112.2(3) C33 P2 B6 113.8(3) C27 P2 B6 111.6(3) C8 C7 B11 111.7(5) C8 C7 B2 112.7(6) B11 C7 B2 66.2(4) C8 C7 B3 63.8(4) B11 C7 B3 117.5(5) B2 C7 B3 61.6(4) C8 C7 H7 117(6) B11 C7 H7 118(6) B2 C7 H7 121(6) B3 C7 H7 117(6) C7 C8 B9 110.9(5) C7 C8 B3 63.5(4) B9 C8 B3 115.1(5) C7 C8 B4 112.9(5) B9 C8 B4 64.1(4) B3 C8 B4 62.0(4) C7 C8 H8 125(7) B9 C8 H8 121(6) B3 C8 H8 104(6) B4 C8 H8 104(7) C14 C9 C10 120.6(6) C14 C9 P1 117.4(5) C10 C9 P1 122.0(6) C9 C10 C11 118.3(7) C9 C10 H10 120.8 C11 C10 H10 120.8 C12 C11 C10 120.6(7) C12 C11 H11 119.7 C10 C11 H11 119.7 C11 C12 C13 121.2(6) C11 C12 H12 119.4 C13 C12 H12 119.4 C14 C13 C12 118.7(8) C14 C13 H13 120.6 C12 C13 H13 120.6 C9 C14 C13 120.6(7) C9 C14 H14 119.7 C13 C14 H14 119.7 C16 C15 C20 120.3(6) C16 C15 P1 122.4(4) C20 C15 P1 117.0(5) C15 C16 C17 121.0(5) C15 C16 H16 119.5 C17 C16 H16 119.5 C16 C17 C18 118.9(7) C16 C17 H17 120.5 C18 C17 H17 120.5 C19 C18 C17 120.2(6) C19 C18 H18 119.9 C17 C18 H18 119.9 C18 C19 C20 120.9(6) C18 C19 H19 119.6 C20 C19 H19 119.6 C19 C20 C15 118.6(7) C19 C20 H20 120.7 C15 C20 H20 120.7 C26 C21 C22 119.3(8) C26 C21 P1 121.1(6) C22 C21 P1 119.5(5) C23 C22 C21 120.0(7) C23 C22 H22 120.0 C21 C22 H22 120.0 C22 C23 C24 120.3(9) C22 C23 H23 119.8 C24 C23 H23 119.8 C25 C24 C23 119.8(8) C25 C24 H24 120.1 C23 C24 H24 120.1 C24 C25 C26 121.0(7) C24 C25 H25 119.5 C26 C25 H25 119.5 C21 C26 C25 119.6(8) C21 C26 H26 120.2 C25 C26 H26 120.2 C28 C27 C32 119.1(6) C28 C27 P2 119.3(4) C32 C27 P2 121.7(5) C27 C28 C29 120.6(6) C27 C28 H28 119.7 C29 C28 H28 119.7 C30 C29 C28 119.7(6) C30 C29 H29 120.2 C28 C29 H29 120.2 C31 C30 C29 119.4(6) C31 C30 H30 120.3 C29 C30 H30 120.3 C30 C31 C32 121.1(6) C30 C31 H31 119.4 C32 C31 H31 119.4 C27 C32 C31 120.0(7) C27 C32 H32 120.0 C31 C32 H32 120.0 C38 C33 C34 120.5(5) C38 C33 P2 122.8(4) C34 C33 P2 116.7(5) C35 C34 C33 118.3(7) C35 C34 H34 120.8 C33 C34 H34 120.8 C36 C35 C34 120.9(6) C36 C35 H35 119.5 C34 C35 H35 