#------------------------------------------------------------------------------ #$Date: 2015-10-09 15:57:52 +0300 (Fri, 09 Oct 2015) $ #$Revision: 162062 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/48/7054804.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_7054804 loop_ _publ_author_name 'Klementyeva, Svetlana V.' 'Arleth, Nicholas' 'Meyer, Karsten' 'Konchenko, Sergey N.' 'Roesky, Peter W.' _publ_section_title ; Dithionite and sulfinate complexes from the reaction of SO2with decamethylsamarocene ; _journal_issue 10 _journal_name_full 'New J. Chem.' _journal_page_first 7589 _journal_paper_doi 10.1039/C5NJ00318K _journal_volume 39 _journal_year 2015 _chemical_formula_moiety 'C60 H90 O4 S2 Sm2' _chemical_formula_sum 'C60 H90 O4 S2 Sm2' _chemical_formula_weight 1240.13 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2015-01-13 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987) ; _audit_update_record ; 2015-02-05 deposited with the CCDC. 2015-03-31 downloaded from the CCDC. ; _cell_angle_alpha 71.518(4) _cell_angle_beta 69.935(4) _cell_angle_gamma 87.015(4) _cell_formula_units_Z 1 _cell_length_a 10.5471(5) _cell_length_b 11.2905(6) _cell_length_c 13.1499(6) _cell_measurement_temperature 100(2) _cell_volume 1392.18(13) _computing_cell_refinement 'STOE X-AREA, PLATON (A.L.Spek, 2005)' _computing_data_collection 'STOE X-AREA' _computing_data_reduction 'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'Dectris 100K Pilatus' _diffrn_detector_area_resol_mean 5.81 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'STOE STADI VARI' _diffrn_measurement_method 'area detector' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_unetI/netI 0.0345 _diffrn_reflns_laue_measured_fraction_full 0.995 _diffrn_reflns_laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 11703 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 26.075 _diffrn_reflns_theta_min 1.739 _diffrn_source 'Mo LFF Sealed Tube' _diffrn_source_type 'Xenocs Genix3D Microfocus' _exptl_absorpt_coefficient_mu 2.21 _exptl_absorpt_correction_T_max 0.7539 _exptl_absorpt_correction_T_min 0.5335 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'STOE X-Red, X-Shape & LANA' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.479 _exptl_crystal_description prism _exptl_crystal_F_000 638 _exptl_crystal_size_max 0.217 _exptl_crystal_size_mid 0.204 _exptl_crystal_size_min 0.197 _refine_diff_density_max 2.153 _refine_diff_density_min -0.685 _refine_diff_density_rms 0.103 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 322 _refine_ls_number_reflns 5444 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.986 _refine_ls_R_factor_all 0.0278 _refine_ls_R_factor_gt 0.0242 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0571 _refine_ls_wR_factor_ref 0.0579 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4915 _reflns_number_total 5444 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c5nj00318k2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7054804--7054807.cif.' _cod_database_code 7054804 _shelxl_version_number 2014-3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.5 times of: All C(H,H,H) groups 2.a Idealised Me refined as rotating group: C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A, H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B, H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C) ; _shelx_res_file ; TITL ANALOG SK13-45B SM CELL 