#------------------------------------------------------------------------------ #$Date: 2021-10-20 02:21:13 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270040 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708587.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_7708587 loop_ _publ_author_name 'Xu, Song' 'Essex, Laura' 'Nguyen, Joseph' 'Farias, Phillip' 'Ziller, Joseph W.' 'Harman, Hill' 'Evans, William J.' _publ_section_title ; Cooperative Dinitrogen Capture by a Diboraanthracene/Samarocene Pair ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03220H _journal_year 2021 _chemical_formula_sum 'C68 H104 B2 N2 O2 Sm2' _chemical_formula_weight 1303.85 _chemical_properties_physical Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary 'dual space' _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-01-29 deposited with the CCDC. 2021-10-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 112.1061(15) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.853(2) _cell_length_b 21.946(3) _cell_length_c 17.947(2) _cell_measurement_reflns_used 9874 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 28.57 _cell_measurement_theta_min 2.22 _cell_volume 6514.8(14) _computing_cell_refinement 'Bruker SAINT 8.34a, 2013' _computing_data_collection 'Bruker APEX2 2014.11-0, 2014' _computing_data_reduction 'Bruker SAINT 8.34a, 2013' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'Bruker SHELXTL 2014/4' _diffrn_ambient_temperature 133(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.942 _diffrn_measurement_device_type 'Bruker SMART 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 0.0374 _diffrn_reflns_av_unetI/netI 0.0317 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.942 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 39023 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.942 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.831 _diffrn_reflns_theta_min 1.542 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.828 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6593 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker SADABS 2014/5' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.329 _exptl_crystal_density_meas ? _exptl_crystal_density_method not_measured _exptl_crystal_description irregular _exptl_crystal_F_000 2704 _exptl_crystal_recrystallization_method 'layering hexane over toluene solution' _exptl_crystal_size_max 0.247 _exptl_crystal_size_mid 0.205 _exptl_crystal_size_min 0.164 _refine_diff_density_max 1.227 _refine_diff_density_min -0.457 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 356 _refine_ls_number_reflns 8043 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_gt 0.0268 _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^)+(0.0290P)^2^+6.4041P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.0645 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6387 _reflns_number_total 8043 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03220h2.cif _cod_data_source_block sx3 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not_measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 6514.7(14) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7708587 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.661 _shelx_estimated_absorpt_t_max 0.754 _exptl_absorpt_special_details ; Reflections not merged 39584 Corrected reflections written to file sx3s.hkl Estimated minimum and maximum transmission: 0.6593 0.7458 The ratio (0.8840) of these values is more