119.5 C35 C36 C37 120.5(6) C35 C36 H36 119.7 C37 C36 H36 119.7 C38 C37 C36 118.6(8) C38 C37 H37 120.7 C36 C37 H37 120.7 C33 C38 C37 121.1(6) C33 C38 H38 119.5 C37 C38 H38 119.5 C44 C39 C40 119.4(7) C44 C39 P2 119.5(4) C40 C39 P2 121.0(5) C41 C40 C39 119.5(6) C41 C40 H40 120.2 C39 C40 H40 120.2 C40 C41 C42 120.8(5) C40 C41 H41 119.6 C42 C41 H41 119.6 C41 C42 C43 119.3(7) C41 C42 H42 120.3 C43 C42 H42 120.3 C44 C43 C42 120.1(6) C44 C43 H43 120.0 C42 C43 H43 120.0 C43 C44 C39 120.8(5) C43 C44 H44 119.6 C39 C44 H44 119.6 B3 B1 B4 60.9(4) B3 B1 B2 59.7(4) B4 B1 B2 107.8(5) B3 B1 B6 106.5(6) B4 B1 B6 106.3(4) B2 B1 B6 58.8(4) B3 B1 B5 108.2(5) B4 B1 B5 59.8(3) B2 B1 B5 106.6(5) B6 B1 B5 58.9(3) B3 B1 H1 121.5 B4 B1 H1 121.7 B2 B1 H1 122.4 B6 B1 H1 123.4 B5 B1 H1 122.2 C7 B2 B3 59.6(4) C7 B2 B6 102.1(4) B3 B2 B6 108.4(5) C7 B2 B1 104.0(5) B3 B2 B1 59.5(4) B6 B2 B1 61.5(4) C7 B2 B11 55.1(3) B3 B2 B11 106.6(5) B6 B2 B11 60.3(4) B1 B2 B11 108.7(5) C7 B2 H2 126.8 B3 B2 H2 121.4 B6 B2 H2 122.2 B1 B2 H2 121.6 B11 B2 H2 122.6 C7 B3 C8 52.7(4) C7 B3 B1 104.5(4) C8 B3 B1 104.3(4) C7 B3 B2 58.8(4) C8 B3 B2 101.6(5) B1 B3 B2 60.8(4) C7 B3 B4 102.3(4) C8 B3 B4 59.6(4) B1 B3 B4 60.1(4) B2 B3 B4 108.0(4) C7 B3 H3 126.5 C8 B3 H3 126.6 B1 B3 H3 122.3 B2 B3 H3 122.4 B4 B3 H3 122.1 C8 B4 B1 102.7(5) C8 B4 B9 54.3(4) B1 B4 B9 106.7(5) C8 B4 B3 58.5(4) B1 B4 B3 59.1(4) B9 B4 B3 104.1(5) C8 B4 B5 102.0(5) B1 B4 B5 61.8(3) B9 B4 B5 59.8(4) B3 B4 B5 108.3(5) C8 B4 H4 127.4 B1 B4 H4 122.4 B9 B4 H4 124.2 B3 B4 H4 122.3 B5 B4 H4 121.7 B9 B5 B6 102.8(5) B9 B5 B4 59.7(3) B6 B5 B4 106.1(4) B9 B5 B10 58.0(4) B6 B5 B10 59.5(4) B4 B5 B10 108.2(5) B9 B5 B1 104.1(4) B6 B5 B1 60.0(3) B4 B5 B1 58.4(3) B10 B5 B1 108.1(5) B9 B5 I1 124.9(4) B6 B5 I1 125.9(4) B4 B5 I1 118.5(4) B10 B5 I1 124.6(3) B1 B5 I1 120.7(5) B2 B6 B5 109.1(4) B2 B6 B10 109.6(5) B5 B6 B10 61.1(4) B2 B6 B11 61.7(4) B5 B6 B11 106.9(5) B10 B6 B11 58.2(4) B2 B6 B1 59.6(4) B5 B6 B1 