#------------------------------------------------------------------------------ #$Date: 2026-06-16 23:55:32 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306579 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721134.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_7721134 loop_ _publ_author_name 'Hill, Michael' 'Pearce, Kyle' 'Liu, Han-Ying' 'McMullin, Claire Louise' _publ_section_title ; A Strontium Alumanyl ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT01406B _journal_year 2026 _chemical_formula_moiety 'C53 H61 B N2 Sr, 1[C7H8]' _chemical_formula_sum 'C60 H69 B N2 Sr' _chemical_formula_weight 916.60 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2023-12-11 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2026-04-23 deposited with the CCDC. 2026-06-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.21270(10) _cell_length_b 24.28980(10) _cell_length_c 25.9560(2) _cell_measurement_reflns_used 36583 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 72.8640 _cell_measurement_theta_min 4.0020 _cell_volume 10221.56(11) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1150 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0577 _diffrn_reflns_av_unetI/netI 0.0292 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 102995 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.947 _diffrn_reflns_theta_min 3.405 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.747 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68142 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.191 _exptl_crystal_description block _exptl_crystal_F_000 3888 _exptl_crystal_size_max 0.229 _exptl_crystal_size_mid 0.136 _exptl_crystal_size_min 0.063 _refine_diff_density_max 0.284 _refine_diff_density_min -0.451 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 528 _refine_ls_number_reflns 10169 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.0336 _refine_ls_R_factor_gt 0.0289 _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^)+(0.0375P)^2^+2.0426P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0708 _refine_ls_wR_factor_ref 0.0732 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8989 _reflns_number_total 10169 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01406b2.cif _cod_data_source_block s23msh118 _cod_database_code 7721134 _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 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C7(H7), C10(H10), C24(H24), C27(H27) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C20(H20), C21(H21), C22(H22), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53) 2.c Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B, H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL s23msh118 CELL 1.54184 16.2127 24.2898 25.956 90 90 90 ZERR 8 0.0001 0.0001 0.0002 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H B N Sr UNIT 480 552 8 16 8 L.S. 16 0 0 PLAN 3 TEMP -123 CONF FREE Sr1 C16 FREE Sr1 C15 FREE Sr1 C13 BOND list 4 MORE -1 BOND $H fmap 2 53 acta ABIN OMIT 0 2 0 OMIT 1 3 1 REM REM REM WGHT 0.037500 2.042600 FVAR 1.66584 SR1 5 0.417535 0.405454 0.800778 11.00000 0.01952 0.01577 = 0.02414 -0.00048 0.00032 0.00237 N1 4 0.353023 0.492316 0.771666 11.00000 0.01816 0.01786 = 0.02200 -0.00013 -0.00063 0.00179 N2 4 0.392188 0.444159 0.887180 11.00000 0.02361 0.02157 = 0.02292 0.00109 -0.00138 0.00086 C1 1 0.300207 0.512674 0.731892 11.00000 0.01845 0.01848 = 0.02378 0.00246 -0.00122 -0.00180 C2 1 0.302626 0.490280 0.681767 11.00000 0.02186 0.02150 = 0.02459 0.00068 -0.00056 -0.00152 C3 1 0.246804 0.508780 0.644723 11.00000 0.02822 0.02613 = 0.02285 0.00040 -0.00241 -0.00426 AFIX 43 H3 2 0.248300 0.493395 0.611087 11.00000 -1.20000 AFIX 0 C4 1 0.189342 0.549068 0.656000 11.00000 0.02363 0.02514 = 0.02872 0.00617 -0.00701 -0.00314 AFIX 43 H4 2 0.151418 0.561046 0.630449 11.00000 -1.20000 AFIX 0 C5 1 0.187638 0.571715 0.704773 11.00000 0.02140 0.01970 = 0.03295 0.00318 -0.00253 0.00096 AFIX 43 H5 2 0.148469 0.599642 0.712389 11.00000 -1.20000 AFIX 0 C6 1 0.242215 0.554489 0.743184 11.00000 0.02027 0.01842 = 0.02699 0.00038 -0.00208 -0.00075 C7 1 0.367165 0.448651 0.665272 11.00000 0.02799 0.03112 = 0.02492 -0.00291 0.00007 0.00490 AFIX 13 H7 2 0.395379 0.434904 0.697025 11.00000 -1.20000 AFIX 0 C8 1 0.330711 0.399040 0.637308 11.00000 0.04536 0.03243 = 0.04310 -0.01067 -0.00078 0.00805 AFIX 137 H8A 2 0.285930 0.383358 0.657991 11.00000 -1.50000 H8B 2 0.373721 0.371222 0.632194 11.00000 -1.50000 H8C 2 0.309069 0.410677 0.603779 11.00000 -1.50000 AFIX 0 C9 1 0.432353 0.476295 0.631278 11.00000 0.03417 0.05172 = 0.04832 -0.00066 0.01229 0.00260 AFIX 137 H9A 2 0.405615 0.492653 0.601075 11.00000 -1.50000 H9B 2 0.472705 0.448771 0.620019 11.00000 -1.50000 H9C 2 0.460443 0.505147 0.650993 11.00000 -1.50000 AFIX 0 C10 1 0.234278 0.580069 0.796642 11.00000 0.02349 0.02581 = 0.02917 -0.00369 -0.00304 0.00471 AFIX 13 H10 2 0.282683 0.568024 0.817693 11.00000 -1.20000 AFIX 0 C11 1 0.156045 0.559227 0.822862 11.00000 0.03812 0.03928 = 0.03207 0.00019 0.00512 -0.00150 AFIX 137 H11A 2 0.107764 0.570599 0.802792 11.00000 -1.50000 H11B 2 0.152411 0.574734 0.857644 11.00000 -1.50000 H11C 2 0.157713 0.518960 0.824990 11.00000 -1.50000 AFIX 0 C12 1 0.234068 0.643238 0.794759 11.00000 0.04060 0.02687 = 0.04003 -0.00862 0.00247 0.00112 AFIX 137 H12A 2 0.283153 0.656139 0.776327 11.00000 -1.50000 H12B 2 0.234469 0.657891 0.829937 11.00000 -1.50000 H12C 2 0.184448 0.656009 0.776813 11.00000 -1.50000 AFIX 0 C13 1 0.410969 0.526029 0.790082 11.00000 0.01813 0.01789 = 0.02415 -0.00068 0.00128 0.00216 C14 1 0.438079 0.576293 0.759887 11.00000 0.02472 0.02661 = 0.03066 0.00673 -0.00256 -0.00654 AFIX 137 H14A 2 0.498246 0.579709 0.761599 11.00000 -1.50000 H14B 2 0.412555 0.609273 0.774680 11.00000 -1.50000 H14C 2 0.420961 0.572391 0.723860 11.00000 -1.50000 AFIX 0 C15 1 0.453097 0.518959 0.837399 11.00000 0.02051 0.01982 = 0.02575 -0.00046 -0.00245 -0.00275 H15 2 0.493102 0.546320 0.842269 11.00000 0.03513 C16 1 0.432490 0.491098 0.884256 11.00000 0.02277 0.02139 = 0.02333 -0.00083 -0.00362 0.00259 C17 1 0.461901 0.520970 0.932162 11.00000 0.05545 0.02953 = 0.02583 0.00054 -0.00948 -0.01086 AFIX 137 H17A 2 0.457499 0.496400 0.961983 11.00000 -1.50000 H17B 2 0.427685 0.553670 0.937851 11.00000 -1.50000 H17C 2 0.519524 0.532143 0.927609 11.00000 -1.50000 AFIX 0 C18 1 0.368347 0.422687 0.936321 11.00000 0.03032 0.02461 = 0.02062 0.00022 -0.00229 -0.00310 C19 1 0.294621 0.440767 0.959602 11.00000 0.03133 0.03242 = 0.02566 0.00230 -0.00060 0.00009 C20 1 0.270332 0.417181 1.006343 11.00000 0.03590 0.04943 = 0.02860 0.00561 0.00601 0.00293 AFIX 43 H20 2 0.221395 0.429760 1.022673 11.00000 -1.20000 AFIX 0 C21 1 0.316103 0.375977 1.029202 11.00000 0.04592 0.05067 = 0.02656 0.01357 0.00355 -0.00281 AFIX 43 H21 2 0.298513 0.360235 1.060854 11.00000 -1.20000 AFIX 0 C22 1 0.387680 0.357712 1.005825 11.00000 0.04273 0.03552 = 0.02840 0.00927 -0.00432 0.00117 AFIX 43 H22 2 0.418605 0.329061 1.021559 11.00000 -1.20000 AFIX 0 C23 1 0.415416 0.380435 0.959682 11.00000 0.03254 0.02718 = 0.02423 0.00117 -0.00283 -0.00146 C24 1 0.238659 0.483658 0.935326 11.00000 0.03056 0.04051 = 0.03379 0.00667 0.00240 0.00631 AFIX 13 H24 2 0.263532 0.495542 0.901871 11.00000 -1.20000 AFIX 0 C25 1 0.153423 0.459302 0.924559 11.00000 0.03674 0.07112 = 0.05859 0.02474 -0.00536 -0.00227 AFIX 137 H25A 2 0.158514 0.429195 0.899626 11.00000 -1.50000 H25B 2 0.117326 0.487941 0.910457 11.00000 -1.50000 H25C 2 0.129799 0.445157 0.956693 11.00000 -1.50000 AFIX 0 C26 1 0.230010 0.534102 0.970013 11.00000 0.07320 0.05203 = 0.07096 -0.00837 -0.01311 0.02384 AFIX 137 H26A 2 0.203606 0.523369 1.002457 11.00000 -1.50000 H26B 2 0.196129 0.561898 0.952662 11.00000 -1.50000 H26C 2 0.284744 0.549414 0.977182 11.00000 -1.50000 AFIX 0 C27 1 0.494403 0.358971 0.935450 11.00000 0.03478 0.02845 = 0.02573 0.00237 -0.00508 0.00340 AFIX 13 H27 2 0.487513 0.361233 0.897223 11.00000 -1.20000 AFIX 0 C28 1 0.569773 0.393555 0.949607 11.00000 0.03594 0.04424 = 0.04234 -0.00698 -0.00114 -0.00046 AFIX 137 H28A 2 0.562591 0.431099 0.936530 11.00000 -1.50000 H28B 2 0.619225 0.377194 0.934213 11.00000 -1.50000 H28C 2 0.575851 0.394557 0.987160 11.00000 -1.50000 AFIX 0 C29 1 0.512424 0.298504 0.948826 11.00000 0.05371 0.03209 = 0.03638 0.00551 -0.00569 0.01154 AFIX 137 H29A 2 0.530933 0.295945 0.984689 11.00000 -1.50000 H29B 2 0.555672 0.284401 0.925987 11.00000 -1.50000 H29C 2 0.462157 0.276618 0.944331 11.00000 -1.50000 AFIX 0 C30 1 0.547315 0.323963 0.765320 11.00000 0.01460 0.01850 = 0.02928 -0.00245 0.00196 0.00259 C31 1 0.542515 0.359196 0.722397 11.00000 0.02164 0.02315 = 0.02758 -0.00147 0.00239 0.00144 AFIX 43 H31 2 0.520407 0.345341 0.691080 11.00000 -1.20000 AFIX 0 C32 1 0.569176 0.413913 0.724264 11.00000 0.02459 0.02374 = 0.03690 0.00380 0.00711 0.00050 AFIX 43 H32 2 0.565464 0.436311 0.694350 11.00000 -1.20000 AFIX 0 C33 1 0.601051 0.435754 0.769546 11.00000 0.02334 0.02055 = 0.04767 -0.00434 0.00819 -0.00446 AFIX 43 H33 2 0.618125 0.473133 0.771054 11.00000 -1.20000 AFIX 0 C34 1 0.607532 0.402123 0.812474 11.00000 0.01895 0.02574 = 0.03747 -0.00916 0.00130 -0.00276 AFIX 43 H34 2 0.629605 0.416402 0.843634 11.00000 -1.20000 AFIX 0 C35 1 0.581647 0.347108 0.810113 11.00000 0.01643 0.02189 = 0.03059 -0.00303 0.00075 0.00118 AFIX 43 H35 2 0.587512 0.324649 0.839853 11.00000 -1.20000 AFIX 0 C36 1 0.407850 0.282028 0.783608 11.00000 0.02005 0.01337 = 0.03268 -0.00212 -0.00462 -0.00284 C37 1 0.350238 0.304436 0.748444 11.00000 0.02439 0.02190 = 0.03567 -0.00177 -0.00773 -0.00122 AFIX 43 H37 2 0.361079 0.301848 0.712557 11.00000 -1.20000 AFIX 0 C38 1 0.277824 0.330276 0.764922 11.00000 0.02145 0.02948 = 0.05516 -0.00099 -0.01261 0.00130 AFIX 43 H38 2 0.240652 0.344886 0.740151 11.00000 -1.20000 AFIX 0 C39 1 0.259543 0.334862 0.816932 11.00000 0.01804 0.03183 = 0.05756 -0.00523 0.00195 0.00098 AFIX 43 H39 2 0.210798 0.353098 0.827948 11.00000 -1.20000 AFIX 0 C40 1 0.313675 0.312353 0.852654 11.00000 0.02568 0.02673 = 0.04232 -0.00273 0.00638 -0.00411 AFIX 43 H40 2 0.301659 0.314454 0.888423 11.00000 -1.20000 AFIX 0 C41 1 0.385979 0.286569 0.835780 11.00000 0.02272 0.01789 = 0.03333 0.00111 -0.00083 -0.00254 AFIX 43 H41 2 0.422064 0.271380 0.860871 11.00000 -1.20000 AFIX 0 C42 1 0.505837 0.234199 0.709259 11.00000 0.02906 0.01595 = 0.02653 0.00054 -0.00351 0.00097 C43 1 0.580160 0.234460 0.681521 11.00000 0.03044 0.03160 = 0.03313 -0.00500 -0.00091 0.00330 AFIX 43 H43 2 0.625395 0.254997 0.694631 11.00000 -1.20000 AFIX 0 C44 1 0.590029 0.205822 0.635638 11.00000 0.04386 0.04120 = 0.03363 -0.00486 0.00411 0.00983 AFIX 43 H44 2 0.641347 0.206960 0.618003 11.00000 -1.20000 AFIX 0 C45 1 0.525194 0.175635 0.615585 11.00000 0.06370 0.03349 = 0.02689 -0.00706 -0.00420 0.00572 AFIX 43 H45 2 0.531677 0.155735 0.584338 11.00000 -1.20000 AFIX 0 C46 1 0.450896 0.174825 0.641619 11.00000 0.05420 0.02820 = 0.02969 -0.00323 -0.00988 -0.01026 AFIX 43 H46 2 0.405786 0.154563 0.627976 11.00000 -1.20000 AFIX 0 C47 1 0.441630 0.203513 0.687750 11.00000 0.03785 0.02145 = 0.02839 0.00131 -0.00326 -0.00632 AFIX 43 H47 2 0.390074 0.202158 0.705098 11.00000 -1.20000 AFIX 0 C48 1 0.545542 0.221038 0.806358 11.00000 0.02419 0.01804 = 0.02574 -0.00386 -0.00302 0.00314 C49 1 0.631720 0.219471 0.812111 11.00000 0.02511 0.02500 = 0.03406 -0.00163 -0.00140 0.00388 AFIX 43 H49 2 0.664175 0.245791 0.794168 11.00000 -1.20000 AFIX 0 C50 1 0.671403 0.180863 0.843073 11.00000 0.02791 0.03501 = 0.04258 -0.00230 -0.00764 0.00920 AFIX 43 H50 2 0.729821 0.181187 0.845908 11.00000 -1.20000 AFIX 0 C51 1 0.625741 0.141988 0.869740 11.00000 0.04438 0.02987 = 0.03526 0.00308 -0.01108 0.01239 AFIX 43 H51 2 0.652385 0.115762 0.891194 11.00000 -1.20000 AFIX 0 C52 1 0.540561 0.141888 0.864680 11.00000 0.04212 0.02325 = 0.03225 0.00205 -0.00194 0.00181 AFIX 43 H52 2 0.508590 0.115346 0.882676 11.00000 -1.20000 AFIX 0 C53 1 0.501721 0.180513 0.833345 11.00000 0.02821 0.02076 = 0.03033 -0.00226 -0.00431 0.00182 AFIX 43 H53 2 0.443376 0.179359 0.830137 11.00000 -1.20000 AFIX 0 B1 3 0.501512 0.263345 0.765854 11.00000 