reliable than their absolute values Additional spherical absorption correction applied with mu*r = 0.2000 Lambda/2 correction factor = 0.00150 ; _shelx_res_file ; sx3.res created by SHELXL-2014/7 TITL sx3 in C2/c CELL 0.71073 17.85280 21.94610 17.94700 90.0000 112.1061 90.0000 ZERR 4.00 0.00220 0.00270 0.00220 0.0000 0.0015 0.0000 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H B N O Sm UNIT 272 416 8 8 8 8 ACTA L.S. 10 PLAN 10 SIZE 0.164 0.205 0.247 TEMP -140 FMAP 2 WGHT 0.029000 6.404100 FVAR 0.03362 SM1 6 0.500000 0.230484 0.250000 10.50000 0.01132 0.01797 = 0.01957 0.00000 0.00627 0.00000 N1 4 0.514237 0.333975 0.287656 11.00000 0.01198 0.02130 = 0.02421 0.00280 0.00866 0.00046 C1 1 0.400477 0.171524 0.305840 11.00000 0.01583 0.02726 = 0.02384 0.00527 0.00781 -0.00258 C2 1 0.370437 0.231883 0.290701 11.00000 0.01731 0.02347 = 0.03432 -0.00448 0.01635 -0.00467 C3 1 0.338034 0.240775 0.206480 11.00000 0.00873 0.02920 = 0.03799 0.01437 0.00662 -0.00014 C4 1 0.348982 0.186420 0.169931 11.00000 0.01496 0.04367 = 0.02134 -0.00357 0.00599 -0.01059 C5 1 0.385923 0.143174 0.230788 11.00000 0.01714 0.02299 = 0.03548 -0.00623 0.01288 -0.00652 C6 1 0.438467 0.142088 0.387031 11.00000 0.03203 0.06356 = 0.03468 0.02158 0.00836 -0.00404 AFIX 137 H6A 2 0.470683 0.106933 0.383212 11.00000 -1.50000 H6B 2 0.396015 0.128537 0.405438 11.00000 -1.50000 H6C 2 0.473486 0.171592 0.425409 11.00000 -1.50000 AFIX 0 C7 1 0.370121 0.277446 0.353039 11.00000 0.03862 0.04174 = 0.06694 -0.02505 0.03869 -0.01593 AFIX 137 H7A 2 0.414134 0.268135 0.404252 11.00000 -1.50000 H7B 2 0.318298 0.275441 0.359994 11.00000 -1.50000 H7C 2 0.377724 0.318487 0.335539 11.00000 -1.50000 AFIX 0 C8 1 0.293316 0.296829 0.164081 11.00000 0.01641 0.04567 = 0.08092 0.03403 0.01235 0.00542 AFIX 137 H8A 2 0.311850 0.332219 0.199605 11.00000 -1.50000 H8B 2 0.235171 0.291117 0.150142 11.00000 -1.50000 H8C 2 0.303856 0.303592 0.114932 11.00000 -1.50000 AFIX 0 C9 1 0.319738 0.175115 0.080512 11.00000 0.03074 0.10566 = 0.02582 -0.00958 0.00672 -0.02526 AFIX 137 H9A 2 0.319806 0.213544 0.052726 11.00000 -1.50000 H9B 2 0.264721 0.158584 0.061383 11.00000 -1.50000 H9C 2 0.355700 0.145878 0.069378 11.00000 -1.50000 AFIX 0 C10 1 0.396228 0.076469 0.217100 11.00000 0.03616 0.02947 = 0.08904 -0.02066 0.02968 -0.01043 AFIX 137 H10A 2 0.418166 0.071940 0.174891 11.00000 -1.50000 H10B 2 0.343675 0.055999 0.200467 11.00000 -1.50000 H10C 2 0.433546 0.058093 0.267040 11.00000 -1.50000 AFIX 0 C11 1 0.567443 0.385941 0.428937 11.00000 0.02435 0.02521 = 0.02517 -0.00388 0.01023 -0.00042 AFIX 137 H11A 2 0.529142 0.361145 0.443170 11.00000 -1.50000 H11B 2 0.575908 0.424931 0.457555 11.00000 -1.50000 H11C 2 0.619082 0.364302 0.444199 11.00000 -1.50000 AFIX 0 C12 1 0.588273 0.431825 0.292328 11.00000 0.01727 0.01780 = 0.02791 -0.00297 0.01106 0.00142 C13 1 0.663583 0.459145 0.332795 11.00000 0.02200 0.02667 = 0.03168 -0.00578 0.01089 -0.00028 AFIX 43 H13 2 0.686367 0.458490 0.389908 11.00000 -1.20000 AFIX 0 C14 1 0.705543 0.487156 0.291012 11.00000 0.01990 0.03163 = 0.04644 -0.00940 0.01538 -0.00766 AFIX 43 H14 2 0.756333 0.505832 0.319477 11.00000 -1.20000 AFIX 0 C15 1 0.673368 0.487848 0.207978 11.00000 0.02658 0.02744 = 0.04762 -0.00093 0.02463 -0.00321 AFIX 43 H15 2 0.701824 0.507230 0.179229 11.00000 -1.20000 AFIX 0 C16 1 0.599203 0.460115 0.166479 11.00000 0.02190 0.02285 = 0.02991 0.00261 0.01376 0.00254 AFIX 43 H16 2 0.577811 0.460234 0.109346 11.00000 -1.20000 AFIX 0 C17 1 0.555764 0.432157 0.207328 11.00000 