61.2(3) B10 B6 B1 110.2(4) B11 B6 B1 108.3(4) B2 B6 P2 117.5(4) B5 B6 P2 123.5(5) B10 B6 P2 123.5(3) B11 B6 P2 122.1(4) B1 B6 P2 119.4(4) C8 B9 B10 108.6(5) C8 B9 B4 61.6(4) B10 B9 B4 112.0(4) C8 B9 B5 108.2(4) B10 B9 B5 62.0(4) B4 B9 B5 60.4(3) C8 B9 P1 114.3(4) B10 B9 P1 123.8(3) B4 B9 P1 119.5(4) B5 B9 P1 129.3(5) B9 B10 B11 101.8(4) B9 B10 B6 104.3(4) B11 B10 B6 61.3(4) B9 B10 B5 60.1(4) B11 B10 B5 108.0(4) B6 B10 B5 59.4(4) B9 B10 H10A 116.6 B11 B10 H10A 114.5 B6 B10 H10A 138.2 B5 B10 H10A 136.6 C7 B11 B10 106.8(5) C7 B11 B6 103.0(5) B10 B11 B6 60.5(4) C7 B11 B2 58.7(4) B10 B11 B2 108.4(5) B6 B11 B2 58.0(3) C7 B11 H11A 115.6 B10 B11 H11A 112.4 B6 B11 H11A 140.5 B2 B11 H11A 138.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance I1 B5 2.183(7) P1 C21 1.803(7) P1 C15 1.824(6) P1 C9 1.825(6) P1 B9 1.901(6) P2 C39 1.818(7) P2 C33 1.819(5) P2 C27 1.823(6) P2 B6 1.941(6) C7 C8 1.528(10) C7 B11 1.639(7) C7 B2 1.707(10) C7 B3 1.719(10) C7 H7 0.95(14) C8 B9 1.609(8) C8 B3 1.723(8) C8 B4 1.743(12) C8 H8 0.95(10) C9 C14 1.373(12) C9 C10 1.388(10) C10 C11 1.417(10) C10 H10 0.9500 C11 C12 1.345(13) C11 H11 0.9500 C12 C13 1.394(12) C12 H12 0.9500 C13 C14 1.392(10) C13 H13 0.9500 C14 H14 0.9500 C15 C16 1.372(11) C15 C20 1.401(9) C16 C17 1.393(10) C16 H16 0.9500 C17 C18 1.394(11) C17 H17 0.9500 C18 C19 1.381(12) C18 H18 0.9500 C19 C20 1.393(10) C19 H19 0.9500 C20 H20 0.9500 C21 C26 1.390(10) C21 C22 1.415(11) C22 C23 1.382(12) C22 H22 0.9500 C23 C24 1.388(13) C23 H23 0.9500 C24 C25 1.377(15) C24 H24 0.9500 C25 C26 1.397(14) C25 H25 0.9500 C26 H26 0.9500 C27 C28 1.370(10) C27 C32 1.392(9) C28 C29 1.413(10) C28 H28 0.9500 C29 C30 1.389(10) C29 H29 0.9500 C30 C31 1.361(12) C30 H30 0.9500 C31 C32 1.398(10) C31 H31 0.9500 C32 H32 0.9500 C33 C38 1.364(11) C33 C34 1.419(9) C34 C35 1.397(10) C34 H34 0.9500 C35 C36 1.368(12) C35 H35 0.9500 C36 C37 1.411(12) C36 H36 0.9500 C37 C38 1.392(10) C37 H37 0.9500 C38 H38 0.9500 