#------------------------------------------------------------------------------ #$Date: 2026-06-16 23:55:32 +0100 (Tue, 16 Jun 2026) $ #$Revision: 306579 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721135.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_7721135 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 'C74 H116 Al2 N4 Si4 Sr, 0.1[C7H8]' _chemical_formula_sum 'C74 H116 Al2 N4 Si4 Sr' _chemical_formula_weight 1315.64 _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 mixed _atom_sites_solution_primary dual _audit_creation_date 2026-02-18 _audit_creation_method ; Olex2 1.5-beta (compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224) ; _audit_update_record ; 2026-04-23 deposited with the CCDC. 2026-06-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.2200(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 29.2885(3) _cell_length_b 14.72550(10) _cell_length_c 17.53680(10) _cell_measurement_reflns_used 30038 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 78.4270 _cell_measurement_theta_min 3.0160 _cell_volume 7532.04(10) _computing_cell_refinement 'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))' _computing_data_reduction 'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 100' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 44.00 85.00 0.50 5.00 -- 45.44-125.00 30.00 82 2 \w -43.00 34.00 0.50 5.00 -- -47.44 38.00 150.00 154 3 \w -129.00 -24.00 0.50 5.00 -- -47.44 -38.00 0.00 210 4 \w 31.00 109.00 0.50 20.00 -- 84.00-112.00 33.02 156 5 \w -86.00 -54.00 0.50 20.00 -- -84.80 77.00 0.00 64 6 \w -32.00 -2.00 0.50 20.00 -- -84.80 30.00 120.00 60 7 \w -31.00 -6.00 0.50 20.00 -- -84.80 30.00 -90.00 50 8 \w -104.00 -38.00 0.50 20.00 -- -84.80 77.00 120.00 132 9 \w -119.00 -83.00 0.50 20.00 -- -84.80-125.00-150.00 72 10 \w -167.00 -75.00 0.50 20.00 -- -84.80 -30.00 30.00 184 11 \w -41.00 -15.00 0.50 20.00 -- -84.80 61.00 -90.00 52 12 \w -48.00 -5.00 0.50 20.00 -- -84.80 45.00-180.00 86 13 \w -96.00 -17.00 0.50 20.00 -- -84.80 77.00-150.00 158 14 \w -51.00 -4.00 0.50 20.00 -- -84.80 45.00 -30.00 94 15 \w -33.00 -2.00 0.50 20.00 -- -84.80 30.00 150.00 62 16 \w -90.00 -58.00 0.50 20.00 -- -84.80 77.00 -60.00 64 17 \w -35.00 -10.00 0.50 20.00 -- -84.80 30.00 -60.00 50 18 \w 93.00 178.00 0.50 20.00 -- 111.56 45.00-150.00 170 19 \w 95.00 144.00 0.50 20.00 -- 111.56 125.00 60.00 98 20 \w 66.00 111.00 0.50 20.00 -- 111.56-125.00-180.00 90 21 \w 94.00 127.00 0.50 20.00 -- 111.56 45.00 90.00 66 22 \w 36.00 64.00 0.50 20.00 -- 111.56 -61.00-150.00 56 23 \w 39.00 108.00 0.50 20.00 -- 111.56-125.00 30.00 138 24 \w 59.00 102.00 0.50 20.00 -- 111.56 -77.00 90.00 86 25 \w 64.00 111.00 0.50 20.00 -- 111.56-125.00-150.00 94 26 \w 139.00 172.00 0.50 20.00 -- 111.56 125.00 0.00 66 27 \w 40.00 69.00 0.50 20.00 -- 111.56 -61.00 30.00 58 28 \w 98.00 132.00 0.50 20.00 -- 111.56 125.00 0.00 68 29 \w 61.00 104.00 0.50 20.00 -- 111.56 -77.00 0.00 86 30 \w 122.00 177.00 0.50 20.00 -- 111.56 45.00-120.00 110 31 \w 67.00 111.00 0.50 20.00 -- 111.56-125.00-120.00 88 32 \w 96.00 126.00 0.50 20.00 -- 111.56 45.00 150.00 60 33 \w 146.00 178.00 0.50 20.00 -- 111.56 45.00 -90.00 64 34 \w 115.00 141.00 0.50 20.00 -- 111.56 45.00 -90.00 52 35 \w 100.00 168.00 0.50 20.00 -- 111.56 125.00 90.00 136 36 \w 37.00 63.00 0.50 20.00 -- 111.56 -61.00 90.00 52 37 \w 117.00 157.00 0.50 20.00 -- 111.56 125.00 -30.00 80 38 \w 135.00 177.00 0.50 20.00 -- 111.56 45.00 150.00 84 39 \w 78.00 109.00 0.50 20.00 -- 111.56-125.00 0.00 62 40 \w 36.00 75.00 0.50 20.00 -- 111.56-125.00 0.00 78 41 \w 43.00 88.00 0.50 20.00 -- 111.56 -95.00 -60.00 90 42 \w 92.00 177.00 0.50 20.00 -- 111.56 45.00-180.00 170 43 \w 68.00 93.00 0.50 20.00 -- 111.56 -95.00-150.00 50 44 \w 38.00 63.00 0.50 20.00 -- 113.75-119.00 70.16 50 45 \w 61.00 108.00 0.50 20.00 -- 113.75-114.00 110.45 94 46 \w 42.00 68.00 0.50 20.00 -- 113.75-110.00 42.97 52 47 \w 46.00 108.00 0.50 20.00 -- 113.75-115.00 -68.94 124 48 \w 83.00 108.00 0.50 20.00 -- 113.75-110.00 42.97 50 49 \w 83.00 108.00 0.50 20.00 -- 113.75-110.00-138.90 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix-Arc 100' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0486288000 _diffrn_orient_matrix_UB_12 -0.0370419000 _diffrn_orient_matrix_UB_13 -0.0070667000 _diffrn_orient_matrix_UB_21 0.0199899000 _diffrn_orient_matrix_UB_22 0.0954124000 _diffrn_orient_matrix_UB_23 0.0168642000 _diffrn_orient_matrix_UB_31 0.0049661000 _diffrn_orient_matrix_UB_32 -0.0216585000 _diffrn_orient_matrix_UB_33 0.0863081000 _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 0.0371 _diffrn_reflns_av_unetI/netI 0.0220 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 53020 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 