0.01679 0.01615 = 0.02862 0.00085 0.01094 0.00195 B1 3 0.531394 0.398251 0.332847 11.00000 0.01844 0.02027 = 0.01986 -0.00113 0.00696 -0.00061 SM2 6 0.500000 0.722915 0.250000 10.50000 0.01107 0.01907 = 0.01712 0.00000 0.00458 0.00000 O1 5 0.459594 0.647287 0.144537 11.00000 0.02193 0.02401 = 0.02163 -0.00354 0.00846 -0.00266 C18 1 0.662640 0.721144 0.293834 11.00000 0.01126 0.02493 = 0.02617 0.00484 0.00843 -0.00158 C19 1 0.631334 0.717412 0.208748 11.00000 0.01262 0.02834 = 0.02557 0.00078 0.00918 -0.00345 C20 1 0.593517 0.774087 0.177793 11.00000 0.01637 0.03152 = 0.02365 0.00629 0.00880 -0.00422 C21 1 0.602328 0.812699 0.243760 11.00000 0.01630 0.02202 = 0.03290 0.00533 0.00792 -0.00259 C22 1 0.644754 0.780068 0.315699 11.00000 0.01258 0.02367 = 0.02715 0.00018 0.00462 -0.00347 C23 1 0.714219 0.672531 0.347946 11.00000 0.01531 0.03090 = 0.03174 0.00798 0.00894 0.00031 AFIX 137 H23A 2 0.726651 0.683767 0.404191 11.00000 -1.50000 H23B 2 0.764631 0.668433 0.338569 11.00000 -1.50000 H23C 2 0.685027 0.633676 0.336381 11.00000 -1.50000 AFIX 0 C24 1 0.645121 0.664590 0.162315 11.00000 0.02142 0.04051 = 0.03455 -0.00698 0.01653 -0.00476 AFIX 137 H24A 2 0.630564 0.626594 0.182223 11.00000 -1.50000 H24B 2 0.702233 0.663213 0.169260 11.00000 -1.50000 H24C 2 0.611566 0.669478 0.105149 11.00000 -1.50000 AFIX 0 C25 1 0.559872 0.793760 0.090893 11.00000 0.02528 0.04682 = 0.02801 0.01219 0.00666 -0.00476 AFIX 137 H25A 2 0.564815 0.760221 0.056981 11.00000 -1.50000 H25B 2 0.590166 0.829120 0.083996 11.00000 -1.50000 H25C 2 0.502772 0.804721 0.075234 11.00000 -1.50000 AFIX 0 C26 1 0.588913 0.880470 0.238361 11.00000 0.03134 0.02640 = 0.05457 0.00993 0.01240 -0.00024 AFIX 137 H26A 2 0.542814 0.890217 0.188938 11.00000 -1.50000 H26B 2 0.637435 0.900906 0.237618 11.00000 -1.50000 H26C 2 0.577747 0.894454 0.285009 11.00000 -1.50000 AFIX 0 C27 1 0.674616 0.807624 0.398520 11.00000 0.02507 0.02934 = 0.03191 -0.00724 0.00538 -0.00656 AFIX 137 H27A 2 0.628768 0.824298 0.409294 11.00000 -1.50000 H27B 2 0.713090 0.840338 0.401781 11.00000 -1.50000 H27C 2 0.701445 0.776188 0.438440 11.00000 -1.50000 AFIX 0 C28 1 0.462415 0.580405 0.148090 11.00000 0.03188 0.02380 = 0.02476 -0.00171 0.01095 0.00397 AFIX 23 H28A 2 0.425297 0.564495 0.172849 11.00000 -1.20000 H28B 2 0.517878 0.566022 0.179840 11.00000 -1.20000 AFIX 0 C29 1 0.436063 0.559961 0.061637 11.00000 0.04231 0.02411 = 0.02520 -0.00385 0.01473 -0.00001 AFIX 23 H29A 2 0.406865 0.520631 0.053127 11.00000 -1.20000 H29B 2 0.483006 0.555666 0.045393 11.00000 -1.20000 AFIX 0 C30 1 0.380411 0.610974 0.015231 11.00000 0.02537 0.03315 = 0.02237 -0.00565 0.00803 -0.00170 AFIX 23 H30A 2 0.375019 0.611725 -0.041718 11.00000 -1.20000 H30B 2 0.326117 0.607489 0.017730 11.00000 -1.20000 AFIX 0 C31 1 0.425178 0.666180 0.060402 11.00000 0.03038 0.02643 = 0.02304 0.00039 0.00916 0.00139 AFIX 23 H31A 2 0.468355 0.678303 0.041356 11.00000 -1.20000 H31B 2 0.387774 0.700951 0.053232 11.00000 -1.20000 AFIX 0 C32 1 0.333552 0.022717 0.525195 11.00000 0.05391 0.03852 = 0.04426 -0.00153 0.00273 -0.00135 AFIX 137 H32A 2 0.304198 0.041450 0.472672 11.00000 -1.50000 H32B 2 0.318323 0.042870 0.566157 11.00000 -1.50000 H32C 2 0.319834 -0.020659 0.522970 11.00000 -1.50000 AFIX 0 C33 1 0.424599 0.029729 0.546724 11.00000 0.05500 0.02752 = 0.03360 0.00494 -0.00030 -0.00541 AFIX 23 H33A 2 0.437413 0.073515 0.545472 11.00000 -1.20000 H33B 2 0.453602 0.014872 0.602284 11.00000 -1.20000 AFIX 0 C34 1 0.454888 -0.004513 0.490692 11.00000 0.04923 0.02267 = 0.03470 0.00304 -0.00451 -0.00414 AFIX 23 H34A 2 0.423962 0.008957 0.434851 11.00000 -1.20000 H34B 2 0.444261 -0.048518 0.493883 11.00000 -1.20000 AFIX 0 HKLF 4 REM sx3 in C2/c REM R1 = 0.0268 for 6387 Fo > 4sig(Fo) and 0.0398 for all 8043 data REM 356 parameters refined using 0 restraints END WGHT 0.0290 6.4045 REM Highest difference peak 1.227, deepest hole -0.457, 1-sigma level 0.091 Q1 1 0.5000 0.2743 0.2500 10.50000 0.05 1.23 Q2 1 0.5000 0.7669 0.2500 10.50000 0.05 1.16 Q3 1 0.5076 0.6989 0.2128 11.00000 0.05 0.60 Q4 1 0.5191 0.2110 0.2084 11.00000 0.05 0.58 Q5 1 0.5028 0.2521 0.2067 11.00000 0.05 0.57 Q6 1 0.5150 0.7466 0.2087 11.00000 0.05 0.57 Q7 1 0.4577 0.7496 0.2100 11.00000 0.05 0.57 Q8 1 0.4657 0.6906 0.2300 11.00000 0.05 0.49 Q9 1 0.5430 0.3961 0.3782 11.00000 0.05 0.49 Q10 1 0.5987 0.7424 0.1898 11.00000 0.05 0.49 ; _shelx_res_checksum 85757 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.5000 0.23048(2) 0.2500 0.01615(5) Uani 1 2 d S T P . . N1 N 0.51424(11) 0.33398(8) 0.28766(11) 0.0186(4) Uani 1 1 d . . . . . C1 C 0.40048(14) 0.17152(11) 0.30584(14) 0.0222(5) Uani 1 1 d . . . . . C2 C 0.37044(15) 0.23188(10) 0.29070(16) 0.0231(5) Uani 1 1 d . . . . . C3 C 0.33803(14) 0.24078(12) 0.20648(16) 0.0259(6) Uani 1 1 d . . . . . C4 C 0.34898(14) 0.18642(12) 0.16993(15) 0.0269(6) Uani 1 1 d . . . . . C5 C 0.38592(14) 0.14317(11) 0.23079(15) 0.0243(5) Uani 1 1 d . . . . . C6 C 0.43847(18) 0.14209(15) 0.38703(17) 0.0446(8) Uani 1 1 d . . . . . H6A H 0.4707 0.1069 0.3832 0.067 Uiso 1 1 calc R U . . . H6B H 0.3960 0.1285 0.4054 0.067 Uiso 1 1 calc R U . . . H6C H 0.4735 0.1716 0.4254 0.067 Uiso 1 1 calc R U . . . C7 C 0.37012(19) 0.27745(13) 0.3530(2) 0.0436(8) Uani 1 1 d . . . . . H7A H 0.4141 0.2681 0.4043 0.065 Uiso 1 1 calc R U . . . H7B H 0.3183 0.2754 0.3600 0.065 Uiso 1 1 calc R U . . . H7C H 0.3777 0.3185 0.3355 0.065 Uiso 1 1 calc R U . . . C8 C 0.29332(16) 0.29683(14) 0.1641(2) 0.0494(9) Uani 1 1 d . . . . . H8A H 0.3119 0.3322 0.1996 0.074 Uiso 1 1 calc R U . . . H8B H 0.2352 0.2911 0.1501 0.074 Uiso 1 1 calc R U . . . H8C H 0.3039 0.3036 0.1149 0.074 Uiso 1 1 calc R U . . . C9 C 0.31974(18) 0.17511(18) 0.08051(17) 0.0552(10) Uani 1 1 d . . . . . H9A H 0.3198 0.2135 0.0527 0.083 Uiso 1 1 calc R U . . . H9B H 0.2647 0.1586 0.0614 0.083 Uiso 1 1 calc R U . . . H9C H 0.3557 0.1459 0.0694 0.083 Uiso 1 1 calc R U . . . C10 C 0.39623(18) 0.07647(13) 0.2171(2) 0.0498(9) Uani 1 1 d . . . . . H10A H 0.4182 0.0719 0.1749 0.075 Uiso 1 1 calc R U . . . H10B H 0.3437 0.0560 0.2005 0.075 Uiso 1 1 calc R U . . . H10C H 0.4335 0.0581 0.2670 0.075 Uiso 1 1 calc R U . . . C11 C 0.56744(15) 0.38594(11) 0.42894(14) 0.0246(5) Uani 1 1 d . . . . . H11A H 0.5291 0.3611 0.4432 0.037 Uiso 1 1 calc R U . . . H11B H 0.5759 0.4249 0.4576 0.037 Uiso 1 1 calc R U . . . H11C H 0.6191 0.3643 0.4442 0.037 Uiso 1 1 calc R U . . . C12 C 0.58827(14) 0.43183(10) 0.29233(14) 0.0202(5) Uani 1 1 d . . . . . C13 C 0.66358(15) 0.45915(11) 0.33279(16) 0.0266(5) Uani 1 1 d . . . . . H13 H 0.6864 0.4585 0.3899 0.032 Uiso 1 1 calc R U . . . C14 C 0.70554(16) 0.48716(11) 0.29101(18) 0.0318(6) Uani 1 1 d . . . . . H14 H 0.7563 0.5058 0.3195 0.038 Uiso 1 1 calc R U . . . C15 C 0.67337(16) 0.48785(11) 0.20798(18) 0.0308(6) Uani 1 1 d . . . . . H15 H 0.7018 0.5072 0.1792 0.037 Uiso 1 1 calc R U . . . C16 C 0.59920(15) 0.46011(11) 0.16648(16) 0.0237(5) Uani 1 1 d . . . . . H16 H 0.5778 0.4602 0.1093 0.028 Uiso 1 1 calc R U . . . C17 C 0.55576(13) 0.43216(10) 0.20733(14) 