C39 C44 1.395(10) C39 C40 1.397(9) C40 C41 1.388(11) C40 H40 0.9500 C41 C42 1.392(11) C41 H41 0.9500 C42 C43 1.394(10) C42 H42 0.9500 C43 C44 1.378(11) C43 H43 0.9500 C44 H44 0.9500 B1 B3 1.751(10) B1 B4 1.770(9) B1 B2 1.775(12) B1 B6 1.808(8) B1 B5 1.830(8) B1 H1 1.1200 B2 B3 1.755(8) B2 B6 1.760(8) B2 B11 1.828(9) B2 H2 1.1200 B3 B4 1.784(10) B3 H3 1.1200 B4 B9 1.782(8) B4 B5 1.795(8) B4 H4 1.1200 B5 B9 1.784(10) B5 B6 1.788(10) B5 B10 1.817(10) B6 B10 1.789(8) B6 B11 1.803(11) B9 B10 1.745(8) B10 B11 1.748(9) B10 H10A 1.1200 B11 H11A 1.1200 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 B11 C7 C8 B9 2.5(8) B2 C7 C8 B9 -69.8(6) B3 C7 C8 B9 -108.5(6) B11 C7 C8 B3 111.0(6) B2 C7 C8 B3 38.7(4) B11 C7 C8 B4 72.2(6) B2 C7 C8 B4 0.0(6) B3 C7 C8 B4 -38.8(4) C21 P1 C9 C14 174.7(5) C15 P1 C9 C14 61.8(5) B9 P1 C9 C14 -67.0(6) C21 P1 C9 C10 -6.4(6) C15 P1 C9 C10 -119.4(5) B9 P1 C9 C10 111.8(5) C14 C9 C10 C11 -0.1(9) P1 C9 C10 C11 -178.9(5) C9 C10 C11 C12 -0.3(10) C10 C11 C12 C13 0.3(11) C11 C12 C13 C14 0.0(10) C10 C9 C14 C13 0.4(9) P1 C9 C14 C13 179.3(5) C12 C13 C14 C9 -0.4(9) C21 P1 C15 C16 -99.5(6) C9 P1 C15 C16 14.8(6) B9 P1 C15 C16 140.1(6) C21 P1 C15 C20 74.5(6) C9 P1 C15 C20 -171.2(5) B9 P1 C15 C20 -45.9(6) C20 C15 C16 C17 3.1(11) P1 C15 C16 C17 176.9(6) C15 C16 C17 C18 -2.2(12) C16 C17 C18 C19 0.9(12) C17 C18 C19 C20 -0.5(12) C18 C19 C20 C15 1.4(11) C16 C15 C20 C19 -2.7(11) P1 C15 C20 C19 -176.9(5) C15 P1 C21 C26 45.0(6) C9 P1 C21 C26 -67.4(6) B9 P1 C21 C26 171.8(5) C15 P1 C21 C22 -132.6(4) C9 P1 C21 C22 115.0(5) B9 P1 C21 C22 -5.8(5) C26 C21 C22 C23 0.8(9) P1 C21 C22 C23 178.4(4) C21 C22 C23 C24 -0.9(9) C22 C23 C24 C25 0.8(10) C23 C24 C25 C26 -0.6(11) C22 C21 C26 C25 -0.6(10) P1 C21 C26 C25 -178.2(6) C24 C25 C26 C21 0.5(12) C39 P2 C27 C28 179.2(5) C33 P2 C27 C28 -67.6(5) B6 P2 C27 C28 56.6(5) C39 P2 C27 C32 -1.4(5) C33 P2 C27 C32 111.8(5) B6 P2 C27 C32 -124.0(5) C32 C27 C28 C29 0.9(9) P2 C27 C28 