0.71073 10.5471 11.2905 13.1499 71.518 69.935 87.015 ZERR 1 0.0005 0.0006 0.0006 0.004 0.004 0.004 LATT 1 SFAC C H O S Sm UNIT 60 90 4 2 2 L.S. 10 PLAN 10 TEMP -173.15 MORE -1 BOND $H CONF fmap 2 53 acta 52 REM REM REM WGHT 0.037800 FVAR 0.50993 SM1 5 0.612127 0.625243 0.254335 11.00000 0.01524 0.01770 = 0.01259 -0.00676 -0.00640 0.00329 S1 4 0.353808 0.654258 0.514412 11.00000 0.01489 0.01904 = 0.01536 -0.00770 -0.00696 0.00377 O1 3 0.410534 0.621105 0.403794 11.00000 0.01650 0.02416 = 0.01717 -0.00930 -0.00644 0.00636 O2 3 0.316249 0.531427 0.613108 11.00000 0.02024 0.02118 = 0.01751 -0.00676 -0.00830 0.00526 C1 1 0.609820 0.621459 0.046278 11.00000 0.02042 0.02526 = 0.01360 -0.00882 -0.00743 0.00269 C2 1 0.471671 0.607133 0.116811 11.00000 0.02200 0.02592 = 0.01747 -0.01218 -0.01028 0.00333 C3 1 0.449081 0.488267 0.201851 11.00000 0.02043 0.02488 = 0.01745 -0.01167 -0.00830 0.00105 C4 1 0.572943 0.429703 0.185214 11.00000 0.02352 0.02282 = 0.01845 -0.01126 -0.01036 0.00227 C5 1 0.672858 0.512218 0.088493 11.00000 0.02084 0.02524 = 0.01945 -0.01331 -0.00912 0.00509 C6 1 0.664948 0.721619 -0.068575 11.00000 0.03044 0.02921 = 0.01686 -0.00711 -0.00935 0.00237 AFIX 137 H6A 2 0.646800 0.804185 -0.059045 11.00000 -1.50000 H6B 2 0.621065 0.709877 -0.119710 11.00000 -1.50000 H6C 2 0.762751 0.715786 -0.101497 11.00000 -1.50000 AFIX 0 C7 1 0.366436 0.693613 0.089833 11.00000 0.02663 0.03373 = 0.02390 -0.01377 -0.01474 0.01066 AFIX 137 H7A 2 0.281857 0.672073 0.155416 11.00000 -1.50000 H7B 2 0.350972 0.685159 0.023033 11.00000 -1.50000 H7C 2 0.397707 0.780121 0.073420 11.00000 -1.50000 AFIX 0 C8 1 0.312451 0.432107 0.286127 11.00000 0.02080 0.03418 = 0.02053 -0.01039 -0.00730 -0.00245 AFIX 137 H8A 2 0.316756 0.341568 0.318377 11.00000 -1.50000 H8B 2 0.245860 0.448556 0.247322 11.00000 -1.50000 H8C 2 0.285682 0.469593 0.347611 11.00000 -1.50000 AFIX 0 C9 1 0.591817 0.296602 0.247970 11.00000 0.03222 0.02352 = 0.02431 -0.00952 -0.01469 0.00299 AFIX 137 H9A 2 0.684592 0.289826 0.248555 11.00000 -1.50000 H9B 2 0.575028 0.240800 0.209449 11.00000 -1.50000 H9C 2 0.528095 0.272688 0.326686 11.00000 -1.50000 AFIX 0 C10 1 0.815294 0.482993 0.032417 11.00000 0.02274 0.03206 = 0.02167 -0.01313 -0.00660 0.00826 AFIX 137 H10A 2 0.878399 0.535150 0.042650 11.00000 -1.50000 H10B 2 0.833281 0.500242 -0.049320 11.00000 -1.50000 H10C 2 0.827218 0.394501 0.067301 11.00000 -1.50000 AFIX 0 C11 1 0.815259 0.813738 0.115944 11.00000 0.02032 0.02261 = 0.02050 -0.00603 -0.00599 -0.00227 C12 1 0.849220 0.748371 0.213255 11.00000 0.01799 0.02147 = 0.02420 -0.00855 -0.00831 0.00011 C13 1 0.754713 0.772851 0.309005 11.00000 0.02290 0.01697 = 0.02216 -0.00856 -0.01107 0.00101 C14 1 0.662239 0.854490 0.271319 11.00000 0.01916 0.01626 = 0.02463 -0.00889 -0.00847 0.00160 C15 1 0.697442 0.878250 0.152188 11.00000 0.02396 0.01835 = 0.02181 -0.00429 -0.01006 -0.00228 C16 1 0.907852 0.832537 -0.004933 11.00000 0.02970 0.03556 = 0.02128 -0.00732 -0.00477 -0.00497 AFIX 137 H16A 2 0.929492 0.750927 -0.015766 11.00000 -1.50000 H16B 2 0.991407 0.879367 -0.019632 11.00000 -1.50000 H16C 2 0.862911 0.879549 -0.058060 11.00000 -1.50000 AFIX 0 C17 1 0.978695 0.682698 0.208895 11.00000 0.02207 0.02763 = 0.03738 -0.01339 -0.01254 0.00384 AFIX 137 H17A 2 0.972756 0.631703 0.286322 11.00000 -1.50000 H17B 2 1.055116 0.745069 0.176522 11.00000 -1.50000 H17C 2 0.992140 0.628753 0.161013 11.00000 -1.50000 AFIX 0 C18 