80.690 _diffrn_reflns_theta_min 3.030 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.137 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.73739 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024) 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 1.160 _exptl_crystal_description block _exptl_crystal_F_000 2832 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.453 _refine_diff_density_min -0.121 _refine_diff_density_rms 0.024 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 391 _refine_ls_number_reflns 8133 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0834 _refine_ls_R_factor_gt 0.0803 _refine_ls_shift/su_max 0.064 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+4.5680P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2430 _refine_ls_wR_factor_ref 0.2441 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7473 _reflns_number_total 8133 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01406b2.cif _cod_data_source_block y26msh02 _cod_database_code 7721135 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula 'C H N Si Al Sr' _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. ; _cell_oxdiff_angle_alpha 90.0110(5) _cell_oxdiff_angle_beta 95.1987(7) _cell_oxdiff_angle_gamma 89.9820(9) _cell_oxdiff_length_a 29.2916(4) _cell_oxdiff_length_b 14.72574(12) _cell_oxdiff_length_c 17.53408(8) _cell_oxdiff_measurement_reflns_used 30037 _cell_oxdiff_volume 7532.06(12) _shelx_estimated_absorpt_t_max 0.901 _shelx_estimated_absorpt_t_min 0.784 _diffrn_oxdiff_digest_od_ed ; ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C13(H13), C16(H16), C25(H25), C28(H28) 2.b Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B) 2.c Aromatic/amide H refined with riding coordinates: C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C32(H32), C33(H33), C34(H34), C36(H36) 2.d Fitted hexagon refined as free rotating group: C7(C8,C9,C10,C11,C12) 2.e Idealised Me refined as rotating group: C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A, H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B, H30C), C37(H37A,H37B,H37C) ; _shelx_res_file ; TITL y26msh02 y26msh02.res created by SHELXL-2019/3 at 10:21:37 on 18-Feb-2026 CELL 1.54184 29.2885 14.7255 17.5368 90 95.22 90 ZERR 4 0.0003 0.0001 0.0001 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Al N Si Sr UNIT 296 464 8 16 16 4 L.S. 99 PLAN 5 SIZE 0.05 0.09 0.12 TEMP -123 CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -15 1 7 OMIT -7 1 7 OMIT 3 5 7 OMIT 8 4 7 REM REM REM WGHT 0.055200 4.568000 SWAT 0.838600 0.0040 FVAR 1.07418 SR1 6 0.500000 0.214817 0.750000 10.50000 0.04934 0.04164 = 0.03612 0.00000 0.01046 0.00000 H 2 0.563060 0.306260 0.712731 11.00000 0.03938 SI1 5 0.623581 0.172114 0.520795 11.00000 0.04112 0.04735 = 0.04286 -0.00587 0.01008 -0.00223 SI2 5 0.661957 0.418642 0.576243 11.00000 0.04366 0.04660 = 0.03876 0.00152 0.00532 -0.00403 AL1 3 0.613303 0.271063 0.684798 11.00000 0.03729 0.04070 = 0.03727 -0.00264 0.00588 -0.00171 N1 4 0.593627 0.197960 0.599598 11.00000 0.03547 0.04133 = 0.04216 -0.00566 0.00662 -0.00123 N2 4 0.650728 0.367016 0.661621 11.00000 0.03961 0.04623 = 0.03889 -0.00038 0.00334 -0.00262 C1 1 0.642550 0.272528 0.466606 11.00000 0.05371 0.05943 = 0.03786 -0.00533 0.01230 -0.00469 AFIX 23 H1A 2 0.653097 0.250318 0.417896 11.00000 -1.20000 H1B 2 0.615423 0.311456 0.453378 11.00000 -1.20000 AFIX 0 C2 1 0.680719 0.332503 0.506198 11.00000 0.05056 0.05456 = 0.04427 0.00085 0.01287 -0.00688 AFIX 23 H2A 2 0.695969 0.365077 0.466142 11.00000 -1.20000 H2B 2 0.703891 0.292398 0.533542 11.00000 -1.20000 AFIX 0 C3 1 0.585879 0.108376 0.446277 11.00000 0.06347 0.06789 = 0.04979 -0.01582 0.01628 -0.01396 AFIX 137 H3A 2 0.600486 0.050640 0.434996 11.00000 -1.50000 H3B 2 0.581433 0.144842 0.399444 11.00000 -1.50000 H3C 2 0.556096 0.096472 0.465609 11.00000 -1.50000 AFIX 0 C4 1 0.675939 0.104340 0.551063 11.00000 0.05167 0.06232 = 0.05875 -0.00264 0.01790 0.01008 AFIX 137 H4A 2 0.693063 0.133975 0.594805 11.00000 -1.50000 H4B 2 0.695303 0.100290 0.508463 11.00000 -1.50000 H4C 2 0.666951 0.043155 0.565819 11.00000 -1.50000 AFIX 0 C5 1 0.612521 0.481962 0.525334 11.00000 0.05265 0.05206 = 0.04527 0.00524 0.00368 -0.00382 AFIX 137 H5A 2 0.587715 0.439292 0.509865 11.00000 -1.50000 H5B 2 0.622611 0.511838 0.479836 11.00000 -1.50000 H5C 2 0.601443 0.527794 0.559738 11.00000 -1.50000 AFIX 0 C6 1 0.708087 0.506936 0.592788 11.00000 0.05400 0.05008 = 0.05418 0.00413 0.00425 -0.01052 AFIX 137 H6A 2 0.694100 0.565919 0.602010 11.00000 -1.50000 H6B 2 0.725321 0.510994 0.547556 11.00000 -1.50000 H6C 2 0.728907 0.489958 0.637432 11.00000 -1.50000 AFIX 66 C7 1 0.546350 0.166594 0.601410 11.00000 0.04129 0.04530 = 0.03144 -0.00246 0.00642 -0.00476 