0.02081 0.01543 = 0.02573 -0.00086 -0.00342 0.00043 HKLF 4 REM s23msh118 REM R1 = 0.0289 for 8989 Fo > 4sig(Fo) and 0.0336 for all 10169 data REM 528 parameters refined using 0 restraints END WGHT 0.0375 2.0426 REM Highest difference peak 0.284, deepest hole -0.451, 1-sigma level 0.049 Q1 1 0.4049 0.4403 0.7827 11.00000 0.05 0.28 Q2 1 0.4098 0.4401 0.8192 11.00000 0.05 0.27 Q3 1 0.2635 0.5428 0.9411 11.00000 0.05 0.27 ; _shelx_res_checksum 9869 _shelx_fab_file ; 0 0 2 286.4251 1.6130 0 0 4 179.4467 0.7708 0 0 6 50.2925 -0.2248 0 0 8 -26.7904 0.0323 0 0 10 -40.8860 0.2230 0 0 12 -29.6485 0.0431 0 0 14 -15.9119 -0.0915 0 0 16 -5.7833 -0.1179 0 0 18 -0.3808 -0.0273 0 0 20 0.7771 -0.0033 0 0 22 -1.2482 -0.0166 0 0 24 -2.2513 0.0218 0 0 26 -1.7637 -0.0483 0 0 28 -1.8383 -0.1338 0 0 30 -0.9704 -0.0445 0 0 32 -0.1120 0.2294 0 2 0 -263.3896 -0.1658 0 2 1 -12.5567 0.1402 0 2 2 -226.6265 -1.0138 0 2 3 -31.8698 -0.0753 0 2 4 -128.7772 -0.2949 0 2 5 -30.7419 0.0937 0 2 6 -22.9868 0.3103 0 2 7 -8.2191 0.2013 0 2 8 31.6381 0.0266 0 2 9 13.0504 -0.0660 0 2 10 36.4887 -0.0723 0 2 11 19.2543 -0.1920 0 2 12 24.4244 0.0165 0 2 13 17.1114 -0.1013 0 2 14 11.0811 -0.0088 0 2 15 12.0261 -0.0941 0 2 16 1.8402 -0.0117 0 2 17 4.4177 -0.0958 0 2 18 -1.9880 -0.0147 0 2 19 -1.5726 0.0220 0 2 20 -2.0699 0.0344 0 2 21 -2.1982 0.0673 0 2 22 0.4533 0.0417 0 2 23 -0.2665 -0.0307 0 2 24 1.9203 -0.0240 0 2 25 0.2356 -0.0376 0 2 26 1.6071 0.0284 0 2 27 0.7171 0.0289 0 2 28 1.6357 -0.0392 0 2 29 2.1577 0.0971 0 2 30 0.9043 -0.2921 0 2 31 1.7660 0.3290 0 2 32 0.0170 -0.2932 0 4 0 84.8470 0.1483 0 4 1 18.3529 -0.2353 0 4 2 64.6250 0.2088 0 4 3 46.9356 0.2760 0 4 4 18.3131 -0.0150 0 4 5 47.0727 0.0945 0 4 6 -18.0946 0.0276 0 4 7 17.1297 -0.2181 0 4 8 -24.1054 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-0.5757 17 6 15 0.3553 0.6146 17 7 1 -0.4180 0.5245 17 7 2 -0.9190 -0.5847 17 7 3 -1.1072 0.3129 17 7 4 -1.4364 -0.3031 17 7 5 -1.3474 0.1243 17 7 6 -1.0673 -0.0203 17 7 7 -1.0979 -0.1852 17 7 8 -0.0103 0.1147 17 7 9 -0.8134 -0.3931 17 7 10 0.8066 -0.1096 17 7 11 -0.5213 -0.1076 17 7 12 0.7696 -0.5444 17 7 13 -0.3885 0.2774 17 7 14 0.1651 -0.7629 17 7 15 -0.3822 0.1242 17 8 1 -1.4109 -0.9344 17 8 2 -0.3362 -0.0199 17 8 3 -0.7382 -0.4076 17 8 4 -1.0248 -0.0472 17 8 5 0.7130 0.1540 17 8 6 -2.2878 -0.0740 17 8 7 1.7295 0.3940 17 8 8 -3.4171 0.0287 17 8 9 1.2627 0.2276 17 8 10 -3.4774 0.1090 17 8 11 0.7594 -0.1152 17 8 12 -2.5406 0.1469 17 8 13 0.9898 -0.5450 17 8 14 -1.3070 0.3281 17 9 1 0.3327 -0.6155 17 9 2 0.4374 -0.7755 17 9 3 0.9015 -0.1935 17 9 4 0.2651 0.0076 17 9 5 1.5651 0.1398 17 9 6 -0.6145 0.2116 17 9 7 2.2041 0.4617 17 9 8 -1.2932 0.0538 17 9 9 2.4559 0.3991 17 9 10 -1.1401 0.1606 17 9 11 1.8616 -0.2452 17 9 12 -0.6280 0.1329 17 9 13 0.9321 -0.6784 17 9 14 -0.2647 -0.3361 17 10 1 3.0787 -0.1157 17 10 2 0.3327 0.6022 17 10 3 1.6825 0.0705 17 10 4 1.2049 -0.0355 17 10 5 -0.0788 -0.1097 17 10 6 1.9076 -0.1155 17 10 7 -1.1062 -0.2731 17 10 8 1.6400 -0.0120 17 10 9 -1.1979 -0.0749 17 10 10 1.0170 -0.1721 17 10 11 -1.1625 0.1256 17 10 12 0.6588 -0.4072 17 10 13 -0.9285 0.1245 17 11 1 1.4815 -1.0781 17 11 2 0.3602 0.4139 17 11 3 0.7130 -0.6525 17 11 4 0.8939 -0.3129 17 11 5 -0.6835 -0.1427 17 11 6 1.4055 -0.1720 17 11 7 -2.2150 0.2238 17 11 8 1.1063 0.1185 17 11 9 -2.9203 0.5906 17 11 10 0.2161 -0.2312 17 11 11 -2.2319 0.8038 17 11 12 -0.0567 -0.3584 17 12 1 -1.4355 0.6161 17 12 2 -0.5090 0.3134 17 12 3 -0.5391 0.2290 17 12 4 -1.1946 0.2954 17 12 5 0.2527 0.0212 17 12 6 -1.3284 -0.1362 17 12 7 0.5398 -0.2076 17 12 8 -0.6417 -0.1330 17 12 9 0.5243 -0.5629 17 12 10 -0.3163 0.2971 17 12 11 0.4910 -0.5433 17 13 1 -2.7031 -0.3293 17 13 2 -1.0071 0.3716 17 13 3 -1.3926 -0.4032 17 13 4 -1.6958 0.3223 17 13 5 0.3419 0.1153 17 13 6 -1.9147 -0.0810 17 13 7 1.3486 0.2999 17 13 8 -1.2416 -0.1355 17 13 9 1.4056 -0.1576 17 13 10 -0.1322 0.3954 17 14 1 -1.0127 0.5966 17 14 2 0.7670 -0.2830 17 14 3 -0.6774 0.1634 17 14 4 0.8694 0.0011 17 14 5 -0.2754 -0.0923 17 14 6 0.3847 0.3894 17 14 7 -0.1379 0.2955 17 14 8 -0.3177 0.0765 17 15 1 1.6070 0.8226 17 15 2 0.9512 0.0106 17 15 3 0.6651 0.2958 17 15 4 1.2948 -0.0509 17 15 5 -0.5000 -0.7300 17 15 6 1.1356 -0.0390 17 16 1 1.3299 -0.4262 18 0 0 -3.2383 -0.5220 18 0 2 -2.0694 -0.1527 18 0 4 0.0001 0.2213 18 0 6 0.9221 -0.0449 18 0 8 1.2150 -0.2876 18 0 10 1.7574 -0.1565 18 0 12 1.3331 -0.0606 18 0 14 0.1396 -0.0392 18 1 0 -0.7958 -0.0591 18 1 1 -0.1935 -0.2463 18 1 2 -0.7628 -0.2652 18 1 3 -0.4510 0.1411 18 1 4 -0.7541 -0.0533 18 1 5 -0.5672 0.2815 18 1 6 -1.0102 0.2185 18 1 7 -0.7619 0.1233 18 1 8 -1.3627 0.1284 18 1 9 -0.9873 0.0345 18 1 10 -1.4111 -0.1136 18 1 11 -1.0151 0.0539 18 1 12 -1.3941 -0.0985 18 1 13 -0.8564 0.1215 18 1 14 -1.2475 0.0595 18 2 0 1.2092 1.2088 18 2 1 -0.2309 -1.0174 18 2 2 0.5845 0.7171 18 2 3 -0.5967 -0.3035 18 2 4 -0.6197 -0.1450 18 2 5 -0.8180 -0.1133 18 2 6 -1.2836 -0.3808 18 2 7 -0.8756 -0.2243 18 2 8 -1.5273 -0.0144 18 2 9 -0.8979 -0.2374 18 2 10 -1.7200 0.2488 18 2 11 -1.0243 -0.1650 18 2 12 -1.1721 0.0057 18 2 13 -0.7678 0.1495 18 2 14 -0.3025 -0.3245 18 3 0 1.0853 -0.2347 18 3 1 0.1584 -0.0296 18 3 2 1.1499 0.0128 18 3 3 0.1493 0.0344 18 3 4 1.2575 -0.0233 18 3 5 -0.1673 0.0791 18 3 6 1.6040 -0.0851 18 3 7 0.0263 -0.1126 18 3 8 2.1526 0.0621 18 3 9 0.8584 -0.1868 18 3 10 2.0600 0.1304 18 3 11 1.4656 0.0054 18 3 12 1.2756 -0.0236 18 3 13 1.4509 0.0345 18 4 0 -0.5077 -1.0102 18 4 1 0.2799 -0.7655 18 4 2 -0.8006 -0.9191 18 4 3 1.0256 -0.6578 18 4 4 -1.1410 -0.4043 18 4 5 1.8419 0.0230 18 4 6 -0.9021 0.0770 18 4 7 1.9405 0.3541 18 4 8 -0.2154 0.1586 18 4 9 1.4339 0.0070 18 4 10 0.2760 0.0794 18 4 11 1.1684 -0.2902 18 4 12 0.1925 0.2695 18 4 13 0.6526 -0.1888 18 5 0 -1.4771 0.0761 18 5 1 0.3517 0.4752 18 5 2 -1.1608 0.3084 18 5 3 1.0833 0.0878 18 5 4 -0.5354 0.1693 18 5 5 1.6453 -0.2579 18 5 6 -0.4308 -0.2042 18 5 7 1.2789 -0.2154 18 5 8 -0.9549 -0.2850 18 5 9 -0.1630 -0.0939 18 5 10 -0.9973 -0.0530 18 5 11 -1.2360 -0.0447 18 5 12 -0.3118 0.0571 18 5 13 -0.9798 0.1347 18 6 0 0.0218 -1.2899 18 6 1 0.0443 