1 0.755125 0.724129 0.429272 11.00000 0.03380 0.02524 = 0.02473 -0.01066 -0.01545 0.00304 AFIX 137 H18A 2 0.668941 0.739479 0.481653 11.00000 -1.50000 H18B 2 0.829459 0.767107 0.435098 11.00000 -1.50000 H18C 2 0.767244 0.634018 0.449523 11.00000 -1.50000 AFIX 0 C19 1 0.561052 0.925062 0.338824 11.00000 0.02427 0.02121 = 0.03136 -0.01274 -0.00829 0.00264 AFIX 137 H19A 2 0.481199 0.935613 0.315557 11.00000 -1.50000 H19B 2 0.601965 1.007429 0.324340 11.00000 -1.50000 H19C 2 0.534200 0.878032 0.420469 11.00000 -1.50000 AFIX 0 C20 1 0.635606 0.973396 0.076563 11.00000 0.03548 0.02828 = 0.02759 -0.00385 -0.01695 0.00700 AFIX 137 H20A 2 0.690534 0.986667 -0.003660 11.00000 -1.50000 H20B 2 0.632316 1.052564 0.092954 11.00000 -1.50000 H20C 2 0.543684 0.942941 0.091129 11.00000 -1.50000 AFIX 0 C21 1 0.183711 0.714030 0.511669 11.00000 0.01610 0.02096 = 0.01917 -0.00872 -0.00829 0.00464 C22 1 0.216152 0.837526 0.416961 11.00000 0.01503 0.02223 = 0.01900 -0.00744 -0.00861 0.00534 C23 1 0.192578 0.930502 0.463364 11.00000 0.01563 0.02239 = 0.01947 -0.00803 -0.00742 0.00488 C24 1 0.136394 0.876497 0.589501 11.00000 0.01512 0.02672 = 0.01870 -0.01079 -0.00679 0.00499 C25 1 0.125822 0.750678 0.618754 11.00000 0.01374 0.02468 = 0.01789 -0.00923 -0.00629 0.00489 C26 1 0.099793 0.616509 0.500560 11.00000 0.02025 0.02472 = 0.02938 -0.01366 -0.01308 0.00544 AFIX 137 H26A 2 0.144384 0.602374 0.426993 11.00000 -1.50000 H26B 2 0.009750 0.646304 0.504819 11.00000 -1.50000 H26C 2 0.091127 0.537958 0.562704 11.00000 -1.50000 AFIX 0 C27 1 0.259566 0.849413 0.293008 11.00000 0.02770 0.02861 = 0.01911 -0.01068 -0.01234 0.00835 AFIX 137 H27A 2 0.341986 0.804991 0.272217 11.00000 -1.50000 H27B 2 0.277523 0.938032 0.246985 11.00000 -1.50000 H27C 2 0.187618 0.813000 0.278659 11.00000 -1.50000 AFIX 0 C28 1 0.217002 1.068382 0.403225 11.00000 0.02848 0.02216 = 0.02442 -0.00773 -0.00816 0.00375 AFIX 137 H28A 2 0.288079 1.101105 0.421215 11.00000 -1.50000 H28B 2 0.133450 1.109816 0.428469 11.00000 -1.50000 H28C 2 0.245481 1.084576 0.320584 11.00000 -1.50000 AFIX 0 C29 1 0.092288 0.954954 0.666583 11.00000 0.02592 0.02691 = 0.02354 -0.01339 -0.00544 0.00415 AFIX 137 H29A 2 0.051106 0.900727 0.745739 11.00000 -1.50000 H29B 2 0.025982 1.012083 0.644811 11.00000 -1.50000 H29C 2 0.170840 1.003526 0.659769 11.00000 -1.50000 AFIX 0 C30 1 0.059057 0.658395 0.734114 11.00000 0.02134 0.02802 = 0.02019 -0.00713 -0.00486 0.00251 AFIX 137 H30A 2 -0.022199 0.618763 0.735382 11.00000 -1.50000 H30B 2 0.033739 0.701481 0.791596 11.00000 -1.50000 H30C 2 0.121759 0.594299 0.751173 11.00000 -1.50000 AFIX 0 HKLF 4 REM ANALOG SK13-45B SM REM R1 = 0.0242 for 4915 Fo > 4sig(Fo) and 0.0278 for all 5444 data REM 322 parameters refined using 0 restraints END WGHT 0.0378 0.0000 REM Highest difference peak 2.153, deepest hole -0.685, 1-sigma level 0.103 Q1 1 0.5845 0.5460 0.2759 11.00000 0.05 2.15 Q2 1 0.6448 0.7000 0.2364 11.00000 0.05 1.60 Q3 1 0.5620 0.6720 0.2166 11.00000 0.05 0.91 Q4 1 0.6731 0.5862 0.2861 11.00000 0.05 0.80 Q5 1 0.3928 0.7173 0.4983 11.00000 0.05 0.65 Q6 1 0.6749 0.6189 0.1975 11.00000 0.05 0.61 Q7 1 0.5702 0.6282 0.3204 11.00000 0.05 0.49 Q8 1 0.1534 0.8215 0.6031 11.00000 0.05 0.45 Q9 1 0.2216 0.9877 0.4445 11.00000 0.05 0.44 Q10 1 0.7046 0.8134 0.2972 11.00000 0.05 0.44 ; _shelx_res_checksum 67416 _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 Sm1 Sm 0.61213(2) 0.62524(2) 0.25434(2) 