C8 1 0.510326 0.225945 0.581477 11.00000 0.04666 0.03285 = 0.04076 -0.01139 -0.01181 0.00652 C9 1 0.465485 0.199392 0.589597 11.00000 0.04524 0.05419 = 0.03232 0.00089 0.00607 0.00455 AFIX 43 H9 2 0.440865 0.239957 0.575973 11.00000 -1.20000 AFIX 65 C10 1 0.456666 0.113487 0.617651 11.00000 0.03909 0.05933 = 0.04116 -0.00250 0.00412 -0.00798 AFIX 43 H10 2 0.426018 0.095340 0.623201 11.00000 -1.20000 AFIX 65 C11 1 0.492688 0.054135 0.637585 11.00000 0.04854 0.04339 = 0.03911 -0.00362 0.00697 -0.00595 AFIX 43 H11 2 0.486660 -0.004577 0.656758 11.00000 -1.20000 AFIX 65 C12 1 0.537531 0.080687 0.629465 11.00000 0.04426 0.04361 = 0.03747 -0.00485 0.00329 0.00006 AFIX 0 C13 1 0.517978 0.318123 0.543644 11.00000 0.04396 0.04640 = 0.04790 0.00808 0.00646 0.00168 AFIX 13 H13 2 0.551709 0.330284 0.548580 11.00000 -1.20000 AFIX 0 C14 1 0.494979 0.395405 0.582496 11.00000 0.05564 0.04895 = 0.05936 -0.00174 0.00608 0.00556 AFIX 137 H14A 2 0.461638 0.387449 0.575590 11.00000 -1.50000 H14B 2 0.503227 0.453237 0.559739 11.00000 -1.50000 H14C 2 0.505197 0.395506 0.637284 11.00000 -1.50000 AFIX 0 C15 1 0.501968 0.315076 0.458260 11.00000 0.07679 0.05926 = 0.04591 0.01062 0.01062 0.00214 AFIX 137 H15A 2 0.514271 0.367635 0.432628 11.00000 -1.50000 H15B 2 0.468392 0.316571 0.451473 11.00000 -1.50000 H15C 2 0.512976 0.259068 0.435934 11.00000 -1.50000 AFIX 0 C16 1 0.574304 0.005220 0.643740 11.00000 0.04672 0.04374 = 0.04620 -0.00497 0.00920 0.00359 AFIX 13 H16 2 0.604983 0.033962 0.640299 11.00000 -1.20000 AFIX 0 C17 1 0.568557 -0.068583 0.582582 11.00000 0.08765 0.05859 = 0.05700 -0.01641 0.00469 0.01942 AFIX 137 H17A 2 0.593361 -0.113080 0.591343 11.00000 -1.50000 H17B 2 0.569645 -0.041119 0.531877 11.00000 -1.50000 H17C 2 0.538973 -0.098963 0.585235 11.00000 -1.50000 AFIX 0 C18 1 0.574806 -0.039227 0.722351 11.00000 0.05120 0.05138 = 0.05005 0.00173 0.00876 0.00305 AFIX 137 H18A 2 0.545559 -0.070288 0.726654 11.00000 -1.50000 H18B 2 0.579279 0.007417 0.762190 11.00000 -1.50000 H18C 2 0.599901 -0.083375 0.728729 11.00000 -1.50000 AFIX 0 C19 1 0.673373 0.408767 0.729080 11.00000 0.04017 0.04514 = 0.03454 0.00109 0.00535 -0.00679 C20 1 0.716417 0.373912 0.761699 11.00000 0.03963 0.04787 = 0.04495 0.00072 0.00462 -0.00026 C21 1 0.738557 0.417537 0.825001 11.00000 0.04284 0.06108 = 0.04965 -0.00279 -0.00084 -0.00099 AFIX 43 H21 2 0.767263 0.395026 0.846621 11.00000 -1.20000 AFIX 0 C22 1 0.719719 0.492949 0.857174 11.00000 0.04969 0.06305 = 0.05617 -0.01150 -0.00202 -0.00673 AFIX 43 H22 2 0.735474 0.522197 0.900124 11.00000 -1.20000 AFIX 0 C23 1 0.677674 0.525454 0.826217 11.00000 0.05041 0.05500 = 0.05333 -0.01185 0.00742 -0.00126 AFIX 43 H23 2 0.664535 0.576592 0.848983 11.00000 -1.20000 AFIX 0 C24 1 0.654435 0.485178 0.763000 11.00000 0.04170 0.04549 = 0.04237 -0.00102 0.00536 -0.00379 C25 1 0.738636 0.289768 0.730504 11.00000 0.04315 0.05050 = 0.04662 -0.00441 0.00893 0.00106 AFIX 13 H25 2 0.714100 0.255504 0.699234 11.00000 -1.20000 AFIX 0 C26 1 0.759063 0.225733 0.793234 11.00000 0.04693 0.05742 = 0.05490 0.00146 0.00581 0.00477 AFIX 137 H26A 2 0.787252 0.252317 0.818169 11.00000 -1.50000 H26B 2 0.766097 0.167148 0.770513 11.00000 -1.50000 H26C 2 0.736934 0.216690 0.831231 11.00000 -1.50000 AFIX 0 C27 1 0.775919 0.313833 0.677369 11.00000 0.05537 0.06826 = 0.06582 0.00884 0.02456 0.00727 AFIX 137 H27A 2 0.762522 0.351162 0.634789 11.00000 -1.50000 H27B 2 0.788410 0.257909 0.657219 11.00000 -1.50000 H27C 2 0.800552 0.347743 0.706283 11.00000 -1.50000 AFIX 0 C28 1 0.608688 0.524806 0.731880 11.00000 0.04407 0.04919 = 0.04528 -0.00273 0.00538 0.00126 AFIX 13 H28 2 0.597354 0.488981 0.685533 11.00000 -1.20000 AFIX 0 C29 1 0.573348 0.515370 0.791002 11.00000 0.04695 0.07611 = 0.06042 -0.00467 0.01109 0.00499 AFIX 137 H29A 2 0.584483 0.547163 0.838160 11.00000 -1.50000 H29B 2 0.568883 0.450947 0.802216 11.00000 -1.50000 H29C 2 0.544137 0.541980 0.770337 11.00000 -1.50000 AFIX 0 C30 1 0.612695 0.624248 0.707612 11.00000 0.06275 0.05292 = 0.07748 0.00839 -0.00034 0.00477 AFIX 137 H30A 2 0.583078 0.645150 0.683402 11.00000 -1.50000 H30B 2 0.635989 0.629581 0.671130 11.00000 -1.50000 H30C 2 0.621578 0.661607 0.752785 11.00000 -1.50000 AFIX 0 C31 1 0.637789 0.204484 0.777920 11.00000 0.04337 0.04614 = 0.04045 0.00136 0.00221 -0.00033 C32 1 0.655078 0.115463 0.780192 11.00000 0.04601 0.04678 = 0.05013 -0.00127 0.00354 -0.00124 AFIX 43 H32 2 0.655940 0.082631 0.733713 11.00000 -1.20000 AFIX 0 C33 1 0.671041 0.074054 0.849221 11.00000 0.04791 0.04923 = 0.05742 0.00673 0.00385 0.00272 AFIX 43 H33 2 0.681332 0.012880 0.849037 11.00000 -1.20000 AFIX 0 C34 1 0.672091 0.120433 0.917387 11.00000 0.04963 0.05609 = 0.04504 0.01047 -0.00090 -0.00108 AFIX 43 H34 2 0.683268 