0.0198(5) Uani 1 1 d . . . . . B1 B 0.53139(16) 0.39825(12) 0.33285(16) 0.0196(5) Uani 1 1 d . . . . . Sm2 Sm 0.5000 0.72291(2) 0.2500 0.01597(5) Uani 1 2 d S T P . . O1 O 0.45959(10) 0.64729(7) 0.14454(10) 0.0224(4) Uani 1 1 d . . . . . C18 C 0.66264(14) 0.72114(10) 0.29383(15) 0.0204(5) Uani 1 1 d . . . . . C19 C 0.63133(14) 0.71741(11) 0.20875(15) 0.0216(5) Uani 1 1 d . . . . . C20 C 0.59352(15) 0.77409(11) 0.17779(15) 0.0235(5) Uani 1 1 d . . . . . C21 C 0.60233(14) 0.81270(11) 0.24376(15) 0.0241(5) Uani 1 1 d . . . . . C22 C 0.64475(14) 0.78007(10) 0.31570(15) 0.0220(5) Uani 1 1 d . . . . . C23 C 0.71422(14) 0.67253(11) 0.34795(15) 0.0260(5) Uani 1 1 d . . . . . H23A H 0.7267 0.6838 0.4042 0.039 Uiso 1 1 calc R U . . . H23B H 0.7646 0.6684 0.3386 0.039 Uiso 1 1 calc R U . . . H23C H 0.6850 0.6337 0.3364 0.039 Uiso 1 1 calc R U . . . C24 C 0.64512(15) 0.66459(12) 0.16232(16) 0.0304(6) Uani 1 1 d . . . . . H24A H 0.6306 0.6266 0.1822 0.046 Uiso 1 1 calc R U . . . H24B H 0.7022 0.6632 0.1693 0.046 Uiso 1 1 calc R U . . . H24C H 0.6116 0.6695 0.1051 0.046 Uiso 1 1 calc R U . . . C25 C 0.55987(16) 0.79376(13) 0.09089(16) 0.0344(6) Uani 1 1 d . . . . . H25A H 0.5648 0.7602 0.0570 0.052 Uiso 1 1 calc R U . . . H25B H 0.5902 0.8291 0.0840 0.052 Uiso 1 1 calc R U . . . H25C H 0.5028 0.8047 0.0752 0.052 Uiso 1 1 calc R U . . . C26 C 0.58891(17) 0.88047(12) 0.23836(19) 0.0385(7) Uani 1 1 d . . . . . H26A H 0.5428 0.8902 0.1889 0.058 Uiso 1 1 calc R U . . . H26B H 0.6374 0.9009 0.2376 0.058 Uiso 1 1 calc R U . . . H26C H 0.5777 0.8945 0.2850 0.058 Uiso 1 1 calc R U . . . C27 C 0.67462(16) 0.80762(12) 0.39852(15) 0.0303(6) Uani 1 1 d . . . . . H27A H 0.6288 0.8243 0.4093 0.046 Uiso 1 1 calc R U . . . H27B H 0.7131 0.8403 0.4018 0.046 Uiso 1 1 calc R U . . . H27C H 0.7014 0.7762 0.4384 0.046 Uiso 1 1 calc R U . . . C28 C 0.46242(16) 0.58040(11) 0.14809(15) 0.0267(5) Uani 1 1 d . . . . . H28A H 0.4253 0.5645 0.1728 0.032 Uiso 1 1 calc R U . . . H28B H 0.5179 0.5660 0.1798 0.032 Uiso 1 1 calc R U . . . C29 C 0.43606(17) 0.55996(11) 0.06164(15) 0.0299(6) Uani 1 1 d . . . . . H29A H 0.4069 0.5206 0.0531 0.036 Uiso 1 1 calc R U . . . H29B H 0.4830 0.5557 0.0454 0.036 Uiso 1 1 calc R U . . . C30 C 0.38041(15) 0.61097(11) 0.01523(15) 0.0272(5) Uani 1 1 d . . . . . H30A H 0.3750 0.6117 -0.0417 0.033 Uiso 1 1 calc R U . . . H30B H 0.3261 0.6075 0.0177 0.033 Uiso 1 1 calc R U . . . C31 C 0.42518(16) 0.66618(11) 0.06040(14) 0.0269(5) Uani 1 1 d . . . . . H31A H 0.4684 0.6783 0.0414 0.032 Uiso 1 1 calc R U . . . H31B H 0.3878 0.7010 0.0532 0.032 Uiso 1 1 calc R U . . . C32 C 0.3336(2) 0.02272(14) 0.5252(2) 0.0502(9) Uani 1 1 d . . . . . H32A H 0.3042 0.0414 0.4727 0.075 Uiso 1 1 calc R U . . . H32B H 0.3183 0.0429 0.5662 0.075 Uiso 1 1 calc R U . . . H32C H 0.3198 -0.0207 0.5230 0.075 Uiso 1 1 calc R U . . . C33 C 0.4246(2) 0.02973(12) 0.54672(18) 0.0437(8) Uani 1 1 d . . . . . H33A H 0.4374 0.0735 0.5455 0.052 Uiso 1 1 calc R U . . . H33B H 0.4536 0.0149 0.6023 0.052 Uiso 1 1 calc R U . . . C34 C 0.45489(18) -0.00451(13) 0.49069(18) 0.0415(8) Uani 1 1 d . . . . . H34A H 0.4240 0.0090 0.4349 0.050 Uiso 1 1 calc R U . . . H34B H 0.4443 -0.0485 0.4939 0.050 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sm1 0.01132(9) 0.01797(9) 0.01957(9) 0.000 0.00627(7) 0.000 N1 0.0120(9) 0.0213(9) 0.0242(10) 0.0028(8) 0.0087(8) 0.0005(7) C1 0.0158(11) 0.0273(12) 0.0238(12) 0.0053(10) 0.0078(10) -0.0026(9) C2 0.0173(12) 0.0235(12) 0.0343(15) -0.0045(10) 0.0163(11) -0.0047(9) C3 