0.01434(5) Uani 1 1 d . S1 S 0.35381(6) 0.65426(6) 0.51441(5) 0.01550(13) Uani 1 1 d . O1 O 0.41053(18) 0.62111(18) 0.40379(16) 0.0186(4) Uani 1 1 d . O2 O 0.31625(19) 0.53143(18) 0.61311(16) 0.0192(4) Uani 1 1 d . C1 C 0.6098(3) 0.6215(3) 0.0463(2) 0.0187(5) Uani 1 1 d . C2 C 0.4717(3) 0.6071(3) 0.1168(2) 0.0196(5) Uani 1 1 d . C3 C 0.4491(3) 0.4883(3) 0.2019(2) 0.0192(5) Uani 1 1 d . C4 C 0.5729(3) 0.4297(3) 0.1852(2) 0.0196(5) Uani 1 1 d . C5 C 0.6729(3) 0.5122(3) 0.0885(2) 0.0198(5) Uani 1 1 d . C6 C 0.6649(3) 0.7216(3) -0.0686(2) 0.0253(6) Uani 1 1 d . H6A H 0.6468 0.8042 -0.0590 0.038 Uiso 1 1 calc GR H6B H 0.6211 0.7099 -0.1197 0.038 Uiso 1 1 calc GR H6C H 0.7628 0.7158 -0.1015 0.038 Uiso 1 1 calc GR C7 C 0.3664(3) 0.6936(3) 0.0898(3) 0.0256(6) Uani 1 1 d . H7A H 0.2819 0.6721 0.1554 0.038 Uiso 1 1 calc GR H7B H 0.3510 0.6852 0.0230 0.038 Uiso 1 1 calc GR H7C H 0.3977 0.7801 0.0734 0.038 Uiso 1 1 calc GR C8 C 0.3125(3) 0.4321(3) 0.2861(3) 0.0245(6) Uani 1 1 d . H8A H 0.3168 0.3416 0.3184 0.037 Uiso 1 1 calc GR H8B H 0.2459 0.4486 0.2473 0.037 Uiso 1 1 calc GR H8C H 0.2857 0.4696 0.3476 0.037 Uiso 1 1 calc GR C9 C 0.5918(3) 0.2966(3) 0.2480(3) 0.0249(6) Uani 1 1 d . H9A H 0.6846 0.2898 0.2486 0.037 Uiso 1 1 calc GR H9B H 0.5750 0.2408 0.2094 0.037 Uiso 1 1 calc GR H9C H 0.5281 0.2727 0.3267 0.037 Uiso 1 1 calc GR C10 C 0.8153(3) 0.4830(3) 0.0324(3) 0.0249(6) Uani 1 1 d . H10A H 0.8784 0.5352 0.0426 0.037 Uiso 1 1 calc GR H10B H 0.8333 0.5002 -0.0493 0.037 Uiso 1 1 calc GR H10C H 0.8272 0.3945 0.0673 0.037 Uiso 1 1 calc GR C11 C 0.8153(3) 0.8137(3) 0.1159(2) 0.0215(6) Uani 1 1 d . C12 C 0.8492(3) 0.7484(3) 0.2133(2) 0.0206(6) Uani 1 1 d . C13 C 0.7547(3) 0.7729(2) 0.3090(2) 0.0192(5) Uani 1 1 d . C14 C 0.6622(3) 0.8545(2) 0.2713(2) 0.0192(5) Uani 1 1 d . C15 C 0.6974(3) 0.8782(3) 0.1522(2) 0.0212(6) Uani 1 1 d . C16 C 0.9079(3) 0.8325(3) -0.0049(3) 0.0301(7) Uani 1 1 d . H16A H 0.9295 0.7509 -0.0158 0.045 Uiso 1 1 calc GR H16B H 0.9914 0.8794 -0.0196 0.045 Uiso 1 1 calc GR H16C H 0.8629 0.8795 -0.0581 0.045 Uiso 1 1 calc GR C17 C 0.9787(3) 0.6827(3) 0.2089(3) 0.0277(6) Uani 1 1 d . H17A H 0.9728 0.6317 0.2863 0.042 Uiso 1 1 calc GR H17B H 1.0551 0.7451 0.1765 0.042 Uiso 1 1 calc GR H17C H 0.9921 0.6288 0.1610 0.042 Uiso 1 1 calc GR C18 C 0.7551(3) 0.7241(3) 0.4293(3) 0.0258(6) Uani 1 1 d . H18A H 0.6689 0.7395 0.4817 0.039 Uiso 1 1 calc GR H18B H 0.8295 0.7671 0.4351 0.039 Uiso 1 1 calc GR H18C H 0.7672 0.6340 0.4495 0.039 Uiso 1 1 calc GR C19 C 0.5611(3) 0.9251(3) 0.3388(3) 0.0249(6) Uani 1 1 d . H19A H 0.4812 0.9356 0.3156 0.037 Uiso 1 1 calc GR H19B H 0.6020 1.0074 0.3243 0.037 Uiso 1 1 calc GR H19C H 0.5342 0.8780 0.4205 0.037 Uiso 1 1 calc GR C20 C 0.6356(3) 0.9734(3) 0.0766(3) 0.0303(7) Uani 1 1 d . H20A H 0.6905 0.9867 -0.0037 0.045 Uiso 1 1 calc GR H20B H 0.6323 1.0526 0.0930 0.045 Uiso 1 1 calc GR H20C H 0.5437 0.9429 0.0911 0.045 Uiso 1 1 calc GR C21 C 0.1837(3) 0.7140(3) 0.5117(2) 0.0177(5) Uani 1 1 d . C22 C 0.2162(3) 0.8375(3) 0.4170(2) 0.0179(5) Uani 1 1 d . C23 C 0.1926(3) 0.9305(3) 0.4634(2) 0.0186(5) Uani 1 1 d . C24 C 0.1364(3) 0.8765(3) 0.5895(2) 0.0192(5) Uani 1 1 d . C25 C 0.1258(3) 0.7507(3) 0.6188(2) 0.0181(5) Uani 1 1 d . C26 C 0.0998(3) 0.6165(3) 0.5006(3) 0.0224(6) Uani 1 1 d . H26A H 0.1444 0.6024 0.4270 0.034 Uiso 1 1 calc GR H26B H 0.0097 0.6463 0.5048 0.034 Uiso 1 1 calc GR H26C H 0.0911 0.5380 0.5627 0.034 Uiso 1 1 calc GR