0.4061 18 6 2 0.5110 -1.0389 18 6 3 -0.1128 0.0164 18 6 4 1.3276 -0.1615 18 6 5 -0.6150 -0.5537 18 6 6 1.4350 0.3257 18 6 7 -0.7953 -0.5412 18 6 8 0.8221 0.1036 18 6 9 -0.5783 0.0358 18 6 10 0.4102 -0.1174 18 6 11 -0.6256 0.3183 18 6 12 0.4990 0.0112 18 7 0 0.6891 0.2358 18 7 1 -0.4436 0.2273 18 7 2 0.1828 0.0369 18 7 3 -1.1600 0.1054 18 7 4 -0.4124 0.0690 18 7 5 -1.7017 -0.0619 18 7 6 0.0132 0.2078 18 7 7 -1.7859 -0.1008 18 7 8 0.8040 0.0616 18 7 9 -0.8652 -0.0535 18 7 10 0.7566 -0.1380 18 7 11 0.1492 -0.0397 18 7 12 0.1566 -0.0452 18 8 0 -1.3723 0.0928 18 8 1 0.2232 1.0831 18 8 2 -1.5009 0.2876 18 8 3 0.4044 0.6177 18 8 4 -1.8495 -0.2436 18 8 5 0.1312 0.1368 18 8 6 -2.0669 -0.3008 18 8 7 -0.5325 -0.1542 18 8 8 -1.8503 0.4527 18 8 9 -1.0663 -0.0628 18 8 10 -1.4114 0.6263 18 8 11 -0.8118 0.4870 18 9 0 -0.0695 0.2613 18 9 1 0.1302 -0.1267 18 9 2 0.4317 -0.0037 18 9 3 0.4790 0.0612 18 9 4 0.7854 -0.0238 18 9 5 0.9951 0.1636 18 9 6 -0.0171 0.1107 18 9 7 1.2653 0.0993 18 9 8 -0.8947 0.2296 18 9 9 0.8460 0.0840 18 9 10 -0.8774 0.2582 18 10 0 0.7428 1.4015 18 10 1 -0.0884 0.5192 18 10 2 0.4060 0.9433 18 10 3 -0.1089 0.0931 18 10 4 0.1418 0.5353 18 10 5 0.3060 -0.0409 18 10 6 0.4635 -0.4051 18 10 7 1.2336 0.1168 18 10 8 0.6821 -1.4518 18 10 9 1.8210 -0.1130 18 11 0 -2.4119 0.0312 18 11 1 0.0902 -0.2063 18 11 2 -2.0937 -0.0031 18 11 3 -0.2490 -0.2237 18 11 4 -1.0370 -0.1891 18 11 5 -0.8616 -0.0773 18 11 6 0.1593 -0.1848 18 11 7 -0.5796 0.0398 18 11 8 0.4832 -0.0052 18 12 0 -1.4873 0.4830 18 12 1 -0.0495 -1.7579 18 12 2 -0.8057 0.3848 18 12 3 -0.0841 -0.2003 18 12 4 0.0089 0.0550 18 12 5 -0.1189 0.5091 18 12 6 0.0015 0.2208 18 13 0 2.0805 -0.3971 18 13 1 -0.4714 0.0045 18 13 2 1.3930 0.0993 18 13 3 -0.4811 0.0174 19 0 2 -0.4285 0.0459 19 0 4 -0.3356 0.0576 19 0 6 0.5649 0.0477 19 0 8 1.8658 -0.0730 19 0 10 1.9953 -0.2251 19 1 1 0.1789 -0.1227 19 1 2 0.4119 -0.0807 19 1 3 -0.1538 0.1521 19 1 4 -0.1704 0.2575 19 1 5 -0.4905 0.1438 19 1 6 -1.0746 0.3879 19 1 7 -0.6061 -0.0559 19 1 8 -0.6187 -0.0137 19 1 9 -0.4383 -0.1548 19 1 10 0.8255 -0.3317 19 2 1 0.4177 -0.4640 19 2 2 0.2792 -0.2688 19 2 3 -0.0285 -0.2742 19 2 4 0.4868 -0.0217 19 2 5 -0.3220 -0.0585 19 2 6 0.2539 0.1846 19 2 7 -0.2021 0.0709 19 2 8 -0.5461 0.0958 19 2 9 -0.1254 0.0220 19 2 10 -0.8152 -0.0854 19 3 1 -0.0068 -0.2405 19 3 2 -0.3377 1.0025 19 3 3 1.0729 -0.1424 19 3 4 0.2498 0.1625 19 3 5 2.0270 0.1843 19 3 6 1.0565 -0.1962 19 3 7 2.2305 0.0629 19 3 8 0.9151 0.1693 19 3 9 1.7672 -0.2196 19 3 10 0.3102 0.4215 19 4 1 0.7552 -0.6519 19 4 2 -0.0873 0.1312 19 4 3 -0.0207 -0.5701 19 4 4 -0.1731 -0.1677 19 4 5 -0.8034 0.0490 19 4 6 -0.0406 -0.0194 19 4 7 -1.1653 0.1698 19 4 8 0.4140 0.3164 19 4 9 -0.8687 -0.0391 19 5 1 -0.7104 1.1781 19 5 2 -0.3585 -0.1135 19 5 3 -1.3542 0.6445 19 5 4 -1.2272 0.1711 19 5 5 -1.6780 -0.0764 19 5 6 -1.9259 -0.0948 19 5 7 -1.3741 -0.0874 19 5 8 -1.7181 -0.4104 19 5 9 -0.8507 0.0329 19 6 1 -0.9332 0.3410 19 6 2 -0.4342 -0.1625 19 6 3 -0.0742 0.0934 19 6 4 -0.5962 0.2961 19 6 5 0.4423 -0.0201 19 6 6 -0.7228 0.0926 19 6 7 0.3743 0.2815 19 6 8 -0.8028 -0.0897 19 7 1 1.2842 0.2489 19 7 2 0.1143 -0.2131 19 7 3 0.9207 0.3813 19 7 4 0.4790 0.3344 19 7 5 0.8342 0.2815 19 7 6 0.8546 1.0923 19 7 7 0.8374 -0.0558 19 8 1 0.6221 0.3817 19 8 2 1.1257 -0.0942 19 8 3 0.1112 0.4425 19 8 4 1.1011 -0.1613 19 8 5 -0.1874 -0.3960 19 8 6 0.8254 0.2290 19 9 1 0.1079 -0.7045 19 9 2 -0.2469 -0.5168 19 9 3 1.0551 -0.7487 19 9 4 -0.2785 -0.6618 20 0 0 0.0233 0.0338 20 0 2 0.0626 -0.1501 20 1 0 0.8419 0.5385 20 1 1 0.0518 1.6939 20 1 2 0.6201 -0.0924 20 1 3 0.0803 0.2575 20 2 0 0.8399 0.0746 20 2 1 0.1910 -1.4535 20 2 2 0.5266 -0.1288 20 3 0 -0.9256 1.1476 0 0 0 0.0 0.0 ; _shelx_fab_checksum 25431 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.41753(2) 0.40545(2) 0.80078(2) 0.01981(5) Uani 1 1 d . . . . . N1 N 0.35302(7) 0.49232(4) 0.77167(4) 0.0193(2) Uani 1 1 d . . . . . N2 N 0.39219(7) 0.44416(5) 0.88718(4) 0.0227(2) Uani 1 1 d . . . . . C1 C 0.30021(8) 0.51267(5) 0.73189(5) 0.0202(2) Uani 1 1 d . . . . . C2 C 0.30263(9) 0.49028(5) 0.68177(5) 0.0226(3) Uani 1 1 d . . . . . C3 C 0.24680(9) 0.50878(6) 0.64472(5) 0.0257(3) Uani 1 1 d . . . . . H3 H 0.2483 0.4934 0.6111 0.031 Uiso 1 1 calc R U . . . C4 C 0.18934(9) 0.54907(6) 0.65600(6) 0.0258(3) Uani 1 1 d . . . . . H4 H 0.1514 0.5610 0.6304 0.031 Uiso 1 1 calc R U . . . C5 C 0.18764(9) 0.57171(6) 0.70477(6) 0.0247(3) Uani 1 1 d . . . . . H5 H 0.1485 0.5996 0.7124 0.030 Uiso 1 1 calc R U . . . C6 C 0.24222(8) 0.55449(5) 0.74318(5) 0.0219(3) Uani 1 1 d . . . . . C7 C 0.36716(9) 0.44865(6) 0.66527(6) 0.0280(3) Uani 1 1 d . . . . . H7 H 0.3954 0.4349 0.6970 0.034 Uiso 1 1 calc R U . . . C8 C 0.33071(12) 0.39904(7) 0.63731(7) 0.0403(4) Uani 1 1 d . . . . . H8A H 0.2859 0.3834 0.6580 0.060 Uiso 1 1 calc R U . . . H8B H 0.3737 0.3712 0.6322 0.060 Uiso 1 1 calc R U . . . H8C H 0.3091 0.4107 0.6038 0.060 Uiso 1 1 calc R U . . . C9 C 0.43235(12) 0.47630(9) 0.63128(8) 0.0447(4) Uani 1 1 d . . . . . H9A H 0.4056 0.4927 0.6011 0.067 Uiso 1 1 calc R U . . . H9B H 0.4727 0.4488 0.6200 0.067 Uiso 1 1 calc R U . . . H9C H 0.4604 0.5051 0.6510 0.067 Uiso 1 1 calc R U . . . C10 C 0.23428(9) 0.58007(6) 0.79664(6) 0.0262(3) Uani 1 1 d . . . . . H10 H 0.2827 0.5680 0.8177 0.031 Uiso 1 1 calc R U . . . C11 C 0.15604(11) 0.55923(7) 0.82286(6) 0.0365(3) Uani 1 1 d . . . . . H11A H 0.1078 0.5706 0.8028 0.055 Uiso 1 1 calc R U . . . H11B H 0.1524 0.5747 0.8576 0.055 Uiso 1 1 calc R U . . . H11C H 0.1577 0.5190 0.8250 0.055 Uiso 1 1 calc R U . . . C12 C 0.23407(11) 0.64324(7) 0.79476(7) 0.0358(3) Uani 1 1 d . . . . . H12A H 0.2832 0.6561 0.7763 0.054 Uiso 1 1 calc R U . . . H12B H 0.2345 0.6579 0.8299 0.054 Uiso 1 1 calc R U . . . H12C H 0.1844 0.6560 0.7768 0.054 Uiso 1 1 calc R U . . . C13 C 0.41097(8) 0.52603(5) 0.79008(5) 0.0201(2) Uani 1 1 d . . . . . C14 C 0.43808(9) 0.57629(6) 0.75989(6) 0.0273(3) Uani 1 1 d . . . . . H14A H 0.4982 0.5797 0.7616 0.041 Uiso 1 1 calc R U . . . H14B H 0.4126 0.6093 0.7747 0.041 Uiso 1 1 calc R U . . . H14C H 0.4210 