0.0087(11) 0.0292(13) 0.0380(15) 0.0144(11) 0.0066(10) -0.0001(10) C4 0.0150(12) 0.0437(15) 0.0213(12) -0.0036(11) 0.0060(10) -0.0106(11) C5 0.0171(12) 0.0230(12) 0.0355(14) -0.0062(10) 0.0129(11) -0.0065(9) C6 0.0320(16) 0.064(2) 0.0347(17) 0.0216(15) 0.0084(13) -0.0040(14) C7 0.0386(18) 0.0417(17) 0.067(2) -0.0251(15) 0.0387(17) -0.0159(13) C8 0.0164(14) 0.0457(18) 0.081(2) 0.0340(17) 0.0124(15) 0.0054(13) C9 0.0307(17) 0.106(3) 0.0258(16) -0.0096(17) 0.0067(13) -0.0253(18) C10 0.0362(17) 0.0295(15) 0.089(3) -0.0207(16) 0.0297(18) -0.0104(13) C11 0.0244(13) 0.0252(12) 0.0252(13) -0.0039(10) 0.0102(11) -0.0004(10) C12 0.0173(11) 0.0178(11) 0.0279(13) -0.0030(9) 0.0111(10) 0.0014(9) C13 0.0220(13) 0.0267(12) 0.0317(14) -0.0058(10) 0.0109(11) -0.0003(10) C14 0.0199(13) 0.0316(15) 0.0464(17) -0.0094(12) 0.0154(13) -0.0077(10) C15 0.0266(14) 0.0274(14) 0.0476(18) -0.0009(11) 0.0246(13) -0.0032(11) C16 0.0219(13) 0.0229(12) 0.0299(14) 0.0026(10) 0.0138(11) 0.0025(10) C17 0.0168(11) 0.0162(10) 0.0286(13) 0.0008(9) 0.0109(10) 0.0019(9) B1 0.0184(13) 0.0203(13) 0.0199(13) -0.0011(10) 0.0070(11) -0.0006(10) Sm2 0.01107(9) 0.01907(9) 0.01712(9) 0.000 0.00458(7) 0.000 O1 0.0219(9) 0.0240(8) 0.0216(9) -0.0035(7) 0.0085(7) -0.0027(7) C18 0.0113(11) 0.0249(12) 0.0262(13) 0.0048(9) 0.0084(10) -0.0016(9) C19 0.0126(12) 0.0283(12) 0.0256(13) 0.0008(10) 0.0092(10) -0.0034(9) C20 0.0164(12) 0.0315(14) 0.0236(13) 0.0063(10) 0.0088(10) -0.0042(9) C21 0.0163(12) 0.0220(12) 0.0329(14) 0.0053(10) 0.0079(10) -0.0026(9) C22 0.0126(12) 0.0237(12) 0.0272(13) 0.0002(9) 0.0046(10) -0.0035(9) C23 0.0153(12) 0.0309(13) 0.0317(14) 0.0080(11) 0.0089(10) 0.0003(10) C24 0.0214(13) 0.0405(15) 0.0346(15) -0.0070(12) 0.0165(12) -0.0048(11) C25 0.0253(14) 0.0468(16) 0.0280(14) 0.0122(12) 0.0067(12) -0.0048(12) C26 0.0313(15) 0.0264(14) 0.0546(19) 0.0099(13) 0.0124(14) -0.0002(12) C27 0.0251(14) 0.0293(14) 0.0319(14) -0.0072(11) 0.0054(11) -0.0066(11) C28 0.0319(14) 0.0238(13) 0.0248(13) -0.0017(10) 0.0109(11) 0.0040(10) C29 0.0423(16) 0.0241(13) 0.0252(14) -0.0038(10) 0.0147(12) 0.0000(11) C30 0.0254(13) 0.0331(14) 0.0224(13) -0.0056(10) 0.0080(11) -0.0017(11) C31 0.0304(14) 0.0264(13) 0.0230(13) 0.0004(10) 0.0092(11) 0.0014(11) C32 0.054(2) 0.0385(17) 0.0443(19) -0.0015(14) 0.0027(16) -0.0014(15) C33 0.055(2) 0.0275(15) 0.0336(16) 0.0049(12) -0.0003(15) -0.0054(13) C34 0.0492(19) 0.0227(13) 0.0347(16) 0.0030(12) -0.0045(14) -0.0041(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 _geom_angle_publ_flag Cnt1 Sm1 Cnt1' 142.1 . . ? Cnt1 Sm1 N1 107.2 . . ? Cnt1 Sm1 N1' 109.3 . . ? N1 Sm1 N1 30.83(9) . 2_655 ? N1 Sm1 C2 85.51(7) . . ? N1 Sm1 C2 93.22(7) 2_655 . ? N1 Sm1 C2 93.22(7) . 2_655 ? N1 Sm1 C2 85.51(7) 2_655 2_655 ? C2 Sm1 C2 178.69(10) . 2_655 ? N1 Sm1 C1 111.93(7) . . ? N1 Sm1 C1 123.91(7) 2_655 . ? C2 Sm1 C1 30.68(7) . . ? C2 Sm1 C1 150.59(7) 2_655 . ? N1 Sm1 C1 123.91(7) . 2_655 ? N1 Sm1 C1 111.93(7) 2_655 2_655 ? C2 Sm1 C1 150.59(7) . 2_655 ? C2 Sm1 C1 30.68(7) 2_655 2_655 ? C1 Sm1 C1 122.23(10) . 2_655 ? N1 Sm1 C3 81.29(7) . 2_655 ? N1 Sm1 C3 89.46(7) 2_655 2_655 ? C2 Sm1 C3 149.32(8) . 2_655 ? C2 Sm1 C3 30.46(8) 2_655 2_655 ? C1 Sm1 C3 136.01(8) . 2_655 ? C1 Sm1 C3 50.29(7) 2_655 2_655 ? N1 Sm1 C3 89.46(7) . . ? N1 Sm1 C3 81.29(7) 2_655 . ? C2 Sm1 C3 30.46(8) . . ? C2 Sm1 C3 149.32(8) 2_655 . ? C1 Sm1 C3 50.29(7) . . ? C1 Sm1 C3 136.01(8) 2_655 . ? C3 Sm1 C3 170.42(11) 2_655 . ? N1 Sm1 C4 118.31(7) . . ? N1 Sm1 C4 102.32(7) 2_655 . ? C2 Sm1 C4 50.16(8) . . ? C2 Sm1 C4 130.45(8) 2_655 . ? C1 Sm1 C4 50.12(7) . . ? C1 Sm1 C4 107.26(8) 2_655 . ? C3 Sm1 C4 157.53(8) 2_655 . ? C3 Sm1 C4 30.17(8) . . ? N1 Sm1 C4 102.32(7) . 