C29 -179.6(4) C27 C28 C29 C30 0.0(9) C28 C29 C30 C31 -1.5(10) C29 C30 C31 C32 2.2(10) C28 C27 C32 C31 -0.3(8) P2 C27 C32 C31 -179.7(5) C30 C31 C32 C27 -1.3(9) C39 P2 C33 C38 112.2(6) C27 P2 C33 C38 -0.7(6) B6 P2 C33 C38 -123.5(5) C39 P2 C33 C34 -66.7(5) C27 P2 C33 C34 -179.6(5) B6 P2 C33 C34 57.6(6) C38 C33 C34 C35 1.3(9) P2 C33 C34 C35 -179.8(5) C33 C34 C35 C36 0.6(10) C34 C35 C36 C37 -1.5(10) C35 C36 C37 C38 0.6(11) C34 C33 C38 C37 -2.2(10) P2 C33 C38 C37 179.0(6) C36 C37 C38 C33 1.2(11) C33 P2 C39 C44 176.3(5) C27 P2 C39 C44 -71.2(5) B6 P2 C39 C44 51.0(5) C33 P2 C39 C40 -6.9(6) C27 P2 C39 C40 105.6(5) B6 P2 C39 C40 -132.2(5) C44 C39 C40 C41 -1.5(9) P2 C39 C40 C41 -178.3(5) C39 C40 C41 C42 1.8(10) C40 C41 C42 C43 -1.2(10) C41 C42 C43 C44 0.4(10) C42 C43 C44 C39 -0.1(10) C40 C39 C44 C43 0.6(9) P2 C39 C44 C43 177.5(5) C8 C7 B2 B3 -39.6(4) B11 C7 B2 B3 -144.3(5) C8 C7 B2 B6 64.8(6) B11 C7 B2 B6 -39.9(5) B3 C7 B2 B6 104.4(5) C8 C7 B2 B1 1.5(5) B11 C7 B2 B1 -103.2(5) B3 C7 B2 B1 41.1(4) C8 C7 B2 B11 104.7(5) B3 C7 B2 B11 144.3(5) B3 B1 B2 C7 -41.2(4) B4 B1 B2 C7 -2.3(5) B6 B1 B2 C7 96.4(4) B5 B1 B2 C7 60.5(5) B4 B1 B2 B3 38.8(4) B6 B1 B2 B3 137.5(5) B5 B1 B2 B3 101.7(5) B3 B1 B2 B6 -137.5(5) B4 B1 B2 B6 -98.7(4) B5 B1 B2 B6 -35.8(4) B3 B1 B2 B11 -98.6(5) B4 B1 B2 B11 -59.8(5) B6 B1 B2 B11 38.9(4) B5 B1 B2 B11 3.1(6) B11 C7 B3 C8 -102.0(6) B2 C7 B3 C8 -139.0(5) C8 C7 B3 B1 97.1(5) B11 C7 B3 B1 -4.9(7) B2 C7 B3 B1 -41.9(4) C8 C7 B3 B2 139.0(5) B11 C7 B3 B2 37.0(5) C8 C7 B3 B4 35.2(4) B11 C7 B3 B4 -66.8(6) B2 C7 B3 B4 -103.8(5) B9 C8 B3 C7 101.9(6) B4 C8 B3 C7 139.2(4) C7 C8 B3 B1 -97.5(5) B9 C8 B3 B1 4.5(7) B4 C8 B3 B1 41.7(5) C7 C8 B3 B2 -34.9(5) B9 C8 B3 B2 67.0(7) B4 C8 B3 B2 104.2(5) C7 C8 B3 B4 -139.2(4) B9 C8 B3 B4 -37.2(5) B4 B1 B3 C7 -96.0(5) B2 B1 B3 C7 40.9(4) B6 B1 B3 C7 3.8(6) B5 B1 B3 C7 -58.1(6) B4 B1 B3 C8 -41.5(5) B2 B1 B3 C8 95.4(5) B6 B1 B3 C8 58.4(6) B5 B1 B3 C8 -3.6(7) B4 B1 B3 B2 -136.9(5) B6 