0.5724 0.7239 0.041 Uiso 1 1 calc R U . . . C15 C 0.45310(8) 0.51896(5) 0.83740(5) 0.0220(3) Uani 1 1 d . . . . . H15 H 0.4931(13) 0.5463(8) 0.8423(8) 0.035(5) Uiso 1 1 d . . . . . C16 C 0.43249(9) 0.49110(5) 0.88426(5) 0.0225(3) Uani 1 1 d . . . . . C17 C 0.46190(12) 0.52097(7) 0.93216(6) 0.0369(4) Uani 1 1 d . . . . . H17A H 0.4575 0.4964 0.9620 0.055 Uiso 1 1 calc R U . . . H17B H 0.4277 0.5537 0.9379 0.055 Uiso 1 1 calc R U . . . H17C H 0.5195 0.5321 0.9276 0.055 Uiso 1 1 calc R U . . . C18 C 0.36835(9) 0.42269(6) 0.93632(5) 0.0252(3) Uani 1 1 d . . . . . C19 C 0.29462(10) 0.44077(6) 0.95960(6) 0.0298(3) Uani 1 1 d . . . . . C20 C 0.27033(11) 0.41718(8) 1.00634(6) 0.0380(4) Uani 1 1 d . . . . . H20 H 0.2214 0.4298 1.0227 0.046 Uiso 1 1 calc R U . . . C21 C 0.31610(12) 0.37598(8) 1.02920(6) 0.0411(4) Uani 1 1 d . . . . . H21 H 0.2985 0.3602 1.0609 0.049 Uiso 1 1 calc R U . . . C22 C 0.38768(11) 0.35771(7) 1.00582(6) 0.0355(3) Uani 1 1 d . . . . . H22 H 0.4186 0.3291 1.0216 0.043 Uiso 1 1 calc R U . . . C23 C 0.41542(10) 0.38043(6) 0.95968(6) 0.0280(3) Uani 1 1 d . . . . . C24 C 0.23866(10) 0.48366(7) 0.93533(6) 0.0350(3) Uani 1 1 d . . . . . H24 H 0.2635 0.4955 0.9019 0.042 Uiso 1 1 calc R U . . . C25 C 0.15342(13) 0.45930(10) 0.92456(9) 0.0555(5) Uani 1 1 d . . . . . H25A H 0.1585 0.4292 0.8996 0.083 Uiso 1 1 calc R U . . . H25B H 0.1173 0.4879 0.9105 0.083 Uiso 1 1 calc R U . . . H25C H 0.1298 0.4452 0.9567 0.083 Uiso 1 1 calc R U . . . C26 C 0.23001(18) 0.53410(10) 0.97001(10) 0.0654(6) Uani 1 1 d . . . . . H26A H 0.2036 0.5234 1.0025 0.098 Uiso 1 1 calc R U . . . H26B H 0.1961 0.5619 0.9527 0.098 Uiso 1 1 calc R U . . . H26C H 0.2847 0.5494 0.9772 0.098 Uiso 1 1 calc R U . . . C27 C 0.49440(10) 0.35897(6) 0.93545(6) 0.0297(3) Uani 1 1 d . . . . . H27 H 0.4875 0.3612 0.8972 0.036 Uiso 1 1 calc R U . . . C28 C 0.56977(11) 0.39355(8) 0.94961(7) 0.0408(4) Uani 1 1 d . . . . . H28A H 0.5626 0.4311 0.9365 0.061 Uiso 1 1 calc R U . . . H28B H 0.6192 0.3772 0.9342 0.061 Uiso 1 1 calc R U . . . H28C H 0.5759 0.3946 0.9872 0.061 Uiso 1 1 calc R U . . . C29 C 0.51242(13) 0.29850(7) 0.94883(7) 0.0407(4) Uani 1 1 d . . . . . H29A H 0.5309 0.2959 0.9847 0.061 Uiso 1 1 calc R U . . . H29B H 0.5557 0.2844 0.9260 0.061 Uiso 1 1 calc R U . . . H29C H 0.4622 0.2766 0.9443 0.061 Uiso 1 1 calc R U . . . C30 C 0.54732(8) 0.32396(5) 0.76532(5) 0.0208(3) Uani 1 1 d . . . . . C31 C 0.54251(9) 0.35920(6) 0.72240(6) 0.0241(3) Uani 1 1 d . . . . . H31 H 0.5204 0.3453 0.6911 0.029 Uiso 1 1 calc R U . . . C32 C 0.56918(9) 0.41391(6) 0.72426(6) 0.0284(3) Uani 1 1 d . . . . . H32 H 0.5655 0.4363 0.6943 0.034 Uiso 1 1 calc R U . . . C33 C 0.60105(9) 0.43575(6) 0.76955(7) 0.0305(3) Uani 1 1 d . . . . . H33 H 0.6181 0.4731 0.7711 0.037 Uiso 1 1 calc R U . . . C34 C 0.60753(9) 0.40212(6) 0.81247(6) 0.0274(3) Uani 1 1 d . . . . . H34 H 0.6296 0.4164 0.8436 0.033 Uiso 1 1 calc R U . . . C35 C 0.58165(8) 0.34711(6) 0.81011(6) 0.0230(3) Uani 1 1 d . . . . . H35 H 0.5875 0.3246 0.8399 0.028 Uiso 1 1 calc R U . . . C36 C 0.40785(8) 0.28203(5) 0.78361(6) 0.0220(3) Uani 1 1 d . . . . . C37 C 0.35024(9) 0.30444(6) 0.74844(6) 0.0273(3) Uani 1 1 d . . . . . H37 H 0.3611 0.3018 0.7126 0.033 Uiso 1 1 calc R U . . . C38 C 0.27782(10) 0.33028(6) 0.76492(7) 0.0354(4) Uani 1 1 d . . . . . H38 H 0.2407 0.3449 0.7402 0.042 Uiso 1 1 calc R U . . . C39 C 0.25954(9) 0.33486(7) 0.81693(8) 0.0358(3) Uani 1 1 d . . . . . H39 H 0.2108 0.3531 0.8279 0.043 Uiso 1 1 calc R U . . . C40 C 0.31368(10) 0.31235(6) 0.85265(7) 0.0316(3) Uani 1 1 d . . . . . H40 H 0.3017 0.3145 0.8884 0.038 Uiso 1 1 calc R U . . . C41 C 0.38598(9) 0.28657(5) 0.83578(6) 0.0246(3) Uani 1 1 d . . . . . H41 H 0.4221 0.2714 0.8609 0.030 Uiso 1 1 calc R U . . . C42 C 0.50584(9) 0.23420(5) 0.70926(5) 0.0238(3) Uani 1 1 d . . . . . C43 C 0.58016(10) 0.23446(7) 0.68152(6) 0.0317(3) Uani 1 1 d . . . . . H43 H 0.6254 0.2550 0.6946 0.038 Uiso 1 1 calc R U . . . C44 C 0.59003(12) 0.20582(8) 0.63564(7) 0.0396(4) Uani 1 1 d . . . . . H44 H 0.6413 0.2070 0.6180 0.047 Uiso 1 1 calc R U . . . C45 C 0.52519(13) 0.17564(7) 0.61558(6) 0.0414(4) Uani 1 1 d . . . . . H45 H 0.5317 0.1557 0.5843 0.050 Uiso 1 1 calc R U . . . C46 C 0.45090(12) 0.17483(7) 0.64162(6) 0.0374(4) Uani 1 1 d . . . . . H46 H 0.4058 0.1546 0.6280 0.045 Uiso 1 1 calc R U . . . C47 C 0.44163(11) 0.20351(6) 0.68775(6) 0.0292(3) Uani 1 1 d . . . . . H47 H 0.3901 0.2022 0.7051 0.035 Uiso 1 1 calc R U . . . C48 C 0.54554(9) 0.22104(5) 0.80636(5) 0.0227(3) Uani 1 1 d . . . . . C49 C 0.63172(9) 0.21947(6) 0.81211(6) 0.0281(3) Uani 1 1 d . . . . . H49 H 0.6642 0.2458 0.7942 0.034 Uiso 1 1 calc R U . . . C50 C 0.67140(10) 0.18086(7) 0.84307(7) 0.0352(3) Uani 1 1 d . . . . . H50 H 0.7298 0.1812 0.8459 0.042 Uiso 1 1 calc R U . . . C51 C 0.62574(12) 0.14199(7) 0.86974(7) 0.0365(4) Uani 1 1 d . . . . . H51 H 0.6524 0.1158 0.8912 0.044 Uiso 1 1 calc R U . . . C52 C 0.54056(11) 0.14189(6) 0.86468(6) 0.0325(3) Uani 1 1 d . . . . . H52 H 0.5086 0.1153 0.8827 0.039 Uiso 1 1 calc R U . . . C53 C 0.50172(9) 0.18051(6) 0.83334(6) 0.0264(3) Uani 1 1 d . . . . . H53 H 0.4434 0.1794 0.8301 0.032 Uiso 1 1 calc R U . . . B1 B 0.50151(9) 0.26335(6) 0.76585(6) 0.0207(3) Uani 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 Sr1 0.01952(7) 0.01577(7) 0.02414(7) -0.00048(4) 0.00032(4) 0.00237(4) N1 0.0182(5) 0.0179(5) 0.0220(5) -0.0001(4) -0.0006(4) 0.0018(4) N2 0.0236(6) 0.0216(5) 0.0229(5) 0.0011(4) -0.0014(4) 0.0009(4) C1 0.0185(6) 0.0185(6) 0.0238(6) 0.0025(5) -0.0012(5) -0.0018(5) C2 0.0219(6) 0.0215(6) 0.0246(6) 0.0007(5) -0.0006(5) -0.0015(5) C3 0.0282(7) 0.0261(6) 0.0229(6) 0.0004(5) -0.0024(5) -0.0043(5) C4 0.0236(7) 0.0251(6) 0.0287(7) 0.0062(5) -0.0070(5) -0.0031(5) C5 0.0214(7) 0.0197(6) 0.0329(7) 0.0032(5) -0.0025(5) 0.0010(5) C6 0.0203(6) 0.0184(6) 0.0270(7) 0.0004(5) -0.0021(5) -0.0007(5) C7 0.0280(7) 0.0311(7) 0.0249(7) -0.0029(6) 0.0001(6) 0.0049(6) C8 0.0454(10) 0.0324(8) 0.0431(9) -0.0107(7) -0.0008(8) 0.0080(7) C9 0.0342(9) 0.0517(10) 0.0483(10) -0.0007(8) 0.0123(8) 