C27 C 0.2596(3) 0.8494(3) 0.2930(2) 0.0235(6) Uani 1 1 d . H27A H 0.3420 0.8050 0.2722 0.035 Uiso 1 1 calc GR H27B H 0.2775 0.9380 0.2470 0.035 Uiso 1 1 calc GR H27C H 0.1876 0.8130 0.2787 0.035 Uiso 1 1 calc GR C28 C 0.2170(3) 1.0684(3) 0.4032(3) 0.0253(6) Uani 1 1 d . H28A H 0.2881 1.1011 0.4212 0.038 Uiso 1 1 calc GR H28B H 0.1334 1.1098 0.4285 0.038 Uiso 1 1 calc GR H28C H 0.2455 1.0846 0.3206 0.038 Uiso 1 1 calc GR C29 C 0.0923(3) 0.9550(3) 0.6666(3) 0.0251(6) Uani 1 1 d . H29A H 0.0511 0.9007 0.7457 0.038 Uiso 1 1 calc GR H29B H 0.0260 1.0121 0.6448 0.038 Uiso 1 1 calc GR H29C H 0.1708 1.0035 0.6598 0.038 Uiso 1 1 calc GR C30 C 0.0591(3) 0.6584(3) 0.7341(2) 0.0240(6) Uani 1 1 d . H30A H -0.0222 0.6188 0.7354 0.036 Uiso 1 1 calc GR H30B H 0.0337 0.7015 0.7916 0.036 Uiso 1 1 calc GR H30C H 0.1218 0.5943 0.7512 0.036 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 Sm1 0.01524(7) 0.01770(8) 0.01259(7) -0.00676(5) -0.00640(5) 0.00329(5) S1 0.0149(3) 0.0190(3) 0.0154(3) -0.0077(2) -0.0070(2) 0.0038(2) O1 0.0165(9) 0.0242(10) 0.0172(9) -0.0093(8) -0.0064(8) 0.0064(7) O2 0.0202(9) 0.0212(10) 0.0175(9) -0.0068(8) -0.0083(8) 0.0053(7) C1 0.0204(13) 0.0253(14) 0.0136(12) -0.0088(11) -0.0074(11) 0.0027(11) C2 0.0220(13) 0.0259(14) 0.0175(13) -0.0122(11) -0.0103(11) 0.0033(11) C3 0.0204(13) 0.0249(14) 0.0175(13) -0.0117(11) -0.0083(11) 0.0010(11) C4 0.0235(13) 0.0228(14) 0.0185(13) -0.0113(11) -0.0104(11) 0.0023(11) C5 0.0208(13) 0.0252(14) 0.0195(13) -0.0133(11) -0.0091(11) 0.0051(11) C6 0.0304(15) 0.0292(15) 0.0169(14) -0.0071(12) -0.0093(12) 0.0024(12) C7 0.0266(14) 0.0337(16) 0.0239(15) -0.0138(12) -0.0147(12) 0.0107(12) C8 0.0208(13) 0.0342(16) 0.0205(14) -0.0104(12) -0.0073(11) -0.0024(12) C9 0.0322(15) 0.0235(14) 0.0243(15) -0.0095(12) -0.0147(13) 0.0030(12) C10 0.0227(14) 0.0321(16) 0.0217(14) -0.0131(12) -0.0066(12) 0.0083(12) C11 0.0203(13) 0.0226(14) 0.0205(14) -0.0060(11) -0.0060(11) -0.0023(11) C12 0.0180(12) 0.0215(13) 0.0242(14) -0.0086(11) -0.0083(11) 0.0001(10) C13 0.0229(13) 0.0170(12) 0.0222(14) -0.0086(11) -0.0111(11) 0.0010(10) C14 0.0192(12) 0.0163(12) 0.0246(14) -0.0089(11) -0.0085(11) 0.0016(10) C15 0.0240(13) 0.0183(13) 0.0218(14) -0.0043(11) -0.0101(11) -0.0023(11) C16 0.0297(15) 0.0356(17) 0.0213(15) -0.0073(13) -0.0048(13) -0.0050(13) C17 0.0221(14) 0.0276(15) 0.0374(17) -0.0134(13) -0.0125(13) 0.0038(12) C18 0.0338(16) 0.0252(15) 0.0247(15) -0.0107(12) -0.0154(13) 0.0030(12) C19 0.0243(14) 0.0212(14) 0.0314(16) -0.0127(12) -0.0083(12) 0.0026(11) C20 0.0355(17) 0.0283(16) 0.0276(16) -0.0039(13) -0.0169(14) 0.0070(13) C21 0.0161(12) 0.0210(13) 0.0192(13) -0.0087(11) -0.0083(10) 0.0046(10) C22 0.0150(12) 0.0222(13) 0.0190(13) -0.0074(11) -0.0086(10) 0.0053(10) C23 0.0156(12) 0.0224(14) 0.0195(13) -0.0080(11) -0.0074(11) 0.0049(10) C24 0.0151(12) 0.0267(14) 0.0187(13) -0.0108(11) -0.0068(10) 0.0050(10) C25 0.0137(12) 0.0247(14) 0.0179(13) -0.0092(11) -0.0063(10) 0.0049(10) C26 0.0203(13) 0.0247(14) 0.0294(15) -0.0137(12) -0.0131(12) 0.0054(11) C27 0.0277(14) 0.0286(15) 0.0191(14) -0.0107(12) -0.0123(12) 0.0084(12) C28 0.0285(15) 0.0222(14) 0.0244(15) -0.0077(12) -0.0082(12) 0.0037(12) C29 0.0259(14) 0.0269(15) 0.0235(15) -0.0134(12) -0.0054(12) 0.0042(12) C30 0.0213(13) 0.0280(15) 0.0202(14) -0.0071(12) -0.0049(11) 0.0025(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 '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 O1 Sm1 O2 87.85(7) . 