0.091279 0.963692 11.00000 -1.20000 AFIX 0 C35 1 0.656816 0.210155 0.918905 11.00000 0.04764 0.05578 = 0.04010 0.00383 0.00344 -0.00360 C36 1 0.639549 0.249496 0.849664 11.00000 0.05218 0.04259 = 0.03810 -0.00150 0.00804 -0.00512 AFIX 43 H36 2 0.628325 0.309969 0.850707 11.00000 -1.20000 AFIX 0 C37 1 0.659471 0.263067 0.992496 11.00000 0.07793 0.07021 = 0.04731 -0.00709 0.00172 -0.00466 AFIX 137 H37A 2 0.628950 0.266370 1.011059 11.00000 -1.50000 H37B 2 0.670570 0.324588 0.983528 11.00000 -1.50000 H37C 2 0.680626 0.232733 1.030870 11.00000 -1.50000 AFIX 0 HKLF 4 REM y26msh02 REM wR2 = 0.2441, GooF = S = 1.085, Restrained GooF = 1.085 for all data REM R1 = 0.0803 for 7473 Fo > 4sig(Fo) and 0.0834 for all 8133 data REM 391 parameters refined using 0 restraints END WGHT 0.0562 4.2317 REM Highest difference peak 0.453, deepest hole -0.121, 1-sigma level 0.024 Q1 1 0.4995 0.2169 0.4455 11.00000 0.05 0.45 Q2 1 0.5006 0.2165 0.5983 11.00000 0.05 0.35 Q3 1 0.4992 0.2174 0.2958 11.00000 0.05 0.33 Q4 1 0.5007 0.2182 0.3586 11.00000 0.05 0.20 Q5 1 0.5612 0.1769 0.6048 11.00000 0.05 0.17 ; _shelx_res_checksum 39744 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.603 _oxdiff_exptl_absorpt_empirical_full_min 0.662 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 Sr1 Sr 0.500000 0.21482(5) 0.750000 0.0420(10) Uani 1 2 d S T P . . H H 0.563(2) 0.306(4) 0.713(3) 0.039(15) Uiso 1 1 d . . . . . Si1 Si 0.62358(5) 0.17211(11) 0.52079(9) 0.0434(10) Uani 1 1 d . . . . . Si2 Si 0.66196(5) 0.41864(11) 0.57624(9) 0.0429(10) Uani 1 1 d . . . . . Al1 Al 0.61330(5) 0.27106(11) 0.68480(9) 0.0383(10) Uani 1 1 d . . . . . N1 N 0.59363(15) 0.1980(3) 0.5996(3) 0.0395(13) Uani 1 1 d . . . . . N2 N 0.65073(16) 0.3670(3) 0.6616(3) 0.0416(14) Uani 1 1 d . . . . . C1 C 0.6425(2) 0.2725(5) 0.4666(3) 0.0498(17) Uani 1 1 d . . . . . H1A H 0.653097 0.250318 0.417896 0.060 Uiso 1 1 calc R U . . . H1B H 0.615423 0.311456 0.453378 0.060 Uiso 1 1 calc R U . . . C2 C 0.6807(2) 0.3325(4) 0.5062(3) 0.0493(16) Uani 1 1 d . . . . . H2A H 0.695969 0.365077 0.466142 0.059 Uiso 1 1 calc R U . . . H2B H 0.703891 0.292398 0.533542 0.059 Uiso 1 1 calc R U . . . C3 C 0.5859(2) 0.1084(5) 0.4463(4) 0.0597(19) Uani 1 1 d . . . . . H3A H 0.600486 0.050640 0.434996 0.090 Uiso 1 1 calc R U . . . H3B H 0.581433 0.144842 0.399444 0.090 Uiso 1 1 calc R U . . . H3C H 0.556096 0.096472 0.465609 0.090 Uiso 1 1 calc R U . . . C4 C 0.6759(2) 0.1043(5) 0.5511(4) 0.0568(18) Uani 1 1 d . . . . . H4A H 0.693063 0.133975 0.594805 0.085 Uiso 1 1 calc R U . . . H4B H 0.695303 0.100290 0.508463 0.085 Uiso 1 1 calc R U . . . H4C H 0.666951 0.043155 0.565819 0.085 Uiso 1 1 calc R U . . . C5 C 0.6125(2) 0.4820(4) 0.5253(4) 0.0500(16) Uani 1 1 d . . . . . H5A H 0.587715 0.439292 0.509865 0.075 Uiso 1 1 calc R U . . . H5B H 0.622611 0.511838 0.479836 0.075 Uiso 1 1 calc R U . . . H5C H 0.601443 0.527794 0.559738 0.075 Uiso 1 1 calc R U . . . C6 C 0.7081(2) 0.5069(4) 0.5928(4) 0.0528(17) Uani 1 1 d . . . . . H6A H 0.694100 0.565919 0.602010 0.079 Uiso 1 1 calc R U . . . H6B H 0.725321 0.510994 0.547556 0.079 Uiso 1 1 calc R U . . . H6C H 0.728907 0.489958 0.637432 0.079 Uiso 1 1 calc R U . . . C7 C 0.54635(8) 0.1666(2) 0.6014(2) 0.0392(15) Uani 1 1 d G . . . . C8 C 0.51033(11) 0.22595(18) 0.5815(2) 0.0411(15) Uani 1 1 d G . . . . C9 C 0.46549(10) 0.1994(2) 0.5896(2) 0.0438(15) Uani 1 1 d G . . . . H9 H 0.440865 0.239957 0.575973 0.053 Uiso 1 1 calc R U . . . C10 C 0.45667(8) 0.1135(2) 0.6177(2) 0.0465(16) Uani 1 1 d G . . . . H10 H 0.426018 0.095340 0.623201 0.056 Uiso 1 1 calc R U . . . C11 C 0.49269(12) 0.05414(19) 0.6376(2) 0.0435(15) Uani 1 1 d G . . . . H11 H 0.486660 -0.004577 0.656758 0.052 Uiso 1 1 calc R U . . . C12 C 0.53753(10) 0.0807(2) 0.6295(2) 0.0418(15) Uani 1 1 d G . . . . C13 C 0.5180(2) 0.3181(4) 0.5436(3) 0.0459(16) Uani 1 1 d . . . . . H13 H 0.551709 0.330284 0.548580 0.055 Uiso 1 1 calc R U . . . C14 C 0.4950(2) 0.3954(5) 0.5825(4) 0.0546(17) Uani 1 1 d . . . . . H14A H 0.461638 0.387449 0.575590 0.082 Uiso 1 1 calc R U . . . H14B H 0.503227 0.453237 0.559739 0.082 Uiso 1 1 calc R U . . . H14C H 0.505197 0.395506 0.637284 0.082 Uiso 1 1 calc R U . . . C15 C 0.5020(3) 0.3151(5) 0.4583(4) 0.0603(19) Uani 1 1 d . . . . . H15A H 0.514271 0.367635 0.432628 0.091 Uiso 1 1 calc R U . . . H15B H 0.468392 0.316571 0.451473 0.091 Uiso 1 1 calc R U . . . H15C H 0.512976 0.259068 0.435934 0.091 Uiso 1 1 calc R U . . . C16 C 0.5743(2) 0.0052(4) 0.6437(3) 0.0453(15) Uani 1 1 d . . . . . H16 H 0.604983 0.033962 0.640299 0.054 Uiso 1 1 calc R U . . . C17 C 0.5686(3) -0.0686(5) 0.5826(4) 0.068(2) Uani 1 1 d . . . . . H17A H 0.593361 -0.113080 0.591343 0.102 Uiso 1 1 calc R U . . . H17B H 0.569645 -0.041119 