0.0026(8) C10 0.0235(7) 0.0258(7) 0.0292(7) -0.0037(5) -0.0030(5) 0.0047(5) C11 0.0381(9) 0.0393(8) 0.0321(8) 0.0002(7) 0.0051(7) -0.0015(7) C12 0.0406(9) 0.0269(7) 0.0400(9) -0.0086(6) 0.0025(7) 0.0011(6) C13 0.0181(6) 0.0179(6) 0.0242(6) -0.0007(5) 0.0013(5) 0.0022(5) C14 0.0247(7) 0.0266(7) 0.0307(7) 0.0067(6) -0.0026(6) -0.0065(5) C15 0.0205(6) 0.0198(6) 0.0257(7) -0.0005(5) -0.0025(5) -0.0028(5) C16 0.0228(6) 0.0214(6) 0.0233(6) -0.0008(5) -0.0036(5) 0.0026(5) C17 0.0554(10) 0.0295(7) 0.0258(7) 0.0005(6) -0.0095(7) -0.0109(7) C18 0.0303(7) 0.0246(6) 0.0206(6) 0.0002(5) -0.0023(5) -0.0031(5) C19 0.0313(8) 0.0324(7) 0.0257(7) 0.0023(6) -0.0006(6) 0.0001(6) C20 0.0359(8) 0.0494(9) 0.0286(8) 0.0056(7) 0.0060(6) 0.0029(7) C21 0.0459(10) 0.0507(10) 0.0266(7) 0.0136(7) 0.0036(7) -0.0028(8) C22 0.0427(9) 0.0355(8) 0.0284(7) 0.0093(6) -0.0043(7) 0.0012(7) C23 0.0325(8) 0.0272(7) 0.0242(7) 0.0012(5) -0.0028(6) -0.0015(6) C24 0.0306(8) 0.0405(8) 0.0338(8) 0.0067(7) 0.0024(6) 0.0063(7) C25 0.0367(10) 0.0711(14) 0.0586(12) 0.0247(11) -0.0054(9) -0.0023(9) C26 0.0732(16) 0.0520(12) 0.0710(15) -0.0084(11) -0.0131(12) 0.0238(11) C27 0.0348(8) 0.0284(7) 0.0257(7) 0.0024(6) -0.0051(6) 0.0034(6) C28 0.0359(9) 0.0442(9) 0.0423(9) -0.0070(8) -0.0011(7) -0.0005(7) C29 0.0537(11) 0.0321(8) 0.0364(8) 0.0055(7) -0.0057(8) 0.0115(7) C30 0.0146(6) 0.0185(6) 0.0293(7) -0.0025(5) 0.0020(5) 0.0026(5) C31 0.0216(7) 0.0231(6) 0.0276(7) -0.0015(5) 0.0024(5) 0.0014(5) C32 0.0246(7) 0.0237(7) 0.0369(8) 0.0038(6) 0.0071(6) 0.0005(5) C33 0.0233(7) 0.0206(6) 0.0477(9) -0.0043(6) 0.0082(6) -0.0045(5) C34 0.0190(6) 0.0257(7) 0.0375(8) -0.0092(6) 0.0013(6) -0.0028(5) C35 0.0164(6) 0.0219(6) 0.0306(7) -0.0030(5) 0.0008(5) 0.0012(5) C36 0.0201(6) 0.0134(5) 0.0327(7) -0.0021(5) -0.0046(5) -0.0028(5) C37 0.0244(7) 0.0219(6) 0.0357(7) -0.0018(6) -0.0077(6) -0.0012(5) C38 0.0214(7) 0.0295(7) 0.0552(10) -0.0010(7) -0.0126(7) 0.0013(6) C39 0.0180(7) 0.0318(7) 0.0576(10) -0.0052(7) 0.0020(7) 0.0010(6) C40 0.0257(7) 0.0267(7) 0.0423(8) -0.0027(6) 0.0064(6) -0.0041(6) C41 0.0227(7) 0.0179(6) 0.0333(7) 0.0011(5) -0.0008(5) -0.0025(5) C42 0.0291(7) 0.0159(6) 0.0265(7) 0.0005(5) -0.0035(5) 0.0010(5) C43 0.0304(8) 0.0316(7) 0.0331(8) -0.0050(6) -0.0009(6) 0.0033(6) C44 0.0439(9) 0.0412(9) 0.0336(8) -0.0049(7) 0.0041(7) 0.0098(7) C45 0.0637(12) 0.0335(8) 0.0269(7) -0.0071(6) -0.0042(8) 0.0057(8) C46 0.0542(11) 0.0282(7) 0.0297(8) -0.0032(6) -0.0099(7) -0.0103(7) C47 0.0379(8) 0.0214(6) 0.0284(7) 0.0013(5) -0.0033(6) -0.0063(6) C48 0.0242(7) 0.0180(6) 0.0257(6) -0.0039(5) -0.0030(5) 0.0031(5) C49 0.0251(7) 0.0250(7) 0.0341(7) -0.0016(6) -0.0014(6) 0.0039(5) C50 0.0279(8) 0.0350(8) 0.0426(9) -0.0023(7) -0.0076(7) 0.0092(6) C51 0.0444(9) 0.0299(7) 0.0353(8) 0.0031(6) -0.0111(7) 0.0124(7) C52 0.0421(9) 0.0233(7) 0.0322(8) 0.0021(6) -0.0019(7) 0.0018(6) C53 0.0282(7) 0.0208(6) 0.0303(7) -0.0023(5) -0.0043(6) 0.0018(5) B1 0.0208(7) 0.0154(6) 0.0257(7) -0.0009(5) -0.0034(6) 0.0004(5) 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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -0.3528 1.8200 '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 N1 Sr1 C30 139.26(4) . . ? N1 Sr1 C31 112.78(4) . . ? N1 Sr1 C34 118.23(4) . . ? N1 Sr1 C35 142.78(4) . . ? N1 Sr1 C36 140.89(4) . . ? N1 Sr1 C37 113.85(4) . . ? N1 Sr1 C38 95.93(4) . . ? N1 Sr1 C39 99.39(4) . . ? N1 Sr1 C40 121.41(4) . . ? N1 Sr1 C41 145.32(4) . . ? N2 Sr1 N1 83.23(4) . . ? N2 Sr1 C30 129.83(4) . . ? N2 Sr1 C31 148.04(4) . . ? N2 Sr1 C34 94.97(4) . . ? N2 Sr1 C35 104.62(4) . . ? N2 Sr1 C36 120.10(4) . . ? N2 Sr1 C37 131.37(4) . . ? N2 Sr1 C38 112.42(5) . . ? N2 Sr1 C39 87.15(4) . . ? N2 Sr1 C40 78.12(4) . . ? N2 Sr1 C41 93.54(4) . . ? C30 Sr1 C31 26.59(4) . . ? C30 Sr1 C34 47.34(4) . . ? C30 Sr1 C36 49.19(4) . . ? C30 Sr1 C38 91.83(4) . . ? C30 Sr1 C39 104.63(4) . . ? C30 Sr1 C40 91.85(4) . . ? C30 Sr1 C41 65.88(4) . . ? C31 Sr1 C34 53.23(4) . . ? C31 Sr1 C39 115.42(4) . . ? C31 Sr1 C40 112.01(4) . . ? C34 Sr1 C39 142.33(4) . . ? C34 Sr1 C40 118.36(4) . . ? C35 Sr1 C30 26.85(4) . . ? C35 Sr1 C31 45.89(4) . . ? C35 Sr1 C34 26.45(4) . . ? C35 Sr1 C36 66.07(4) . . ? C35 Sr1 C38 113.37(4) . . ? C35 Sr1 C39 117.09(4) . . ? C35 Sr1 C40 95.76(4) . . ? C35 Sr1 C41 71.47(4) . . ? C36 Sr1 C31 64.99(4) . . ? C36 Sr1 C34 92.30(4) . . ? C36 Sr1 C38 47.66(4) . . ? C36 Sr1 C39 55.44(4) . . ? C36 Sr1 C40 47.19(4) . . ? C36 Sr1 C41 26.59(4) . . ? C37 Sr1 C30 65.31(4) . . ? C37 Sr1 C31 69.10(4) . . ? C37 Sr1 C34 112.56(4) . . ? C37 Sr1 C35 88.46(4) . . ? C37 Sr1 C36 27.07(4) . . ? C37 Sr1 C38 26.65(4) . . ? C37 Sr1 C39 46.60(4) . . ? C37 Sr1 C40 53.77(4) . . ? C37 Sr1 C41 46.07(4) . . ? C38 Sr1 C31 93.92(4) . . ? C38 Sr1 C34 138.76(4) . . ? C38 Sr1 C39 25.97(5) . . ? C38 Sr1 C40 45.50(5) . . ? C38 Sr1 C41 53.44(4) . . ? C39 Sr1 C40 25.74(5) . . ? C41 Sr1 C31 87.82(4) . . ? C41 Sr1 C34 96.44(4) . . ? C41 Sr1 C39 45.93(4) . . ? C41 Sr1 C40 26.09(4) . . ? C1 N1 Sr1 140.27(8) . . ? C13 N1 Sr1 96.68(8) . . ? C13 N1 C1 117.90(11) . . ? C16 N2 Sr1 101.25(9) . . ? C16 N2 C18 120.07(12) . . ? C18 N2 Sr1 135.77(9) . . ? C2 C1 N1 121.07(12) . . ? C2 C1 C6 119.10(12) . . ? C6 C1 N1 119.79(12) . . ? C1 C2 C7 122.45(12) . . ? C3 C2 C1 119.57(13) . . ? C3 C2 C7 117.89(13) . . ? C2 C3 H3 119.4 . . ? C4 C3 C2 121.29(13) . . ? C4 C3 H3 119.4 . . ? C3 C4 H4 120.3 . . ? C5 C4 C3 119.32(13) . . ? C5 C4 H4 120.3 . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.49(13) . . ? C6 C5 H5 119.3 . . ? C1 C6 C10 122.47(12) . . ? C5 C6 C1 119.21(13) . . ? C5 C6 C10 118.27(12) . . ? C2 C7 H7 107.8 . . ? C2 C7 C8 113.18(13) . . ? C2 C7 C9 110.26(13) . . ? C8 C7 H7 107.8 . . ? C8 C7 C9 109.84(14) . . ? C9 C7 H7 107.8 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 H10 108.2 . . ? C6 C10 C11 109.91(12) . . ? C6 C10 C12 112.23(12) . . ? C11 C10 H10 108.2 . . ? C11 C10 C12 110.12(13) . . ? C12 C10 H10 108.2 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 C14 120.86(12) . . ? N1 C13 C15 125.16(12) . . ? C15 C13 C14 113.97(12) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15 111.4(13) . . ? C13 C15 C16 132.99(13) . . ? C16 C15 H15 112.5(13) . . ? N2 C16 C15 125.06(13) . . ? N2 C16 C17 121.55(13) . . ? C15 C16 C17 113.40(12) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 N2 119.84(13) . . ? C19 C18 C23 119.96(14) . . ? C23 C18 N2 120.03(13) . . ? C18 C19 C24 122.86(14) . . ? C20 C19 C18 118.89(15) . . ? C20 C19 C24 118.22(15) . . ? C19 C20 H20 119.4 . . ? C21 C20 C19 121.25(16) . . ? C21 C20 H20 119.4 . . ? C20 C21 H21 120.2 . . ? C20 C21 C22 119.69(15) . . ? C22 C21 H21 120.2 . . ? C21 C22 H22 119.3 . . ? C21 C22 C23 121.40(15) . . ? C23 C22 H22 119.3 . . ? C18 C23 C27 121.74(13) . . ? C22 C23 C18 118.78(15) . . ? C22 C23 C27 119.48(14) . . ? C19 C24 H24 108.5 . . ? C19 C24 C25 110.51(15) . . ? C19 C24 C26 111.15(15) . . ? C25 C24 H24 108.5 . . ? C26 C24 H24 108.5 . . ? C26 C24 C25 109.59(18) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 H27 107.3 . . ? C23 C27 C28 112.71(13) . . ? C23 C27 C29 113.24(14) . . ? C28 C27 H27 107.3 . . ? C28 C27 C29 108.60(14) . . ? C29 C27 H27 107.3 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 Sr1 78.75(8) . . ? C31 C30 B1 121.66(12) . . ? C35 C30 Sr1 76.27(7) . . ? C35 C30 C31 115.68(12) . . ? C35 C30 B1 121.88(12) . . ? B1 C30 Sr1 105.54(8) . . ? Sr1 C31 H31 116.5 . . ? C30 C31 Sr1 74.67(8) . . ? C30 C31 H31 118.9 . . ? C32 C31 Sr1 80.44(8) . . ? C32 C31 C30 122.24(14) . . ? C32 C31 H31 118.9 . . ? Sr1 C32 H32 120.0 . . ? C31 C32 Sr1 73.75(8) . . ? C31 C32 H32 119.8 . . ? C33 C32 Sr1 77.47(9) . . ? C33 C32 C31 120.48(14) . . ? C33 C32 H32 119.8 . . ? Sr1 C33 H33 119.0 . . ? C32 C33 Sr1 77.21(9) . . ? C32 C33 H33 120.5 . . ? C34 C33 Sr1 74.26(8) . . ? C34 C33 C32 118.91(13) . . ? C34 C33 H33 120.5 . . ? Sr1 C34 H34 116.7 . . ? C33 C34 Sr1 80.23(9) . . ? C33 C34 H34 119.9 . . ? C33 C34 C35 120.27(14) . . ? C35 C34 Sr1 73.91(8) . . ? C35 C34 H34 119.9 . . ? Sr1 C35 H35 115.0 . . ? C30 C35 Sr1 76.87(7) . . ? C30 C35 H35 118.8 . . ? C34 C35 Sr1 79.64(8) . . ? C34 C35 C30 122.39(14) . . ? C34 C35 H35 118.8 . . ? C37 C36 Sr1 75.46(8) . . ? C37 C36 B1 122.21(13) . . ? C41 C36 Sr1 78.10(7) . . ? C41 C36 C37 115.16(13) . . ? C41 C36 B1 121.55(12) . . ? B1 C36 Sr1 105.37(7) . . ? Sr1 C37 H37 115.4 . . ? C36 C37 Sr1 77.47(8) . . ? C36 C37 H37 119.0 . . ? C38 C37 Sr1 78.48(9) . . ? C38 C37 C36 121.98(15) . . ? C38 C37 H37 119.0 . . ? Sr1 C38 H38 117.0 . . ? C37 C38 Sr1 74.87(8) . . ? C37 C38 H38 119.6 . . ? C39 C38 Sr1 79.27(9) . . ? C39 C38 C37 120.89(15) . . ? C39 C38 H38 119.6 . . ? Sr1 C39 H39 117.9 . . ? C38 C39 Sr1 74.75(9) . . ? C38 C39 H39 120.6 . . ? C38 C39 C40 118.90(15) . . ? C40 C39 Sr1 77.68(9) . . ? C40 C39 H39 120.6 . . ? Sr1 C40 H40 119.5 . . ? C39 C40 Sr1 76.58(9) . . ? C39 C40 H40 120.1 . . ? C39 C40 C41 119.78(16) . . ? C41 C40 Sr1 74.79(8) . . ? C41 C40 H40 120.1 . . ? Sr1 C41 H41 117.7 . . ? C36 C41 Sr1 75.31(7) . . ? C36 C41 H41 118.4 . . ? C40 C41 Sr1 79.12(8) . . ? C40 C41 C36 123.27(14) . . ? C40 C41 H41 118.4 . . ? C43 C42 B1 119.77(13) . . ? C47 C42 C43 115.92(14) . . ? C47 C42 B1 124.00(14) . . ? C42 C43 H43 118.8 . . ? C44 C43 C42 122.45(16) . . ? C44 C43 H43 118.8 . . ? C43 C44 H44 120.0 . . ? C45 C44 C43 120.05(17) . . ? C45 C44 H44 120.0 . . ? C44 C45 H45 120.5 . . ? C46 C45 C44 119.09(15) . . ? C46 C45 H45 120.5 . . ? C45 C46 H46 119.8 . . ? C45 C46 C47 120.48(16) . . ? C47 C46 H46 119.8 . . ? C42 C47 H47 119.0 . . ? C46 C47 C42 122.00(16) . . ? C46 C47 H47 119.0 . . ? C49 C48 B1 121.30(13) . . ? C53 C48 C49 115.58(13) . . ? C53 C48 B1 122.80(13) . . ? C48 C49 H49 118.7 . . ? C50 C49 C48 122.60(15) . . ? C50 C49 H49 118.7 . . ? C49 C50 H50 120.0 . . ? C51 C50 C49 120.03(15) . . ? C51 C50 H50 120.0 . . ? C50 C51 H51 120.5 . . ? C50 C51 C52 119.07(14) . . ? C52 C51 H51 120.5 . . ? C51 C52 H52 119.9 . . ? C51 C52 C53 120.29(15) . . ? C53 C52 H52 119.9 . . ? C48 C53 H53 118.8 . . ? C52 C53 C48 122.41(15) . . ? C52 C53 H53 118.8 . . ? C30 B1 C36 99.85(10) . . ? C42 B1 C30 111.12(11) . . ? C42 B1 C36 114.21(11) . . ? C42 B1 C48 106.71(10) . . ? C48 B1 C30 111.72(11) . . ? C48 B1 C36 113.28(12) . . ? 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 Sr1 N1 2.4732(11) . ? Sr1 N2 2.4662(12) . ? Sr1 C30 3.0319(12) . ? Sr1 C31 3.0834(14) . ? Sr1 C34 3.0963(14) . ? Sr1 C35 3.0243(13) . ? Sr1 C36 3.0350(12) . ? Sr1 C37 3.0094(14) . ? Sr1 C38 3.0547(16) . ? Sr1 C39 3.1108(16) . ? Sr1 C40 3.1245(15) . ? Sr1 C41 3.0702(13) . ? N1 C1 1.4295(17) . ? N1 C13 1.3348(18) . ? N2 C16 1.3163(19) . ? N2 C18 1.4312(18) . ? C1 C2 1.411(2) . ? C1 C6 1.4148(19) . ? C2 C3 1.395(2) . ? C2 C7 1.5168(19) . ? C3 H3 0.9500 . ? C3 C4 1.382(2) . ? C4 H4 0.9500 . ? C4 C5 1.381(2) . ? C5 H5 0.9500 . ? C5 C6 1.397(2) . ? C6 C10 1.5258(19) . ? C7 H7 1.0000 . ? C7 C8 1.526(2) . ? C7 C9 1.532(2) . ? 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 H10 1.0000 . ? C10 C11 1.526(2) . ? C10 C12 1.535(2) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.5159(18) . ? C13 C15 1.4157(19) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15 0.94(2) . ? C15 C16 1.431(2) . ? C16 C17 1.517(2) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.410(2) . ? C18 C23 1.415(2) . ? C19 C20 1.398(2) . ? C19 C24 1.518(2) . ? C20 H20 0.9500 . ? C20 C21 1.380(3) . ? C21 H21 0.9500 . ? C21 C22 1.383(3) . ? C22 H22 0.9500 . ? C22 C23 1.393(2) . ? C23 C27 1.519(2) . ? C24 H24 1.0000 . ? C24 C25 1.529(3) . ? C24 C26 1.527(3) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27 1.0000 . ? C27 C28 1.528(2) . ? C27 C29 1.537(2) . ? 