2_666 O1 Sm1 C1 121.03(7) . . O1 Sm1 C2 91.32(7) . . O1 Sm1 C3 81.63(7) . . O1 Sm1 C4 103.89(8) . . O1 Sm1 C5 130.79(7) . . O1 Sm1 C11 131.80(8) . . O1 Sm1 C12 124.90(8) . . O1 Sm1 C13 94.84(8) . . O1 Sm1 C14 83.69(8) . . O1 Sm1 C15 104.37(8) . . O2 Sm1 C1 127.16(8) 2_666 . O2 Sm1 C2 130.67(8) 2_666 . O2 Sm1 C3 101.95(7) 2_666 . O2 Sm1 C4 83.17(7) 2_666 . O2 Sm1 C5 97.42(8) 2_666 . O2 Sm1 C11 111.68(7) 2_666 . O2 Sm1 C12 83.39(7) 2_666 . O2 Sm1 C13 81.23(7) 2_666 . O2 Sm1 C14 108.45(7) 2_666 . O2 Sm1 C15 129.33(7) 2_666 . C1 Sm1 C2 29.79(8) . . C1 Sm1 C11 82.44(8) . . C1 Sm1 C14 117.24(8) . . C1 Sm1 C15 88.27(8) . . C2 Sm1 C11 105.16(8) . . C2 Sm1 C14 120.47(8) . . C2 Sm1 C15 98.55(8) . . C3 Sm1 C1 49.14(8) . . C3 Sm1 C2 29.78(8) . . C3 Sm1 C11 131.48(8) . . C3 Sm1 C14 145.56(8) . . C3 Sm1 C15 128.20(8) . . C4 Sm1 C1 49.37(8) . . C4 Sm1 C2 49.30(8) . . C4 Sm1 C3 29.81(9) . . C4 Sm1 C5 30.12(8) . . C4 Sm1 C11 121.35(9) . . C4 Sm1 C14 166.58(8) . . C4 Sm1 C15 137.12(8) . . C5 Sm1 C1 29.84(9) . . C5 Sm1 C2 49.30(8) . . C5 Sm1 C3 49.33(8) . . C5 Sm1 C11 91.38(9) . . C5 Sm1 C14 138.04(9) . . C5 Sm1 C15 109.12(9) . . C11 Sm1 C15 29.53(9) . . C12 Sm1 C1 106.93(8) . . C12 Sm1 C2 133.56(8) . . C12 Sm1 C3 153.34(9) . . C12 Sm1 C4 128.57(9) . . C12 Sm1 C5 104.30(8) . . C12 Sm1 C11 29.68(8) . . C12 Sm1 C14 49.15(8) . . C12 Sm1 C15 49.06(8) . . C13 Sm1 C1 131.59(8) . . C13 Sm1 C2 147.78(8) . . C13 Sm1 C3 175.10(9) . . C13 Sm1 C4 155.08(9) . . C13 Sm1 C5 134.37(8) . . C13 Sm1 C11 49.23(8) . . C13 Sm1 C12 30.07(9) . . C13 Sm1 C14 29.93(8) . . C13 Sm1 C15 49.30(8) . . C14 Sm1 C11 48.76(9) . . C14 Sm1 C15 29.59(9) . . O1 S1 C21 102.71(11) . . O2 S1 O1 107.24(11) . . O2 S1 C21 103.15(11) . . S1 O1 Sm1 142.05(11) . . S1 O2 Sm1 146.70(11) . 2_666 C2 C1 Sm1 75.13(15) . . C2 C1 C6 123.2(3) . . C5 C1 Sm1 74.43(15) . . C5 C1 C2 108.1(2) . . C5 C1 C6 127.1(3) . . C6 C1 Sm1 128.15(18) . . C1 C2 Sm1 75.08(15) . . C1 C2 C7 124.2(3) . . C3 C2 Sm1 74.99(14) . . C3 C2 C1 107.9(2) . . C3 C2 C7 126.9(3) . . C7 C2 Sm1 124.69(19) . . C2 C3 Sm1 75.24(14) . . C2 C3 C8 124.4(3) . . C4 C3 Sm1 74.40(14) . . C4 C3 C2 108.2(2) . . C4 C3 C8 127.1(3) . . C8 C3 Sm1 121.25(18) . . C3 C4 Sm1 75.79(15) . . C3 C4 C5 107.9(2) . . C3 C4 C9 125.9(3) . . C5 C4 Sm1 75.07(15) . . C5 C4 C9 125.7(3) . . C9 C4 Sm1 121.73(17) . . C1 C5 Sm1 75.74(16) . . C1 C5 C4 107.9(2) . . C1 C5 C10 125.6(3) . . C4 C5 Sm1 74.80(16) . . C4 C5 C10 126.2(3) . . C10 C5 Sm1 121.03(18) . . C1 C6 H6A 109.5 . . C1 C6 H6B 109.5 . . C1 C6 H6C 109.5 . . H6A C6 H6B 109.5 . . H6A C6 H6C 109.5 . . H6B C6 H6C 109.5 . . C2 C7 H7A 109.5 . . C2 C7 H7B 109.5 . . C2 C7 H7C 109.5 . . H7A C7 H7B 109.5 . . H7A C7 H7C 109.5 . . H7B C7 H7C 109.5 . . C3 C8 H8A 109.5 . . C3 C8 H8B 109.5 . . C3 C8 H8C 109.5 . . H8A C8 H8B 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . C4 C9 H9A 109.5 . . C4 C9 H9B 109.5 . . C4 C9 H9C 109.5 . . H9A C9 H9B 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . C5 C10 H10A 109.5 . . C5 C10 H10B 109.5 . . C5 C10 H10C 109.5 . . H10A C10 H10B 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C12 C11 Sm1 72.76(15) . . C12 C11 C15 107.8(3) . . C12 C11 C16 123.8(3) . . C15 C11 Sm1 75.26(15) . . C15 C11 C16 127.1(3) . . C16 C11 Sm1 128.18(19) . . C11 C12 Sm1 77.57(15) . . C11 C12 C17 124.2(3) . . C13 C12 Sm1 74.11(15) . . C13 C12 C11 108.4(3) . . C13 C12 C17 126.6(3) . . C17 C12 Sm1 122.53(18) . . C12 