2_655 ? N1 Sm1 C4 118.31(7) 2_655 2_655 ? C2 Sm1 C4 130.45(8) . 2_655 ? C2 Sm1 C4 50.16(8) 2_655 2_655 ? C1 Sm1 C4 107.26(7) . 2_655 ? C1 Sm1 C4 50.12(7) 2_655 2_655 ? C3 Sm1 C4 30.17(8) 2_655 2_655 ? C3 Sm1 C4 157.53(8) . 2_655 ? C4 Sm1 C4 138.21(12) . 2_655 ? N1 Sm1 C5 130.35(7) . 2_655 ? N1 Sm1 C5 135.21(7) 2_655 2_655 ? C2 Sm1 C5 131.00(7) . 2_655 ? C2 Sm1 C5 50.21(7) 2_655 2_655 ? C1 Sm1 C5 100.52(7) . 2_655 ? C1 Sm1 C5 30.39(7) 2_655 2_655 ? C3 Sm1 C5 49.83(7) 2_655 2_655 ? C3 Sm1 C5 139.69(8) . 2_655 ? C4 Sm1 C5 111.31(8) . 2_655 ? C4 Sm1 C5 30.07(7) 2_655 2_655 ? N1 Sm1 C5 135.21(7) . . ? N1 Sm1 C5 130.35(7) 2_655 . ? C2 Sm1 C5 50.21(7) . . ? C2 Sm1 C5 131.00(7) 2_655 . ? C1 Sm1 C5 30.39(7) . . ? C1 Sm1 C5 100.52(7) 2_655 . ? C3 Sm1 C5 139.69(8) 2_655 . ? C3 Sm1 C5 49.83(7) . . ? C4 Sm1 C5 30.07(7) . . ? C4 Sm1 C5 111.31(8) 2_655 . ? C5 Sm1 C5 90.51(10) 2_655 . ? N1 N1 B1 118.04(11) 2_655 . ? N1 N1 Sm1 74.59(4) 2_655 . ? B1 N1 Sm1 167.37(14) . . ? C5 C1 C2 107.9(2) . . ? C5 C1 C6 126.0(2) . . ? C2 C1 C6 126.0(2) . . ? C5 C1 Sm1 76.50(13) . . ? C2 C1 Sm1 74.52(13) . . ? C6 C1 Sm1 116.72(16) . . ? C3 C2 C1 107.9(2) . . ? C3 C2 C7 126.1(2) . . ? C1 C2 C7 125.9(3) . . ? C3 C2 Sm1 75.97(14) . . ? C1 C2 Sm1 74.80(13) . . ? C7 C2 Sm1 117.19(16) . . ? C4 C3 C2 107.9(2) . . ? C4 C3 C8 126.5(3) . . ? C2 C3 C8 125.3(3) . . ? C4 C3 Sm1 75.14(13) . . ? C2 C3 Sm1 73.56(13) . . ? C8 C3 Sm1 121.28(16) . . ? C5 C4 C3 108.4(2) . . ? C5 C4 C9 125.9(3) . . ? C3 C4 C9 125.5(3) . . ? C5 C4 Sm1 75.38(13) . . ? C3 C4 Sm1 74.69(13) . . ? C9 C4 Sm1 119.94(17) . . ? C4 C5 C1 107.8(2) . . ? C4 C5 C10 125.3(3) . . ? C1 C5 C10 126.3(3) . . ? C4 C5 Sm1 74.56(13) . . ? C1 C5 Sm1 73.11(13) . . ? C10 C5 Sm1 124.96(17) . . ? C13 C12 C17 118.8(2) . . ? C13 C12 B1 126.9(2) . . ? C17 C12 B1 114.3(2) . . ? C14 C13 C12 121.2(2) . . ? C15 C14 C13 119.9(2) . . ? C14 C15 C16 119.9(2) . . ? C15 C16 C17 121.1(2) . . ? C16 C17 C12 119.1(2) . . ? C16 C17 B1 126.6(2) . 2_655 ? C12 C17 B1 114.30(19) . 2_655 ? N1 B1 C11 108.45(18) . . ? N1 B1 C17 102.12(18) . 2_655 ? C11 B1 C17 118.6(2) . 2_655 ? N1 B1 C12 101.84(18) . . ? C11 B1 C12 119.0(2) . . ? C17 B1 C12 104.34(18) 2_655 . ? Cnt2 Sm2 Cnt2' 139.7 . . ? Cnt2 Sm2 O1 104.1 . . ? Cnt2 Sm2 O1' 103.3 . . ? O1 Sm2 O1 93.15(8) . 2_655 ? O1 Sm2 C18 100.91(6) . . ? O1 Sm2 C18 77.94(6) 2_655 . ? O1 Sm2 C18 77.94(6) . 2_655 ? O1 Sm2 C18 100.91(6) 2_655 2_655 ? C18 Sm2 C18 178.36(9) . 2_655 ? O1 Sm2 C22 91.28(6) . 2_655 ? O1 Sm2 C22 127.86(7) 2_655 2_655 ? C18 Sm2 C22 151.11(7) . 2_655 ? C18 Sm2 C22 30.43(7) 2_655 2_655 ? O1 Sm2 C22 127.86(7) . . ? O1 Sm2 C22 91.28(6) 2_655 . ? C18 Sm2 C22 30.43(7) . . ? C18 Sm2 C22 151.10(7) 2_655 . ? C22 Sm2 C22 124.88(10) 2_655 . ? O1 Sm2 C20 88.06(7) . . ? O1 Sm2 C20 127.09(7) 2_655 . ? C18 Sm2 C20 50.15(7) . . ? C18 Sm2 C20 130.75(7) 2_655 . ? C22 Sm2 C20 104.96(7) 2_655 . ? C22 Sm2 C20 50.12(8) . . ? O1 Sm2 C20 127.09(7) . 2_655 ? O1 Sm2 C20 88.06(7) 2_655 2_655 ? C18 Sm2 C20 130.75(7) . 2_655 ? C18 Sm2 C20 50.14(7) 2_655 2_655 ? C22 Sm2 C20 50.11(8) 2_655 2_655 ? C22 Sm2 C20 104.96(7) . 2_655 ? C20 Sm2 C20 131.08(10) . 2_655 ? O1 Sm2 C19 98.59(6) . 2_655 ? O1 Sm2 C19 77.85(6) 2_655 2_655 ? C18 Sm2 C19 149.55(7) . 2_655 ? C18 Sm2 C19 30.30(7) 2_655 2_655 ? C22 Sm2 C19 50.15(7) 2_655 2_655 ? C22 Sm2 C19 132.99(7) . 2_655 ? C20 Sm2 C19 154.03(8) . 