B1 B3 B2 -37.1(4) B5 B1 B3 B2 -99.0(5) B2 B1 B3 B4 136.9(5) B6 B1 B3 B4 99.9(5) B5 B1 B3 B4 37.9(5) B6 B2 B3 C7 -93.5(5) B1 B2 B3 C7 -132.2(5) B11 B2 B3 C7 -29.9(4) C7 B2 B3 C8 32.2(5) B6 B2 B3 C8 -61.3(7) B1 B2 B3 C8 -100.0(5) B11 B2 B3 C8 2.3(7) C7 B2 B3 B1 132.2(5) B6 B2 B3 B1 38.7(5) B11 B2 B3 B1 102.3(5) C7 B2 B3 B4 93.7(5) B6 B2 B3 B4 0.2(7) B1 B2 B3 B4 -38.5(5) B11 B2 B3 B4 63.8(7) C7 C8 B4 B1 -1.4(5) B9 C8 B4 B1 101.6(4) B3 C8 B4 B1 -40.9(4) C7 C8 B4 B9 -103.0(5) B3 C8 B4 B9 -142.5(5) C7 C8 B4 B3 39.4(4) B9 C8 B4 B3 142.5(5) C7 C8 B4 B5 -64.8(5) B9 C8 B4 B5 38.2(4) B3 C8 B4 B5 -104.2(4) B3 B1 B4 C8 40.5(4) B2 B1 B4 C8 2.3(5) B6 B1 B4 C8 -59.5(5) B5 B1 B4 C8 -97.0(5) B3 B1 B4 B9 96.7(6) B2 B1 B4 B9 58.4(5) B6 B1 B4 B9 -3.4(7) B5 B1 B4 B9 -40.8(5) B2 B1 B4 B3 -38.3(4) B6 B1 B4 B3 -100.1(6) B5 B1 B4 B3 -137.5(6) B3 B1 B4 B5 137.5(6) B2 B1 B4 B5 99.3(5) B6 B1 B4 B5 37.5(5) C7 B3 B4 C8 -32.1(4) B1 B3 B4 C8 -131.9(5) B2 B3 B4 C8 -93.1(5) C7 B3 B4 B1 99.8(5) C8 B3 B4 B1 131.9(5) B2 B3 B4 B1 38.9(5) C7 B3 B4 B9 -1.5(5) C8 B3 B4 B9 30.7(4) B1 B3 B4 B9 -101.2(5) B2 B3 B4 B9 -62.4(6) C7 B3 B4 B5 61.0(6) C8 B3 B4 B5 93.1(5) B1 B3 B4 B5 -38.8(5) B2 B3 B4 B5 0.1(7) C8 B4 B5 B9 -35.5(4) B1 B4 B5 B9 -133.6(6) B3 B4 B5 B9 -96.0(6) C8 B4 B5 B6 60.2(5) B1 B4 B5 B6 -37.9(5) B9 B4 B5 B6 95.7(5) B3 B4 B5 B6 -0.3(7) C8 B4 B5 B10 -2.4(5) B1 B4 B5 B10 -100.5(5) B9 B4 B5 B10 33.1(4) B3 B4 B5 B10 -62.9(6) C8 B4 B5 B1 98.1(5) B9 B4 B5 B1 133.6(6) B3 B4 B5 B1 37.6(5) C8 B4 B5 I1 -151.5(4) B1 B4 B5 I1 110.5(5) B9 B4 B5 I1 -115.9(5) B3 B4 B5 I1 148.0(5) B3 B1 B5 B9 1.8(7) B4 B1 B5 B9 40.2(5) B2 B1 B5 B9 -61.1(5) B6 B1 B5 B9 -96.9(5) B3 B1 B5 B6 98.6(6) B4 B1 B5 B6 137.0(6) B2 B1 B5 B6 35.8(4) B3 B1 B5 B4 -38.4(5) B2 B1 B5 B4 -101.2(5) B6 B1 B5 B4 -137.0(6) B3 B1 B5 B10 62.2(6) B4 B1 B5 B10 100.6(5) B2 B1 B5 B10 -0.6(6) B6 B1 B5 B10 -36.4(4) B3 B1 B5 I1 -145.0(5) B4 B1 B5 I1 -106.6(5) B2 B1 B5 I1 152.2(4) B6 B1 B5 I1 