C13 Sm1 75.82(15) . . C12 C13 C14 108.0(2) . . C12 C13 C18 126.0(3) . . C14 C13 Sm1 77.19(15) . . C14 C13 C18 126.0(3) . . C18 C13 Sm1 114.90(17) . . C13 C14 Sm1 72.88(15) . . C13 C14 C15 108.2(3) . . C13 C14 C19 126.4(3) . . C15 C14 Sm1 76.34(15) . . C15 C14 C19 124.4(3) . . C19 C14 Sm1 125.89(17) . . C11 C15 Sm1 75.20(15) . . C11 C15 C20 126.6(3) . . C14 C15 Sm1 74.07(15) . . C14 C15 C11 107.6(2) . . C14 C15 C20 124.9(3) . . C20 C15 Sm1 125.00(19) . . C11 C16 H16A 109.5 . . C11 C16 H16B 109.5 . . C11 C16 H16C 109.5 . . H16A C16 H16B 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . C12 C17 H17A 109.5 . . C12 C17 H17B 109.5 . . C12 C17 H17C 109.5 . . H17A C17 H17B 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . C13 C18 H18A 109.5 . . C13 C18 H18B 109.5 . . C13 C18 H18C 109.5 . . H18A C18 H18B 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . C14 C19 H19A 109.5 . . C14 C19 H19B 109.5 . . C14 C19 H19C 109.5 . . H19A C19 H19B 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . C15 C20 H20A 109.5 . . C15 C20 H20B 109.5 . . C15 C20 H20C 109.5 . . H20A C20 H20B 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C22 C21 S1 104.92(17) . . C22 C21 C25 103.7(2) . . C22 C21 C26 116.2(2) . . C25 C21 S1 104.21(17) . . C25 C21 C26 116.2(2) . . C26 C21 S1 110.44(19) . . C23 C22 C21 108.8(2) . . C23 C22 C27 127.5(3) . . C27 C22 C21 123.6(2) . . C22 C23 C24 109.4(2) . . C22 C23 C28 128.1(3) . . C24 C23 C28 122.5(3) . . C23 C24 C29 122.9(3) . . C25 C24 C23 109.1(2) . . C25 C24 C29 127.8(3) . . C24 C25 C21 108.7(2) . . C24 C25 C30 128.0(3) . . C30 C25 C21 123.1(2) . . C21 C26 H26A 109.5 . . C21 C26 H26B 109.5 . . C21 C26 H26C 109.5 . . H26A C26 H26B 109.5 . . H26A C26 H26C 109.5 . . H26B C26 H26C 109.5 . . C22 C27 H27A 109.5 . . C22 C27 H27B 109.5 . . C22 C27 H27C 109.5 . . H27A C27 H27B 109.5 . . H27A C27 H27C 109.5 . . H27B C27 H27C 109.5 . . C23 C28 H28A 109.5 . . C23 C28 H28B 109.5 . . C23 C28 H28C 109.5 . . H28A C28 H28B 109.5 . . H28A C28 H28C 109.5 . . H28B C28 H28C 109.5 . . C24 C29 H29A 109.5 . . C24 C29 H29B 109.5 . . C24 C29 H29C 109.5 . . H29A C29 H29B 109.5 . . H29A C29 H29C 109.5 . . H29B C29 H29C 109.5 . . C25 C30 H30A 109.5 . . C25 C30 H30B 109.5 . . C25 C30 H30C 109.5 . . H30A C30 H30B 109.5 . . H30A C30 H30C 109.5 . . H30B C30 H30C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sm1 O1 2.3389(19) . Sm1 O2 2.3553(19) 2_666 Sm1 C1 2.758(3) . Sm1 C2 2.759(3) . Sm1 C3 2.756(2) . Sm1 C4 2.738(3) . Sm1 C5 2.741(3) . Sm1 C11 2.788(3) . Sm1 C12 2.727(3) . Sm1 C13 2.705(3) . Sm1 C14 2.760(3) . Sm1 C15 2.789(3) . S1 O1 1.529(2) . S1 O2 1.526(2) . S1 C21 1.892(3) . O2 Sm1 2.3553(18) 2_666 C1 C2 1.418(4) . C1 C5 1.416(4) . C1 C6 1.510(4) . C2 C3 1.417(4) . C2 C7 1.500(4) . C3 C4 1.413(4) . C3 C8 1.504(4) . C4 C5 1.424(4) . C4 C9 1.508(4) . C5 C10 1.501(4) . C6 H6A 0.9800 . C6 H6B 0.9800 . C6 H6C 0.9800 . C7 H7A 0.9800 . C7 H7B 0.9800 . C7 H7C 0.9800 . 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 1.414(4) . C11 C15 1.422(4) . C11 C16 1.506(4) . C12 C13 1.409(4) . C12 C17 1.512(4) . C13 C14 1.412(4) . C13 C18 1.502(4) . C14 C15 1.417(4) . C14 C19 1.507(4) . C15 C20 1.504(4) . C16 H16A 0.9800 . C16 H16B 0.9800 . C16 H16C 0.9800 . C17 H17A 0.9800 . C17 H17B 0.9800 . C17 H17C 0.9800 . C18 H18A 0.9800 . C18 H18B 0.9800 . C18 H18C 0.9800 . C19 H19A 0.9800 . C19 H19B 0.9800 . C19 H19C 0.9800 . C20 H20A 0.9800 . C20 H20B 0.9800 . C20 H20C 0.9800 . C21 C22 1.506(4) . C21 C25 1.510(4) . C21 C26 1.520(4) . C22 C23 1.346(4) . C22 C27 1.497(4) . C23 C24 1.482(4) . C23 C28 1.496(4) . C24 C25 1.349(4) . C24 C29 1.494(4) . C25 C30 1.491(4) . C26 H26A 0.9800 . C26 H26B 0.9800 . C26 H26C 0.9800 . C27 H27A 0.9800 . C27 H27B 0.9800 . C27 H27C 0.9800 . 