0.531877 0.102 Uiso 1 1 calc R U . . . H17C H 0.538973 -0.098963 0.585235 0.102 Uiso 1 1 calc R U . . . C18 C 0.5748(2) -0.0392(4) 0.7224(4) 0.0506(16) Uani 1 1 d . . . . . H18A H 0.545559 -0.070288 0.726654 0.076 Uiso 1 1 calc R U . . . H18B H 0.579279 0.007417 0.762190 0.076 Uiso 1 1 calc R U . . . H18C H 0.599901 -0.083375 0.728729 0.076 Uiso 1 1 calc R U . . . C19 C 0.67337(18) 0.4088(4) 0.7291(3) 0.0398(15) Uani 1 1 d . . . . . C20 C 0.71642(19) 0.3739(4) 0.7617(3) 0.0441(15) Uani 1 1 d . . . . . C21 C 0.7386(2) 0.4175(5) 0.8250(4) 0.0515(17) Uani 1 1 d . . . . . H21 H 0.767263 0.395026 0.846621 0.062 Uiso 1 1 calc R U . . . C22 C 0.7197(2) 0.4929(5) 0.8572(4) 0.0567(18) Uani 1 1 d . . . . . H22 H 0.735474 0.522197 0.900124 0.068 Uiso 1 1 calc R U . . . C23 C 0.6777(2) 0.5255(5) 0.8262(4) 0.0527(17) Uani 1 1 d . . . . . H23 H 0.664535 0.576592 0.848983 0.063 Uiso 1 1 calc R U . . . C24 C 0.65444(19) 0.4852(4) 0.7630(3) 0.0431(15) Uani 1 1 d . . . . . C25 C 0.7386(2) 0.2898(4) 0.7305(3) 0.0465(16) Uani 1 1 d . . . . . H25 H 0.714100 0.255504 0.699234 0.056 Uiso 1 1 calc R U . . . C26 C 0.7591(2) 0.2257(5) 0.7932(4) 0.0530(17) Uani 1 1 d . . . . . H26A H 0.787252 0.252317 0.818169 0.080 Uiso 1 1 calc R U . . . H26B H 0.766097 0.167148 0.770513 0.080 Uiso 1 1 calc R U . . . H26C H 0.736934 0.216690 0.831231 0.080 Uiso 1 1 calc R U . . . C27 C 0.7759(2) 0.3138(5) 0.6774(4) 0.062(2) Uani 1 1 d . . . . . H27A H 0.762522 0.351162 0.634789 0.093 Uiso 1 1 calc R U . . . H27B H 0.788410 0.257909 0.657219 0.093 Uiso 1 1 calc R U . . . H27C H 0.800552 0.347743 0.706283 0.093 Uiso 1 1 calc R U . . . C28 C 0.6087(2) 0.5248(4) 0.7319(3) 0.0461(16) Uani 1 1 d . . . . . H28 H 0.597354 0.488981 0.685533 0.055 Uiso 1 1 calc R U . . . C29 C 0.5733(2) 0.5154(6) 0.7910(4) 0.0608(19) Uani 1 1 d . . . . . H29A H 0.584483 0.547163 0.838160 0.091 Uiso 1 1 calc R U . . . H29B H 0.568883 0.450947 0.802216 0.091 Uiso 1 1 calc R U . . . H29C H 0.544137 0.541980 0.770337 0.091 Uiso 1 1 calc R U . . . C30 C 0.6127(3) 0.6242(5) 0.7076(5) 0.065(2) Uani 1 1 d . . . . . H30A H 0.583078 0.645150 0.683402 0.097 Uiso 1 1 calc R U . . . H30B H 0.635989 0.629581 0.671130 0.097 Uiso 1 1 calc R U . . . H30C H 0.621578 0.661607 0.752785 0.097 Uiso 1 1 calc R U . . . C31 C 0.63779(19) 0.2045(4) 0.7779(3) 0.0434(15) Uani 1 1 d . . . . . C32 C 0.6551(2) 0.1155(4) 0.7802(4) 0.0477(16) Uani 1 1 d . . . . . H32 H 0.655940 0.082631 0.733713 0.057 Uiso 1 1 calc R U . . . C33 C 0.6710(2) 0.0741(5) 0.8492(4) 0.0516(17) Uani 1 1 d . . . . . H33 H 0.681332 0.012880 0.849037 0.062 Uiso 1 1 calc R U . . . C34 C 0.6721(2) 0.1204(5) 0.9174(4) 0.0506(17) Uani 1 1 d . . . . . H34 H 0.683268 0.091279 0.963692 0.061 Uiso 1 1 calc R U . . . C35 C 0.6568(2) 0.2102(4) 0.9189(3) 0.0479(16) Uani 1 1 d . . . . . C36 C 0.6395(2) 0.2495(4) 0.8497(3) 0.0441(15) Uani 1 1 d . . . . . H36 H 0.628325 0.309969 0.850707 0.053 Uiso 1 1 calc R U . . . C37 C 0.6595(3) 0.2631(6) 0.9925(4) 0.065(2) Uani 1 1 d . . . . . H37A H 0.628950 0.266370 1.011059 0.098 Uiso 1 1 calc R U . . . H37B H 0.670570 0.324588 0.983528 0.098 Uiso 1 1 calc R U . . . H37C H 0.680626 0.232733 1.030870 0.098 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 Sr1 0.0493(10) 0.0416(10) 0.0361(10) 0.000 0.0105(3) 0.000 Si1 0.0411(12) 0.0473(13) 0.0429(12) -0.0059(6) 0.0101(6) -0.0022(6) Si2 0.0437(12) 0.0466(13) 0.0388(12) 0.0015(6) 0.0053(6) -0.0040(6) Al1 0.0373(12) 0.0407(12) 0.0373(12) -0.0026(6) 0.0059(6) -0.0017(6) N1 0.035(2) 0.041(2) 0.042(2) -0.0057(18) 0.0066(17) -0.0012(17) N2 0.040(2) 0.046(3) 0.039(2) -0.0004(19) 0.0033(18) -0.0026(19) C1 0.054(3) 0.059(4) 0.038(3) -0.005(2) 0.012(2) -0.005(3) C2 0.051(3) 0.055(3) 0.044(3) 0.001(3) 0.013(2) -0.007(3) C3 0.063(4) 0.068(4) 0.050(4) -0.016(3) 0.016(3) -0.014(3) C4 0.052(3) 0.062(4) 0.059(4) -0.003(3) 0.018(3) 0.010(3) C5 0.053(3) 0.052(3) 0.045(3) 0.005(3) 0.004(2) -0.004(3) C6 0.054(3) 0.050(3) 0.054(4) 0.004(3) 0.004(3) -0.011(3) C7 0.041(3) 0.045(3) 0.031(3) -0.002(2) 0.0064(19) -0.005(2) C8 0.047(3) 0.033(3) 0.041(3) -0.011(2) -0.012(2) 0.007(2) C9 0.045(3) 0.054(3) 0.032(3) 0.001(2) 0.006(2) 0.005(2) C10 0.039(3) 0.059(4) 0.041(3) -0.002(2) 0.004(2) -0.008(2) C11 0.049(3) 0.043(3) 0.039(3) -0.004(2) 0.007(2) -0.006(2) C12 0.044(3) 0.044(3) 0.037(3) -0.005(2) 0.003(2) 0.000(2) C13 0.044(3) 0.046(3) 0.048(3) 0.008(2) 0.006(2) 0.002(2) C14 0.056(4) 0.049(3) 0.059(4) -0.002(3) 0.006(3) 0.006(3) C15 0.077(5) 0.059(4) 0.046(3) 0.011(3) 0.011(3) 0.002(3) C16 0.047(3) 0.044(3) 0.046(3) -0.005(2) 0.009(2) 0.004(2) C17 0.088(5) 0.059(4) 0.057(4) -0.016(3) 0.005(4) 0.019(4) C18 0.051(3) 0.051(3) 0.050(3) 0.002(3) 0.009(3) 0.003(3) C19 0.040(3) 0.045(3) 0.035(3) 0.001(2) 0.005(2) -0.007(2) C20 