116.4(5) C7 B2 B6 B5 -62.1(6) B3 B2 B6 B5 -0.4(7) B1 B2 B6 B5 37.4(5) B11 B2 B6 B5 -99.4(5) C7 B2 B6 B10 3.0(6) B3 B2 B6 B10 64.7(7) B1 B2 B6 B10 102.5(5) B11 B2 B6 B10 -34.3(5) C7 B2 B6 B11 37.3(4) B3 B2 B6 B11 99.0(5) B1 B2 B6 B11 136.8(5) C7 B2 B6 B1 -99.5(5) B3 B2 B6 B1 -37.8(5) B11 B2 B6 B1 -136.8(5) C7 B2 B6 P2 150.9(5) B3 B2 B6 P2 -147.5(5) B1 B2 B6 P2 -109.6(5) B11 B2 B6 P2 113.6(5) B9 B5 B6 B2 62.3(6) B4 B5 B6 B2 0.5(7) B10 B5 B6 B2 102.4(5) B1 B5 B6 B2 -36.7(5) I1 B5 B6 B2 -144.8(4) B9 B5 B6 B10 -40.1(4) B4 B5 B6 B10 -101.9(5) B1 B5 B6 B10 -139.1(5) I1 B5 B6 B10 112.8(5) B9 B5 B6 B11 -2.9(5) B4 B5 B6 B11 -64.8(5) B10 B5 B6 B11 37.1(4) B1 B5 B6 B11 -102.0(5) I1 B5 B6 B11 149.9(4) B9 B5 B6 B1 99.0(5) B4 B5 B6 B1 37.2(5) B10 B5 B6 B1 139.1(5) I1 B5 B6 B1 -108.1(5) B9 B5 B6 P2 -153.0(4) B4 B5 B6 P2 145.1(4) B10 B5 B6 P2 -113.0(5) B1 B5 B6 P2 107.9(5) I1 B5 B6 P2 -0.2(7) B3 B1 B6 B2 37.4(4) B4 B1 B6 B2 101.2(6) B5 B1 B6 B2 139.1(5) B3 B1 B6 B5 -101.6(5) B4 B1 B6 B5 -37.9(5) B2 B1 B6 B5 -139.1(5) B3 B1 B6 B10 -64.0(6) B4 B1 B6 B10 -0.3(7) B2 B1 B6 B10 -101.4(6) B5 B1 B6 B10 37.6(5) B3 B1 B6 B11 -2.0(6) B4 B1 B6 B11 61.8(6) B2 B1 B6 B11 -39.4(4) B5 B1 B6 B11 99.6(5) B3 B1 B6 P2 144.0(4) B4 B1 B6 P2 -152.2(5) B2 B1 B6 P2 106.6(5) B5 B1 B6 P2 -114.4(5) C7 C8 B9 B10 0.5(7) B3 C8 B9 B10 -69.1(7) B4 C8 B9 B10 -105.5(5) C7 C8 B9 B4 106.1(6) B3 C8 B9 B4 36.4(5) C7 C8 B9 B5 66.2(7) B3 C8 B9 B5 -3.4(7) B4 C8 B9 B5 -39.8(5) C7 C8 B9 P1 -142.2(5) B3 C8 B9 P1 148.2(5) B4 C8 B9 P1 111.8(5) B1 B4 B9 C8 -93.8(5) B3 B4 B9 C8 -32.4(4) B5 B4 B9 C8 -135.6(5) C8 B4 B9 B10 99.9(6) B1 B4 B9 B10 6.1(7) B3 B4 B9 B10 67.5(6) B5 B4 B9 B10 -35.7(5) C8 B4 B9 B5 135.6(5) B1 B4 B9 B5 41.8(5) B3 B4 B9 B5 103.2(5) C8 B4 B9 P1 -103.4(5) B1 B4 B9 P1 162.8(5) B3 B4 B9 P1 -135.8(5) B5 B4 B9 P1 121.0(6) B6 B5 B9 C8 -61.0(6) B4 B5 B9 C8 40.4(5) B10 B5 B9 C8 -101.8(6) B1 B5 B9 C8 0.9(7) I1 B5 B9 C8 145.8(4) B6 B5 B9 B10 40.9(4) B4 B5 B9 B10 