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 C31 1.407(2) . ? C30 C35 1.406(2) . ? C30 B1 1.6491(18) . ? C31 H31 0.9500 . ? C31 C32 1.398(2) . ? C32 H32 0.9500 . ? C32 C33 1.389(2) . ? C33 H33 0.9500 . ? C33 C34 1.386(2) . ? C34 H34 0.9500 . ? C34 C35 1.402(2) . ? C35 H35 0.9500 . ? C36 C37 1.415(2) . ? C36 C41 1.404(2) . ? C36 B1 1.651(2) . ? C37 H37 0.9500 . ? C37 C38 1.398(2) . ? C38 H38 0.9500 . ? C38 C39 1.387(3) . ? C39 H39 0.9500 . ? C39 C40 1.389(3) . ? C40 H40 0.9500 . ? C40 C41 1.399(2) . ? C41 H41 0.9500 . ? C42 C43 1.404(2) . ? C42 C47 1.397(2) . ? C42 B1 1.632(2) . ? C43 H43 0.9500 . ? C43 C44 1.388(2) . ? C44 H44 0.9500 . ? C44 C45 1.383(3) . ? C45 H45 0.9500 . ? C45 C46 1.381(3) . ? C46 H46 0.9500 . ? C46 C47 1.394(2) . ? C47 H47 0.9500 . ? C48 C49 1.406(2) . ? C48 C53 1.402(2) . ? C48 B1 1.6343(19) . ? C49 H49 0.9500 . ? C49 C50 1.393(2) . ? C50 H50 0.9500 . ? C50 C51 1.385(3) . ? C51 H51 0.9500 . ? C51 C52 1.387(3) . ? C52 H52 0.9500 . ? C52 C53 1.392(2) . ? C53 H53 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Sr1 N1 C1 C2 -33.6(2) . . . . ? Sr1 N1 C1 C6 143.89(11) . . . . ? Sr1 N1 C13 C14 141.02(11) . . . . ? Sr1 N1 C13 C15 -38.04(14) . . . . ? Sr1 N2 C16 C15 22.20(15) . . . . ? Sr1 N2 C16 C17 -157.74(12) . . . . ? Sr1 N2 C18 C19 -119.01(14) . . . . ? Sr1 N2 C18 C23 56.28(19) . . . . ? Sr1 C30 C31 C32 67.88(13) . . . . ? Sr1 C30 C35 C34 -68.50(12) . . . . ? Sr1 C30 B1 C36 2.13(11) . . . . ? Sr1 C30 B1 C42 123.01(10) . . . . ? Sr1 C30 B1 C48 -117.93(10) . . . . ? Sr1 C31 C32 C33 64.29(13) . . . . ? Sr1 C32 C33 C34 63.69(13) . . . . ? Sr1 C33 C34 C35 64.78(12) . . . . ? Sr1 C34 C35 C30 67.09(12) . . . . ? Sr1 C36 C37 C38 -67.68(13) . . . . ? Sr1 C36 C41 C40 66.09(13) . . . . ? Sr1 C36 B1 C30 -2.13(11) . . . . ? Sr1 C36 B1 C42 -120.76(9) . . . . ? Sr1 C36 B1 C48 116.80(9) . . . . ? Sr1 C37 C38 C39 -67.27(14) . . . . ? Sr1 C38 C39 C40 -66.23(14) . . . . ? Sr1 C39 C40 C41 -63.43(13) . . . . ? Sr1 C40 C41 C36 -64.22(12) . . . . ? N1 C1 C2 C3 176.10(12) . . . . ? N1 C1 C2 C7 -7.4(2) . . . . ? N1 C1 C6 C5 -176.21(12) . . . . ? N1 C1 C6 C10 1.1(2) . . . . ? N1 C13 C15 C16 -24.9(2) . . . . ? N2 C18 C19 C20 176.73(14) . . . . ? N2 C18 C19 C24 -1.3(2) . . . . ? N2 C18 C23 C22 -175.68(14) . . . . ? N2 C18 C23 C27 3.6(2) . . . . ? C1 N1 C13 C14 -18.73(19) . . . . ? C1 N1 C13 C15 162.20(13) . . . . ? C1 C2 C3 C4 0.5(2) . . . . ? C1 C2 C7 C8 132.22(15) . . . . ? C1 C2 C7 C9 -104.30(16) . . . . ? C1 C6 C10 C11 -106.39(15) . . . . ? C1 C6 C10 C12 130.71(14) . . . . ? C2 C1 C6 C5 1.38(19) . . . . ? C2 C1 C6 C10 178.70(12) . . . . ? C2 C3 C4 C5 0.5(2) . . . . ? C3 C2 C7 C8 -51.22(19) . . . . ? C3 C2 C7 C9 72.26(18) . . . . ? C3 C4 C5 C6 -0.6(2) . . . . ? C4 C5 C6 C1 -0.4(2) . . . . ? C4 C5 C6 C10 -177.80(13) . . . . ? C5 C6 C10 C11 70.96(16) . . . . ? C5 C6 C10 C12 -51.94(18) . . . . ? C6 C1 C2 C3 -1.5(2) . . . . ? C6 C1 C2 C7 175.05(13) . . . . ? C7 C2 C3 C4 -176.15(13) . . . . ? C13 N1 C1 C2 113.82(14) . . . . ? C13 N1 C1 C6 -68.64(17) . . . . ? C13 C15 C16 N2 37.3(2) . . . . ? C13 C15 C16 C17 -142.72(16) . . . . ? C14 C13 C15 C16 156.02(15) . . . . ? C16 N2 C18 C19 84.38(18) . . . . ? C16 N2 C18 C23 -100.33(16) . . . . ? C18 N2 C16 C15 -174.20(13) . . . . ? C18 N2 C16 C17 5.9(2) . . . . ? C18 C19 C20 C21 -1.5(3) . . . . ? C18 C19 C24 C25 118.67(18) . . . . ? C18 C19 C24 C26 -119.43(19) . . . . ? C18 C23 C27 C28 85.07(18) . . . . ? C18 C23 C27 C29 -151.15(14) . . . . ? C19 C18 C23 C22 -0.4(2) . . . . ? C19 C18 C23 C27 178.87(14) . . . . ? C19 C20 C21 C22 0.4(3) . . . . ? C20 C19 C24 C25 -59.4(2) . . . . ? C20 C19 C24 C26 62.5(2) . . . . ? C20 C21 C22 C23 0.7(3) . . . . ? C21 C22 C23 C18 -0.7(3) . . . . ? C21 C22 C23 C27 -179.96(16) . . . . ? C22 C23 C27 C28 -95.66(18) . . . . ? C22 C23 C27 C29 28.1(2) . . . . ? C23 C18 C19 C20 1.4(2) . . . . ? C23 C18 C19 C24 -176.60(15) . . . . ? C24 C19 C20 C21 176.67(17) . . . . ? C30 C31 C32 Sr1 -64.96(12) . . . . ? C30 C31 C32 C33 -0.7(2) . . . . ? C31 C30 C35 Sr1 70.10(11) . . . . ? C31 C30 C35 C34 1.61(19) . . . . ? C31 C30 B1 C36 -84.05(14) . . . . ? C31 C30 B1 C42 36.83(17) . . . . ? C31 C30 B1 C48 155.88(12) . . . . ? C31 C32 C33 Sr1 -62.39(13) . . . . ? C31 C32 C33 C34 1.3(2) . . . . ? C32 C33 C34 Sr1 -65.26(13) . . . . ? C32 C33 C34 C35 -0.5(2) . . . . ? C33 C34 C35 Sr1 -68.11(13) . . . . ? C33 C34 C35 C30 -1.0(2) . . . . ? C35 C30 C31 Sr1 -68.65(10) . . . . ? C35 C30 C31 C32 -0.8(2) . . . . ? C35 C30 B1 C36 85.41(14) . . . . ? C35 C30 B1 C42 -153.71(12) . . . . ? C35 C30 B1 C48 -34.66(17) . . . . ? C36 C37 C38 Sr1 67.16(12) . . . . ? C36 C37 C38 C39 -0.1(2) . . . . ? C37 C36 C41 Sr1 -67.51(10) . . . . ? C37 C36 C41 C40 -1.42(19) . . . . ? C37 C36 B1 C30 80.13(14) . . . . ? C37 C36 B1 C42 -38.49(17) . . . . ? C37 C36 B1 C48 -160.94(12) . . . . ? C37 C38 C39 Sr1 64.98(13) . . . . ? C37 C38 C39 C40 -1.3(2) . . . . ? C38 C39 C40 Sr1 64.66(14) . . . . ? C38 C39 C40 C41 1.2(2) . . . . ? C39 C40 C41 Sr1 64.36(13) . . . . ? C39 C40 C41 C36 0.1(2) . . . . ? C41 C36 C37 Sr1 69.07(10) . . . . ? C41 C36 C37 C38 1.4(2) . . . . ? C41 C36 B1 C30 -87.42(14) . . . . ? C41 C36 B1 C42 153.96(12) . . . . ? C41 C36 B1 C48 31.51(16) . . . . ? C42 C43 C44 C45 0.1(3) . . . . ? C43 C42 C47 C46 0.1(2) . . . . ? C43 C42 B1 C30 44.87(17) . . . . ? C43 C42 B1 C36 156.89(13) . . . . ? C43 C42 B1 C48 -77.15(15) . . . . ? C43 C44 C45 C46 0.5(3) . . . . ? C44 C45 C46 C47 -0.7(3) . . . . ? C45 C46 C47 C42 0.4(2) . . . . ? C47 C42 C43 C44 -0.4(2) . . . . ? C47 C42 B1 C30 -141.74(13) . . . . ? C47 C42 B1 C36 -29.72(18) . . . . ? C47 C42 B1 C48 96.24(16) . . . . ? C48 C49 C50 C51 0.0(2) . . . . ? C49 C48 C53 C52 1.3(2) . . . . ? C49 C48 B1 C30 -39.24(17) . . . . ? C49 C48 B1 C36 -151.07(12) . . . . ? C49 C48 B1 C42 82.40(15) . . . . ? C49 C50 C51 C52 0.6(3) . . . . ? C50 C51 C52 C53 -0.2(2) . . . . ? C51 C52 C53 C48 -0.8(2) . . . . ? C53 C48 C49 C50 -0.9(2) . . . . ? C53 C48 B1 C30 147.56(13) . . . . ? C53 C48 B1 C36 35.73(17) . . . . ? C53 C48 B1 C42 -90.80(15) . . . . ? B1 C30 C31 Sr1 101.43(11) . . . . ? B1 C30 C31 C32 169.31(13) . . . . ? B1 C30 C35 Sr1 -99.95(11) . . . . ? B1 C30 C35 C34 -168.44(12) . . . . ? B1 C36 C37 Sr1 -99.21(11) . . . . ? B1 C36 C37 C38 -166.89(13) . . . . ? B1 C36 C41 Sr1 100.86(11) . . . . ? B1 C36 C41 C40 166.95(13) . . . . ? B1 C42 C43 C44 173.53(15) . . . . ? B1 C42 C47 C46 -173.50(14) . . . . ? B1 C48 C49 C50 -174.56(14) . . . . ? B1 C48 C53 C52 174.85(13) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.727 -0.250 0.500 1146.2 209.9 '4 C7H8' 2 -0.740 -0.683 0.000 1146.2 209.9 '4 C7H8'