0.040(3) 0.048(3) 0.045(3) 0.001(2) 0.005(2) 0.000(2) C21 0.043(3) 0.061(4) 0.050(3) -0.003(3) -0.001(2) -0.001(3) C22 0.050(3) 0.063(4) 0.056(4) -0.012(3) -0.002(3) -0.007(3) C23 0.050(3) 0.055(4) 0.053(4) -0.012(3) 0.007(3) -0.001(3) C24 0.042(3) 0.045(3) 0.042(3) -0.001(2) 0.005(2) -0.004(2) C25 0.043(3) 0.051(3) 0.047(3) -0.004(2) 0.009(2) 0.001(2) C26 0.047(3) 0.057(4) 0.055(4) 0.001(3) 0.006(3) 0.005(3) C27 0.055(4) 0.068(4) 0.066(4) 0.009(3) 0.025(3) 0.007(3) C28 0.044(3) 0.049(3) 0.045(3) -0.003(2) 0.005(2) 0.001(2) C29 0.047(3) 0.076(5) 0.060(4) -0.005(3) 0.011(3) 0.005(3) C30 0.063(4) 0.053(4) 0.077(5) 0.008(3) 0.000(3) 0.005(3) C31 0.043(3) 0.046(3) 0.040(3) 0.001(2) 0.002(2) 0.000(2) C32 0.046(3) 0.047(3) 0.050(3) -0.001(2) 0.004(2) -0.001(2) C33 0.048(3) 0.049(3) 0.057(4) 0.007(3) 0.004(3) 0.003(3) C34 0.050(3) 0.056(4) 0.045(3) 0.010(3) -0.001(2) -0.001(3) C35 0.048(3) 0.056(4) 0.040(3) 0.004(2) 0.003(2) -0.004(3) C36 0.052(3) 0.043(3) 0.038(3) -0.001(2) 0.008(2) -0.005(2) C37 0.078(5) 0.070(5) 0.047(4) -0.007(3) 0.002(3) -0.005(4) 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' Al Al 0.2130 0.2455 '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' Si Si 0.2541 0.3302 '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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -10 -8 3 0.0398 9 5 7 0.0184 8 7 -7 0.0553 -10 -6 -6 0.0312 -1 -2 11 0.0511 18 -1 2 0.0285 -19 1 1 0.0170 2 -6 -9 0.0439 2 -9 5 0.0425 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 C7 Sr1 H 138.6(15) 2_656 . ? C7 Sr1 H 60.1(15) . . ? C7 Sr1 C7 153.75(12) . 2_656 ? C7 Sr1 C12 128.22(15) . 2_656 ? C7 Sr1 C12 25.5 . . ? C7 Sr1 C12 128.23(12) 2_656 . ? C7 Sr1 C12 25.53(15) 2_656 2_656 ? C8 Sr1 H 112.5(15) 2_656 . ? C8 Sr1 H 63.7(14) . . ? C8 Sr1 C7 26.1(2) 2_656 2_656 ? C8 Sr1 C7 26.1 . . ? C8 Sr1 C7 157.3(3) 2_656 . ? C8 Sr1 C7 157.3 . 2_656 ? C8 Sr1 C8 173.7(2) 2_656 . ? C8 Sr1 C11 131.7(2) 2_656 . ? C8 Sr1 C11 54.43(16) 2_656 2_656 ? C8 Sr1 C11 131.74(11) . 2_656 ? C8 Sr1 C11 54.4 . . ? C8 Sr1 C12 139.8(2) 2_656 . ? C8 Sr1 C12 139.84(14) . 2_656 ? C8 Sr1 C12 45.9 . . ? C8 Sr1 C12 45.88(12) 2_656 2_656 ? C9 Sr1 H 89.4(14) . . ? C9 Sr1 H 95.6(15) 2_656 . ? C9 Sr1 C7 130.44(6) . 2_656 ? C9 Sr1 C7 46.8 . . ? C9 Sr1 C7 130.4(3) 2_656 . ? C9 Sr1 C7 46.8(3) 2_656 2_656 ? C9 Sr1 C8 27.1 2_656 2_656 ? C9 Sr1 C8 154.0(2) 2_656 . ? C9 Sr1 C8 27.1 . . ? C9 Sr1 C8 154.0(3) . 2_656 ? C9 Sr1 C9 171.0(2) 2_656 . ? C9 Sr1 C10 143.94(18) . 2_656 ? C9 Sr1 C10 27.44(8) 2_656 2_656 ? C9 Sr1 C10 27.4 . . ? C9 Sr1 C10 143.9(2) 2_656 . ? C9 Sr1 C11 47.34(16) 2_656 2_656 ? C9 Sr1 C11 123.88(14) . 2_656 ? C9 Sr1 C11 123.9(2) 2_656 . ? C9 Sr1 C11 47.3 . . ? C9 Sr1 C12 119.1(2) 2_656 . ? C9 Sr1 C12 54.3 . . ? C9 Sr1 C12 54.30(14) 2_656 2_656 ? C9 Sr1 C12 119.08(19) . 2_656 ? C10 Sr1 H 102.1(15) 2_656 . ? C10 Sr1 H 110.7(14) . . ? C10 Sr1 C7 54.4(2) 2_656 2_656 ? C10 Sr1 C7 54.4 . . ? C10 Sr1 C7 110.7(2) 2_656 . ? C10 Sr1 C7 110.65(7) . 2_656 ? C10 Sr1 C8 47.7 . . ? C10 Sr1 C8 47.72(11) 2_656 2_656 ? C10 Sr1 C8 136.7(3) . 2_656 ? C10 Sr1 C8 136.72(19) 2_656 . ? C10 Sr1 C10 119.2(2) . 2_656 ? C10 Sr1 C11 96.61(16) 2_656 . ? C10 Sr1 C11 26.58(11) 2_656 2_656 ? C10 Sr1 C11 26.6 . . ? C10 Sr1 C11 96.61(16) . 2_656 ? C10 Sr1 C12 93.39(19) . 2_656 ? C10 Sr1 C12 93.39(18) 2_656 . ? C10 Sr1 C12 46.25(12) 2_656 2_656 ? C10 Sr1 C12 46.2 . . ? C11 Sr1 H 105.4(15) . . ? C11 Sr1 H 126.2(15) 2_656 . ? C11 Sr1 C7 110.44(10) . 2_656 ? C11 Sr1 C7 110.44(15) 2_656 . ? C11 Sr1 C7 45.7 . . ? C11 Sr1 C7 45.68(14) 2_656 2_656 ? C11 Sr1 C11 79.38(11) 2_656 . ? C11 Sr1 C12 86.55(14) 2_656 . ? C11 Sr1 C12 25.71(9) 2_656 2_656 ? C11 Sr1 C12 25.7 . . ? C11 Sr1 C12 86.55(13) . 2_656 ? C12 Sr1 H 81.2(15) . . ? C12 Sr1 H 147.9(15) 2_656 . ? C12 Sr1 C12 102.70(15) . 2_656 ? N1 Si1 C1 115.1(3) . . ? N1 Si1 C3 110.7(3) . . ? N1 Si1 C4 110.5(3) . . ? C1 Si1 C3 103.0(3) . . ? C4 Si1 C1 107.0(3) . . ? C4 Si1 C3 110.2(3) . . ? N2 Si2 C2 110.9(3) . . ? N2 Si2 C5 115.4(3) . . ? N2 Si2 C6 111.1(3) . . ? C5 Si2 C2 106.4(3) . . ? C6 Si2 C2 108.6(3) . . ? C6 Si2 C5 104.0(3) . . ? Sr1 Al1 H 31(2) . . ? N1 Al1 Sr1 84.22(14) . . ? N1 Al1 H 101(2) . . ? N1 Al1 C31 115.6(2) . . ? N2 Al1 Sr1 143.33(16) . . ? N2 Al1 H 112(2) . . ? N2 Al1 N1 113.9(2) . . ? N2 Al1 C31 112.4(2) . . ? C31 Al1 Sr1 84.38(17) . . ? C31 Al1 H 100(2) . . ? Si1 N1 Al1 127.7(3) . . ? C7 N1 Si1 119.6(3) . . ? C7 N1 Al1 112.6(3) . . ? Si2 N2 Al1 133.1(3) . . ? C19 N2 Si2 114.3(4) . . ? C19 N2 Al1 112.5(3) . . ? Si1 C1 H1A 107.9 . . ? Si1 C1 H1B 107.9 . . ? H1A C1 H1B 107.2 . . ? C2 C1 Si1 117.5(4) . . ? C2 C1 H1A 107.9 . . ? C2 C1 H1B 107.9 . . ? Si2 C2 H2A 108.3 . . ? Si2 C2 H2B 108.3 . . ? C1 C2 Si2 116.0(4) . . ? C1 C2 H2A 108.3 . . ? C1 C2 