142.2(5) B1 B5 B9 B10 102.7(5) I1 B5 B9 B10 -112.4(5) B6 B5 B9 B4 -101.4(4) B10 B5 B9 B4 -142.2(5) B1 B5 B9 B4 -39.5(5) I1 B5 B9 B4 105.4(5) B6 B5 B9 P1 153.1(4) B4 B5 B9 P1 -105.6(6) B10 B5 B9 P1 112.2(5) B1 B5 B9 P1 -145.1(5) I1 B5 B9 P1 -0.2(7) C8 B9 B10 B11 -3.0(6) B4 B9 B10 B11 -69.1(6) B5 B9 B10 B11 -104.2(5) P1 B9 B10 B11 135.4(5) C8 B9 B10 B6 60.0(7) B4 B9 B10 B6 -6.1(7) B5 B9 B10 B6 -41.1(4) P1 B9 B10 B6 -161.6(5) C8 B9 B10 B5 101.2(5) B4 B9 B10 B5 35.1(5) P1 B9 B10 B5 -120.4(6) B2 B6 B10 B9 -60.1(6) B5 B6 B10 B9 41.5(5) B11 B6 B10 B9 -95.7(5) B1 B6 B10 B9 3.8(7) P2 B6 B10 B9 154.4(5) B2 B6 B10 B11 35.7(5) B5 B6 B10 B11 137.2(4) B1 B6 B10 B11 99.5(5) P2 B6 B10 B11 -109.8(6) B2 B6 B10 B5 -101.5(5) B11 B6 B10 B5 -137.2(4) B1 B6 B10 B5 -37.7(5) P2 B6 B10 B5 113.0(6) B6 B5 B10 B9 -132.2(4) B4 B5 B10 B9 -33.8(4) B1 B5 B10 B9 -95.7(4) I1 B5 B10 B9 112.9(5) B9 B5 B10 B11 93.4(5) B6 B5 B10 B11 -38.8(4) B4 B5 B10 B11 59.6(6) B1 B5 B10 B11 -2.2(6) I1 B5 B10 B11 -153.7(4) B9 B5 B10 B6 132.2(4) B4 B5 B10 B6 98.4(5) B1 B5 B10 B6 36.6(4) I1 B5 B10 B6 -114.9(5) C8 C7 B11 B10 -4.5(7) B2 C7 B11 B10 101.7(6) B3 C7 B11 B10 66.3(6) C8 C7 B11 B6 -67.2(6) B2 C7 B11 B6 38.9(4) B3 C7 B11 B6 3.6(6) C8 C7 B11 B2 -106.1(7) B3 C7 B11 B2 -35.3(5) B9 B10 B11 C7 4.3(6) B6 B10 B11 C7 -95.7(5) B5 B10 B11 C7 -57.7(6) B9 B10 B11 B6 100.0(5) B5 B10 B11 B6 38.0(4) B9 B10 B11 B2 66.2(5) B6 B10 B11 B2 -33.9(4) B5 B10 B11 B2 4.1(6) B2 B6 B11 C7 -39.3(4) B5 B6 B11 C7 63.7(5) B10 B6 B11 C7 102.1(5) B1 B6 B11 C7 -0.8(5) P2 B6 B11 C7 -145.7(4) B2 B6 B11 B10 -141.4(5) B5 B6 B11 B10 -38.4(4) B1 B6 B11 B10 -102.9(5) P2 B6 B11 B10 112.2(4) B5 B6 B11 B2 103.0(4) B10 B6 B11 B2 141.4(5) B1 B6 B11 B2 38.5(4) P2 B6 B11 B2 -106.4(4) B3 B2 B11 C7 31.6(5) B6 B2 B11 C7 133.8(5) B1 B2 B11 C7 94.3(5) C7 B2 B11 B10 -98.9(5) B3 B2 B11 B10 -67.3(6) B6 B2 B11 B10 34.9(4) B1 B2 B11 B10 -4.6(6) C7 B2 B11 B6 -133.8(5) B3 B2 B11 B6 -102.1(5) B1 B2 B11 B6 -39.4(4)