#------------------------------------------------------------------------------ #$Date: 2019-11-08 00:16:00 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224213 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551211.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_1551211 loop_ _publ_author_name 'Li, Nan' 'Zhao, Zifeng' 'Yu, Chao' 'Wu, Botao' 'Bian, Zuqiang' 'Zhang, Wen-Xiong' 'Xi, Zhenfeng' _publ_section_title ; Alkaline-earth metallacyclic complexes bearing a diborane-bridged tetraamide ligand: synthesis, structure and fluorescence property. ; _journal_issue 25 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 9067 _journal_page_last 9071 _journal_paper_doi 10.1039/c9dt02118c _journal_volume 48 _journal_year 2019 _chemical_formula_moiety 'C44 H86 B2 N16 O4 P4 Sr, C4 H8 O' _chemical_formula_sum 'C48 H94 B2 N16 O5 P4 Sr' _chemical_formula_weight 1208.51 _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' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2019-04-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-04-28 deposited with the CCDC. 2019-06-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.718(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.0218(5) _cell_length_b 17.4203(6) _cell_length_c 21.4191(7) _cell_measurement_reflns_used 10780 _cell_measurement_temperature 180.00(10) _cell_measurement_theta_max 30.7190 _cell_measurement_theta_min 3.7140 _cell_volume 6240.5(4) _computing_cell_refinement 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 180.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _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 -33.00 29.00 0.50 43.00 -- -1.70 -77.00-150.00 124 2 \w -32.00 5.00 0.50 43.00 -- -1.70 -82.00 90.00 74 3 \w 5.00 31.00 0.50 43.00 -- -1.70 -82.00 120.00 52 4 \w -87.00 -38.00 0.50 43.00 -- 1.90 -37.00-120.00 98 5 \w 37.00 90.00 0.50 43.00 -- 1.90 37.00 -90.00 106 6 \w -82.00 -55.00 0.50 43.00 -- 1.90 -19.00-180.00 54 7 \w -16.00 9.00 0.50 43.00 -- 1.90 37.00 -90.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0079457000 _diffrn_orient_matrix_UB_12 -0.0372368000 _diffrn_orient_matrix_UB_13 0.0106873000 _diffrn_orient_matrix_UB_21 0.0168078000 _diffrn_orient_matrix_UB_22 0.0107413000 _diffrn_orient_matrix_UB_23 0.0316306000 _diffrn_orient_matrix_UB_31 -0.0381151000 _diffrn_orient_matrix_UB_32 0.0124986000 _diffrn_orient_matrix_UB_33 0.0047148000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0375 _diffrn_reflns_av_unetI/netI 0.0277 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 31930 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_min 3.377 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.022 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.56368 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellowish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.286 _exptl_crystal_description block _exptl_crystal_F_000 2568 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.737 _refine_diff_density_min -0.396 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 356 _refine_ls_number_reflns 7136 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.0363 _refine_ls_R_factor_gt 0.0314 _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^)+(0.0513P)^2^+3.9111P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0829 _refine_ls_wR_factor_ref 0.0860 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6436 _reflns_number_total 7136 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL exp_2420_a.res in C2/c exp_2420.res created by SHELXL-2017/1 at 20:17:37 on 16-Apr-2019 REM Old TITL exp_2420 in C2/c #15 REM SHELXT solution in C2/c REM R1 0.092, Rweak 0.006, Alpha 0.033, Orientation