H2B 108.3 . . ? H2A C2 H2B 107.4 . . ? Si1 C3 H3A 109.5 . . ? Si1 C3 H3B 109.5 . . ? Si1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Si1 C4 H4A 109.5 . . ? Si1 C4 H4B 109.5 . . ? Si1 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Si2 C5 H5A 109.5 . . ? Si2 C5 H5B 109.5 . . ? Si2 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Si2 C6 H6A 109.5 . . ? Si2 C6 H6B 109.5 . . ? Si2 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N1 C7 Sr1 115.5(2) . . ? C8 C7 Sr1 71.92(11) . . ? C8 C7 N1 119.6(3) . . ? C8 C7 C12 120.0 . . ? C12 C7 Sr1 78.64(12) . . ? C12 C7 N1 120.1(3) . . ? C7 C8 Sr1 81.97(12) . . ? C7 C8 C13 121.8(3) . . ? C9 C8 Sr1 72.73(12) . . ? C9 C8 C7 120.0 . . ? C9 C8 C13 118.0(3) . . ? C13 C8 Sr1 120.3(3) . . ? Sr1 C9 H9 112.5 . . ? C8 C9 Sr1 80.14(12) . . ? C8 C9 H9 120.0 . . ? C8 C9 C10 120.0 . . ? C10 C9 Sr1 77.78(13) . . ? C10 C9 H9 120.0 . . ? Sr1 C10 H10 113.9 . . ? C9 C10 Sr1 74.78(12) . . ? C9 C10 H10 120.0 . . ? C9 C10 C11 120.0 . . ? C11 C10 Sr1 81.82(12) . . ? C11 C10 H10 120.0 . . ? Sr1 C11 H11 118.5 . . ? C10 C11 Sr1 71.60(12) . . ? C10 C11 H11 120.0 . . ? C12 C11 Sr1 80.67(12) . . ? C12 C11 C10 120.0 . . ? C12 C11 H11 120.0 . . ? C7 C12 Sr1 75.83(11) . . ? C7 C12 C16 124.1(3) . . ? C11 C12 Sr1 73.63(12) . . ? C11 C12 C7 120.0 . . ? C11 C12 C16 115.5(3) . . ? C16 C12 Sr1 128.2(3) . . ? C8 C13 H13 107.6 . . ? C14 C13 C8 112.4(5) . . ? C14 C13 H13 107.6 . . ? C14 C13 C15 110.7(5) . . ? C15 C13 C8 110.7(5) . . ? C15 C13 H13 107.6 . . ? 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 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C16 H16 107.5 . . ? C17 C16 C12 111.5(5) . . ? C17 C16 H16 107.5 . . ? C17 C16 C18 108.7(5) . . ? C18 C16 C12 113.7(4) . . ? C18 C16 H16 107.5 . . ? 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 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 N2 119.9(5) . . ? C24 C19 N2 121.2(5) . . ? C24 C19 C20 118.9(5) . . ? C19 C20 C25 122.5(5) . . ? C21 C20 C19 118.9(5) . . ? C21 C20 C25 118.6(5) . . ? C20 C21 H21 119.3 . . ? C22 C21 C20 121.5(6) . . ? C22 C21 H21 119.3 . . ? C21 C22 H22 120.3 . . ? C21 C22 C23 119.4(6) . . ? C23 C22 H22 120.3 . . ? C22 C23 H23 119.3 . . ? C24 C23 C22 121.5(6) . . ? C24 C23 H23 119.3 . . ? C19 C24 C28 121.6(5) . . ? C23 C24 C19 119.8(5) . . ? C23 C24 C28 118.6(5) . . ? C20 C25 H25 107.3 . . ? C20 C25 C26 113.3(5) . . ? C20 C25 C27 112.3(5) . . ? C26 C25 H25 107.3 . . ? C26 C25 C27 108.9(5) . . ? C27 C25 H25 107.3 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C24 C28 H28 107.9 . . ? C24 C28 C29 110.5(5) . . ? C24 C28 C30 112.3(5) . . ? C29 C28 H28 107.9 . . ? C30 C28 H28 107.9 . . ? C30 C28 C29 110.3(6) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 Al1 126.0(4) . . ? C32 C31 C36 115.3(5) . . ? C36 C31 Al1 118.7(4) . . ? C31 C32 H32 119.2 . . ? C33 C32 C31 121.5(6) . . ? C33 C32 H32 119.2 . . ? C32 C33 H33 119.5 . . ? C34 C33 C32 121.0(6) . . ? C34 C33 H33 119.5 . . ? C33 C34 H34 119.8 . . ? C33 C34 C35 120.3(6) . . ? C35 C34 H34 119.8 . . ? C34 C35 C36 117.8(6) . . ? C34 C35 C37 121.0(6) . . ? C36 C35 C37 121.1(6) . . ? C31 C36 H36 118.0 . . ? C35 C36 C31 123.9(6) . . ? C35 C36 H36 118.0 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sr1 H 2.42(6) . ? Sr1 C7 3.127(3) . ? Sr1 C7 3.127(3) 2_656 ? Sr1 C8 3.003(3) . ? Sr1 C8 3.002(4) 2_656 ? Sr1 C9 2.910(4) . ? Sr1 C9 2.910(3) 2_656 ? Sr1 C10 2.948(7) 2_656 ? Sr1 C10 2.948(4) . ? Sr1 C11 3.075(10) 2_656 ? Sr1 C11 3.075(4) . ? Sr1 C12 3.162(8) 2_656 ? Sr1 C12 3.162(3) . ? Si1 N1 1.745(5) . ? Si1 C1 1.869(7) . ? Si1 C3 1.883(7) . ? Si1 C4 1.866(7) . ? Si2 N2 1.737(5) . ? Si2 C2 1.882(6) . ? Si2 C5 1.878(6) . ? Si2 C6 1.878(6) . ? Al1 H 1.67(6) . ? Al1 N1 1.889(5) . ? Al1 N2 1.856(5) . ? Al1 C31 1.982(6) . ? N1 C7 1.463(5) . ? N2 C19 1.440(7) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.540(9) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C8 C13 1.536(6) . ? C9 H9 0.9500 . ? C9 C10 1.3900 . ? C10 H10 0.9500 . ? C10 C11 1.3900 . ? C11 H11 0.9500 . ? C11 C12 1.3900 . ? C12 C16 1.552(6) . ? C13 H13 1.0000 . ? C13 C14 1.515(9) . ? C13 C15 1.528(9) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16 1.0000 . ? C16 C17 1.525(9) . ? C16 C18 1.525(8) . ? 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 C20 1.431(8) . ? C19 C24 1.410(8) . ? C20 C21 1.391(8) . ? C20 C25 1.524(8) . ? C21 H21 0.9500 . ? C21 C22 1.383(10) . ? C22 H22 0.9500 . ? C22 C23 1.385(9) . ? C23 H23 0.9500 . ? C23 C24 1.381(8) . ? C24 C28 1.517(8) . ? C25 H25 1.0000 . ? C25 C26 1.529(9) . ? C25 C27 1.540(8) . ? 