2_655 ? C20 Sm2 C19 30.44(7) 2_655 2_655 ? O1 Sm2 C19 77.85(6) . . ? O1 Sm2 C19 98.59(6) 2_655 . ? C18 Sm2 C19 30.30(7) . . ? C18 Sm2 C19 149.55(7) 2_655 . ? C22 Sm2 C19 133.00(8) 2_655 . ? C22 Sm2 C19 50.15(7) . . ? C20 Sm2 C19 30.44(7) . . ? C20 Sm2 C19 154.03(8) 2_655 . ? C19 Sm2 C19 174.90(10) 2_655 . ? O1 Sm2 C21 121.57(6) . 2_655 ? O1 Sm2 C21 118.24(7) 2_655 2_655 ? C18 Sm2 C21 131.48(7) . 2_655 ? C18 Sm2 C21 50.09(7) 2_655 2_655 ? C22 Sm2 C21 30.33(7) 2_655 2_655 ? C22 Sm2 C21 101.08(7) . 2_655 ? C20 Sm2 C21 105.29(8) . 2_655 ? C20 Sm2 C21 30.23(7) 2_655 2_655 ? C19 Sm2 C21 50.05(7) 2_655 2_655 ? C19 Sm2 C21 134.96(7) . 2_655 ? O1 Sm2 C21 118.24(7) . . ? O1 Sm2 C21 121.57(6) 2_655 . ? C18 Sm2 C21 50.09(7) . . ? C18 Sm2 C21 131.48(7) 2_655 . ? C22 Sm2 C21 101.08(7) 2_655 . ? C22 Sm2 C21 30.33(7) . . ? C20 Sm2 C21 30.23(7) . . ? C20 Sm2 C21 105.29(8) 2_655 . ? C19 Sm2 C21 134.95(7) 2_655 . ? C19 Sm2 C21 50.06(7) . . ? C21 Sm2 C21 87.06(10) 2_655 . ? C31 O1 C28 108.84(17) . . ? C31 O1 Sm2 120.06(13) . . ? C28 O1 Sm2 131.11(13) . . ? C19 C18 C22 108.1(2) . . ? C19 C18 C23 123.6(2) . . ? C22 C18 C23 127.9(2) . . ? C19 C18 Sm2 75.10(13) . . ? C22 C18 Sm2 74.90(13) . . ? C23 C18 Sm2 121.84(15) . . ? C18 C19 C20 107.9(2) . . ? C18 C19 C24 124.2(2) . . ? C20 C19 C24 127.6(2) . . ? C18 C19 Sm2 74.60(13) . . ? C20 C19 Sm2 74.71(14) . . ? C24 C19 Sm2 121.65(15) . . ? C21 C20 C19 108.0(2) . . ? C21 C20 C25 124.7(2) . . ? C19 C20 C25 126.8(2) . . ? C21 C20 Sm2 75.10(14) . . ? C19 C20 Sm2 74.85(13) . . ? C25 C20 Sm2 122.37(17) . . ? C20 C21 C22 108.2(2) . . ? C20 C21 C26 125.0(2) . . ? C22 C21 C26 125.1(2) . . ? C20 C21 Sm2 74.67(13) . . ? C22 C21 Sm2 74.56(13) . . ? C26 C21 Sm2 128.79(17) . . ? C21 C22 C18 107.8(2) . . ? C21 C22 C27 124.4(2) . . ? C18 C22 C27 127.3(2) . . ? C21 C22 Sm2 75.10(13) . . ? C18 C22 Sm2 74.67(13) . . ? C27 C22 Sm2 122.76(17) . . ? O1 C28 C29 105.06(19) . . ? C28 C29 C30 103.3(2) . . ? C31 C30 C29 101.1(2) . . ? O1 C31 C30 105.03(19) . . ? C34 C33 C32 113.2(2) . . ? C33 C34 C34 113.7(3) . 5_656 ? 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 Sm1 Cnt1 2.416 . ? Sm1 N1 2.3560(19) . ? Sm1 N1 2.3560(19) 2_655 ? Sm1 C2 2.675(2) . ? Sm1 C2 2.675(2) 2_655 ? Sm1 C1 2.679(2) . ? Sm1 C1 2.679(2) 2_655 ? Sm1 C3 2.706(2) 2_655 ? Sm1 C3 2.706(2) . ? Sm1 C4 2.712(2) . ? Sm1 C4 2.712(2) 2_655 ? Sm1 C5 2.722(2) 2_655 ? Sm1 C5 2.722(2) . ? N1 N1 1.252(4) 2_655 ? N1 B1 1.598(3) . ? C1 C5 1.416(3) . ? C1 C2 1.416(3) . ? C1 C6 1.502(3) . ? C2 C3 1.414(4) . ? C2 C7 1.502(3) . ? C3 C4 1.410(4) . ? C3 C8 1.507(4) . ? C4 C5 1.409(4) . ? C4 C9 1.510(4) . ? C5 C10 1.507(4) . ? C11 B1 1.620(3) . ? C12 C13 1.400(3) . ? C12 C17 1.413(3) . ? C12 B1 1.631(3) . ? C13 C14 1.387(4) . ? C14 C15 1.381(4) . ? C15 C16 1.391(4) . ? C16 C17 1.394(3) . ? C17 B1 1.628(3) 2_655 ? B1 C17 1.628(3) 2_655 ? Sm2 Cnt2 2.429 . ? Sm2 O1 2.4145(16) . ? Sm2 O1 2.4145(16) 2_655 ? Sm2 C18 2.708(2) . ? Sm2 C18 2.708(2) 2_655 ? Sm2 C22 2.711(2) 2_655 ? Sm2 C22 2.711(2) . ? Sm2 C20 2.712(2) . ? Sm2 C20 2.712(2) 2_655 ? Sm2 C19 2.714(2) 2_655 ? Sm2 C19 2.714(2) . ? Sm2 C21 2.718(2) 2_655 ? Sm2 C21 2.718(2) . ? O1 C31 1.460(3) . ? O1 C28 1.469(3) . ? C18 C19 1.417(3) . ? C18 C22 1.422(3) . ? C18 C23 1.502(3) . ? C19 C20 1.425(3) . ? C19 C24 1.501(3) . ? C20 C21 1.416(3) . ? C20 C25 1.508(3) . ? C21 C22 1.420(3) . ? C21 C26 1.504(3) . ? C22 C27 1.504(3) . ? C28 C29 1.510(3) . ? C29 C30 1.520(3) . ? C30 C31 1.509(3) . ? C32 C33 1.530(5) . ? C33 C34 1.509(4) . ? C34 C34 1.530(6) 5_656 ?