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 H30A 0.9800 . C30 H30B 0.9800 . C30 H30C 0.9800 . 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_4 Sm1 C1 C2 C3 -68.41(18) . Sm1 C1 C2 C7 122.1(3) . Sm1 C1 C5 C4 68.53(18) . Sm1 C1 C5 C10 -118.2(3) . Sm1 C2 C3 C4 -67.69(18) . Sm1 C2 C3 C8 118.0(3) . Sm1 C3 C4 C5 -68.83(18) . Sm1 C3 C4 C9 119.1(3) . Sm1 C4 C5 C1 -69.16(19) . Sm1 C4 C5 C10 117.6(3) . Sm1 C11 C12 C13 -68.36(18) . Sm1 C11 C12 C17 121.1(3) . Sm1 C11 C15 C14 67.58(18) . Sm1 C11 C15 C20 -122.9(3) . Sm1 C12 C13 C14 -71.20(18) . Sm1 C12 C13 C18 110.7(3) . Sm1 C13 C14 C15 -68.79(18) . Sm1 C13 C14 C19 122.3(3) . Sm1 C14 C15 C11 -68.34(18) . Sm1 C14 C15 C20 121.9(3) . S1 C21 C22 C23 -103.9(2) . S1 C21 C22 C27 79.2(3) . S1 C21 C25 C24 104.3(2) . S1 C21 C25 C30 -80.2(3) . O1 S1 O2 Sm1 90.3(2) 2_666 O1 S1 C21 C22 -70.07(19) . O1 S1 C21 C25 -178.72(17) . O1 S1 C21 C26 55.8(2) . O2 S1 O1 Sm1 -108.96(18) . O2 S1 C21 C22 178.54(17) . O2 S1 C21 C25 69.89(19) . O2 S1 C21 C26 -55.6(2) . C1 C2 C3 Sm1 68.47(18) . C1 C2 C3 C4 0.8(3) . C1 C2 C3 C8 -173.5(2) . C2 C1 C5 Sm1 -68.20(18) . C2 C1 C5 C4 0.3(3) . C2 C1 C5 C10 173.6(3) . C2 C3 C4 Sm1 68.26(18) . C2 C3 C4 C5 -0.6(3) . C2 C3 C4 C9 -172.6(3) . C3 C4 C5 Sm1 69.32(18) . C3 C4 C5 C1 0.2(3) . C3 C4 C5 C10 -173.1(2) . C5 C1 C2 Sm1 67.73(18) . C5 C1 C2 C3 -0.7(3) . C5 C1 C2 C7 -170.2(3) . C6 C1 C2 Sm1 -126.2(3) . C6 C1 C2 C3 165.4(2) . C6 C1 C2 C7 -4.1(4) . C6 C1 C5 Sm1 126.4(3) . C6 C1 C5 C4 -165.1(3) . C6 C1 C5 C10 8.2(4) . C7 C2 C3 Sm1 -122.4(3) . C7 C2 C3 C4 169.9(3) . C7 C2 C3 C8 -4.4(4) . C8 C3 C4 Sm1 -117.7(3) . C8 C3 C4 C5 173.5(3) . C8 C3 C4 C9 1.4(4) . C9 C4 C5 Sm1 -118.6(3) . C9 C4 C5 C1 172.2(2) . C9 C4 C5 C10 -1.0(4) . C11 C12 C13 Sm1 70.70(19) . C11 C12 C13 C14 -0.5(3) . C11 C12 C13 C18 -178.6(3) . C12 C11 C15 Sm1 -66.02(18) . C12 C11 C15 C14 1.6(3) . C12 C11 C15 C20 171.1(3) . C12 C13 C14 Sm1 70.26(18) . C12 C13 C14 C15 1.5(3) . C12 C13 C14 C19 -167.4(2) . C13 C14 C15 Sm1 66.48(18) . C13 C14 C15 C11 -1.9(3) . C13 C14 C15 C20 -171.6(3) . C15 C11 C12 Sm1 67.70(19) . C15 C11 C12 C13 -0.7(3) . C15 C11 C12 C17 -171.2(2) . C16 C11 C12 Sm1 -124.8(3) . C16 C11 C12 C13 166.8(3) . C16 C11 C12 C17 -3.8(4) . C16 C11 C15 Sm1 127.0(3) . C16 C11 C15 C14 -165.4(3) . C16 C11 C15 C20 4.2(5) . C17 C12 C13 Sm1 -119.0(3) . C17 C12 C13 C14 169.8(3) . C17 C12 C13 C18 -8.3(4) . C18 C13 C14 Sm1 -111.6(3) . C18 C13 C14 C15 179.6(3) . C18 C13 C14 C19 10.7(4) . C19 C14 C15 Sm1 -124.4(2) . C19 C14 C15 C11 167.3(2) . C19 C14 C15 C20 -2.5(4) . C21 S1 O1 Sm1 142.72(18) . C21 S1 O2 Sm1 -161.7(2) 2_666 C21 C22 C23 C24 -3.2(3) . C21 C22 C23 C28 176.5(3) . C22 C21 C25 C24 -5.2(3) . C22 C21 C25 C30 170.2(2) . C22 C23 C24 C25 -0.2(3) . C22 C23 C24 C29 -176.7(2) . C23 C24 C25 C21 3.5(3) . C23 C24 C25 C30 -171.6(3) . C25 C21 C22 C23 5.1(3) . C25 C21 C22 C27 -171.7(2) . C26 C21 C22 C23 133.8(3) . C26 C21 C22 C27 -43.0(4) . C26 C21 C25 C24 -133.9(2) . C26 C21 C25 C30 41.5(4) . C27 C22 C23 C24 173.4(2) . C27 C22 C23 C28 -6.8(5) . C28 C23 C24 C25 -180.0(2) . C28 C23 C24 C29 3.6(4) . C29 C24 C25 C21 179.8(3) . C29 C24 C25 C30 4.6(5) .