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 H28 1.0000 . ? C28 C29 1.537(9) . ? C28 C30 1.532(9) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.405(8) . ? C31 C36 1.419(8) . ? C32 H32 0.9500 . ? C32 C33 1.397(9) . ? C33 H33 0.9500 . ? C33 C34 1.375(9) . ? C34 H34 0.9500 . ? C34 C35 1.396(9) . ? C35 C36 1.398(8) . ? C35 C37 1.503(9) . ? C36 H36 0.9500 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 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_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Sr1 Al1 N1 Si1 -179.8(3) . . . . ? Sr1 Al1 N1 C7 4.4(3) . . . . ? Sr1 Al1 N2 Si2 -98.1(4) . . . . ? Sr1 Al1 N2 C19 78.9(4) . . . . ? Sr1 C7 C8 C9 -64.68(12) . . . . ? Sr1 C7 C8 C13 120.8(4) . . . . ? Sr1 C7 C12 C11 61.22(11) . . . . ? Sr1 C7 C12 C16 -126.8(4) . . . . ? Sr1 C8 C9 C10 -69.60(12) . . . . ? Sr1 C8 C13 C14 -31.2(6) . . . . ? Sr1 C8 C13 C15 -155.5(4) . . . . ? Sr1 C9 C10 C11 -70.89(12) . . . . ? Sr1 C10 C11 C12 -67.09(12) . . . . ? Sr1 C11 C12 C7 -62.34(11) . . . . ? Sr1 C11 C12 C16 125.0(3) . . . . ? Sr1 C12 C16 C17 155.5(4) . . . . ? Sr1 C12 C16 C18 32.1(6) . . . . ? Si1 N1 C7 Sr1 178.1(2) . . . . ? Si1 N1 C7 C8 -99.0(3) . . . . ? Si1 N1 C7 C12 86.7(4) . . . . ? Si1 C1 C2 Si2 -81.4(6) . . . . ? Si2 N2 C19 C20 -94.9(5) . . . . ? Si2 N2 C19 C24 83.6(6) . . . . ? Al1 N1 C7 Sr1 -5.8(4) . . . . ? Al1 N1 C7 C8 77.1(4) . . . . ? Al1 N1 C7 C12 -97.1(3) . . . . ? Al1 N2 C19 C20 87.5(5) . . . . ? Al1 N2 C19 C24 -94.0(5) . . . . ? Al1 C31 C32 C33 -179.1(5) . . . . ? Al1 C31 C36 C35 -178.8(5) . . . . ? N1 Si1 C1 C2 69.5(5) . . . . ? N1 Al1 N2 Si2 16.1(5) . . . . ? N1 Al1 N2 C19 -166.9(4) . . . . ? N1 C7 C8 Sr1 -109.5(3) . . . . ? N1 C7 C8 C9 -174.2(4) . . . . ? N1 C7 C8 C13 11.3(4) . . . . ? N1 C7 C12 Sr1 113.0(3) . . . . ? N1 C7 C12 C11 174.2(4) . . . . ? N1 C7 C12 C16 -13.8(4) . . . . ? N2 Si2 C2 C1 75.9(5) . . . . ? N2 Al1 N1 Si1 33.4(4) . . . . ? N2 Al1 N1 C7 -142.4(3) . . . . ? N2 C19 C20 C21 177.4(5) . . . . ? N2 C19 C20 C25 -3.6(8) . . . . ? N2 C19 C24 C23 -177.9(5) . . . . ? N2 C19 C24 C28 2.2(8) . . . . ? C1 Si1 N1 Al1 -56.9(4) . . . . ? C1 Si1 N1 C7 118.6(4) . . . . ? C2 Si2 N2 Al1 -54.0(5) . . . . ? C2 Si2 N2 C19 129.1(4) . . . . ? C3 Si1 N1 Al1 -173.1(4) . . . . ? C3 Si1 N1 C7 2.4(5) . . . . ? C3 Si1 C1 C2 -170.0(5) . . . . ? C4 Si1 N1 Al1 64.5(4) . . . . ? C4 Si1 N1 C7 -120.0(4) . . . . ? C4 Si1 C1 C2 -53.8(5) . . . . ? C5 Si2 N2 Al1 67.1(5) . . . . ? C5 Si2 N2 C19 -109.8(4) . . . . ? C5 Si2 C2 C1 -50.4(5) . . . . ? C6 Si2 N2 Al1 -174.8(4) . . . . ? C6 Si2 N2 C19 8.2(5) . . . . ? C6 Si2 C2 C1 -161.8(5) . . . . ? C7 C8 C9 Sr1 69.60(12) . . . . ? C7 C8 C9 C10 0.0 . . . . ? C7 C8 C13 C14 -131.1(4) . . . . ? C7 C8 C13 C15 104.6(5) . . . . ? C7 C12 C16 C17 -105.5(5) . . . . ? C7 C12 C16 C18 131.1(4) . . . . ? C8 C7 C12 Sr1 -61.22(11) . . . . ? C8 C7 C12 C11 0.0 . . . . ? C8 C7 C12 C16 172.0(4) . . . . ? C8 C9 C10 Sr1 70.89(12) . . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C8 C13 C14 54.3(6) . . . . ? C9 C8 C13 C15 -70.0(5) . . . . ? C9 C10 C11 Sr1 67.09(12) . . . . ? C9 C10 C11 C12 0.0 . . . . ? C10 C11 C12 Sr1 62.34(11) . . . . ? C10 C11 C12 C7 0.0 . . . . ? C10 C11 C12 C16 -172.7(4) . . . . ? C11 C12 C16 C17 66.8(6) . . . . ? C11 C12 C16 C18 -56.6(5) . . . . ? C12 C7 C8 Sr1 64.68(12) . . . . ? C12 C7 C8 C9 0.0 . . . . ? C12 C7 C8 C13 -174.5(4) . . . . ? C13 C8 C9 Sr1 -115.7(3) . . . . ? C13 C8 C9 C10 174.7(4) . . . . ? C19 C20 C21 C22 0.5(10) . . . . ? C19 C20 C25 C26 -137.3(6) . . . . ? C19 C20 C25 C27 98.8(7) . . . . ? C19 C24 C28 C29 115.6(6) . . . . ? C19 C24 C28 C30 -120.8(6) . . . . ? C20 C19 C24 C23 0.6(8) . . . . ? C20 C19 C24 C28 -179.3(5) . . . . ? C20 C21 C22 C23 0.6(11) . . . . ? C21 C20 C25 C26 41.7(8) . . . . ? C21 C20 C25 C27 -82.2(7) . . . . ? C21 C22 C23 C24 -1.1(11) . . . . ? C22 C23 C24 C19 0.5(10) . . . . ? C22 C23 C24 C28 -179.6(6) . . . . ? C23 C24 C28 C29 -64.3(7) . . . . ? C23 C24 C28 C30 59.4(8) . . . . ? C24 C19 C20 C21 -1.1(8) . . . . ? C24 C19 C20 C25 177.9(5) . . . . ? C25 C20 C21 C22 -178.5(6) . . . . ? C31 Al1 N1 Si1 -98.9(4) . . . . ? C31 Al1 N1 C7 85.4(4) . . . . ? C31 Al1 N2 Si2 149.9(4) . . . . ? C31 Al1 N2 C19 -33.1(5) . . . . ? C31 C32 C33 C34 -2.6(10) . . . . ? C32 C31 C36 C35 -0.3(9) . . . . ? C32 C33 C34 C35 0.5(10) . . . . ? C33 C34 C35 C36 1.6(9) . . . . ? C33 C34 C35 C37 -177.5(6) . . . . ? C34 C35 C36 C31 -1.7(9) . . . . ? C36 C31 C32 C33 2.4(9) . . . . ? C37 C35 C36 C31 177.4(6) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -10.1218 -7.8951 2.6606 -0.2186 -0.9108 0.3504 9.0868 5.3690 7.1626 0.1924 0.8147 0.5470 7.8797 6.9636 -6.6132 0.1720 0.7104 -0.6825 -9.5052 -5.7957 -6.4948 -0.2016 -0.8525 -0.4822 -0.9776 -1.9004 11.1467 -0.0559 -0.0129 0.9984 18.1695 -1.2842 1.9855 0.9171 0.2742 0.2894 -18.9475 0.7349 1.3820 -0.9584 -0.2853 0.0093 1.8508 -6.3331 -8.5168 0.3848 -0.7109 -0.5887 2.0479 -8.6409 4.5799 0.3873 -0.7063 0.5926