as input REM Formula found by SHELXT: C58 N8 O5 P4 Sr CELL 0.71073 17.0218 17.4203 21.4191 90 100.718 90 ZERR 4 0.0005 0.0006 0.0007 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H B N O P Sr UNIT 192 376 8 64 20 16 4 L.S. 20 PLAN 1 SIZE 0.1 0.1 0.1 BOND $H LIST 6 MORE -1 CONF fmap 2 acta SHEL 999 0.77 REM REM REM WGHT 0.051300 3.911100 FVAR 0.12781 SR1 7 0.500000 0.725934 0.750000 10.50000 0.01672 0.01347 = 0.01931 0.00000 0.00109 0.00000 P4 6 0.638444 0.887354 0.844917 11.00000 0.02062 0.01839 = 0.01999 -0.00048 0.00288 -0.00380 P15 6 0.570112 0.687135 0.588809 11.00000 0.02162 0.02385 = 0.02306 0.00114 0.00559 0.00277 O2 5 0.591898 0.831547 0.800385 11.00000 0.02500 0.02006 = 0.02543 -0.00157 0.00005 -0.00428 O1 5 0.541914 0.726536 0.641918 11.00000 0.03127 0.02914 = 0.02607 -0.00076 0.00881 0.00356 N2 4 0.403158 0.612290 0.716027 11.00000 0.01911 0.01824 = 0.02505 -0.00050 0.00059 -0.00256 N1 4 0.420525 0.473566 0.699979 11.00000 0.02072 0.01783 = 0.02983 0.00044 0.00066 0.00173 AFIX 43 H1 2 0.449452 0.433047 0.708248 11.00000 -1.20000 AFIX 0 N0AA 4 0.691665 0.845181 0.907277 11.00000 0.02381 0.03026 = 0.02617 0.00671 -0.00161 -0.00827 N14 4 0.542124 0.597153 0.573526 11.00000 0.02634 0.02574 = 0.03211 -0.00028 0.00478 0.00203 O39 5 0.500000 0.315338 0.750000 10.50000 0.04269 0.02412 = 0.09189 0.00000 0.02101 0.00000 N7 4 0.706934 0.937492 0.816719 11.00000 0.03042 0.02445 = 0.02904 0.00176 0.00858 -0.00865 N5 4 0.576016 0.948372 0.867977 11.00000 0.03113 0.03609 = 0.03648 -0.01467 0.00070 0.00552 N18 4 0.533924 0.730155 0.520595 11.00000 0.03377 0.03233 = 0.02562 0.00544 0.00438 0.00257 N16 4 0.668345 0.688001 0.602164 11.00000 0.02239 0.03789 = 0.03687 -0.00126 0.00687 0.00092 C6 1 0.218687 0.528272 0.613902 11.00000 0.02022 0.02662 = 0.01999 0.00324 0.00355 -0.00459 C10 1 0.327203 0.605084 0.680772 11.00000 0.01919 0.01919 = 0.02170 0.00154 0.00442 -0.00200 C5 1 0.297353 0.533646 0.651680 11.00000 0.01783 0.02028 = 0.01919 0.00141 0.00505 -0.00285 C4 1 0.346250 0.466534 0.661183 11.00000 0.02106 0.02020 = 0.02063 0.00023 0.00528 -0.00263 C7 1 0.169724 0.594294 0.606260 11.00000 0.01877 0.03354 = 0.03001 0.00452 -0.00089 -0.00066 AFIX 43 H7 2 0.118279 0.591831 0.582300 11.00000 -1.20000 AFIX 0 C2 1 0.241136 0.393186 0.595733 11.00000 0.03347 0.02637 = 0.02761 -0.00717 0.00450 -0.00974 AFIX 43 H2 2 0.222848 0.346661 0.577234 11.00000 -1.20000 AFIX 0 C1 1 0.192426 0.456214 0.586437 11.00000 0.02335 0.03332 = 0.02437 -0.00182 0.00033 -0.00866 AFIX 43 H1A 2 0.141491 0.451902 0.561847 11.00000 -1.20000 AFIX 0 C3 1 0.318301 0.397565 0.632746 11.00000 0.02878 0.02115 = 0.03055 -0.00464 0.00528 -0.00137 AFIX 43 H3 2 0.350775 0.354238 0.638248 11.00000 -1.20000 AFIX 0 C8 1 0.198277 0.662169 0.634308 11.00000 0.02404 0.02733 = 0.03783 0.00486 0.00272 0.00638 AFIX 43 H8 2 0.165533 0.705309 0.628748 11.00000 -1.20000 AFIX 0 C0AA 1 0.656630 0.781055 0.936436 11.00000 0.03221 0.03508 = 0.02812 0.01021 0.00388 -0.00508 AFIX 137 H0AA 2 0.645243 0.796795 0.976775 11.00000 -1.50000 H0AB 2 0.693614 0.738918 0.942518 11.00000 -1.50000 H0AC 2 0.607999 0.765292 0.909185 11.00000 -1.50000 AFIX 0 C9 1 0.275037 0.668382 0.670950 11.00000 0.02492 0.01978 = 0.03321 -0.00030 0.00185 0.00078 AFIX 43 H9 2 0.291995 0.715378 0.689234 11.00000 -1.20000 AFIX 0 B1 3 0.452106 0.546098 0.727471 11.00000 0.01819 0.02224 = 0.02208 0.00100 0.00234 -0.00164 C13 1 0.455728 0.581132 0.557498 11.00000 0.03141 0.03604 = 0.03757 -0.00547 0.00482 -0.00529 AFIX 137 H13A 2 0.434824 0.575317 0.595881 11.00000 -1.50000 H13B 2 0.446995 0.534686 0.533069 11.00000 -1.50000 H13C 2 0.429072 0.622955 0.533099 11.00000 -1.50000 AFIX 0 C23 1 0.587310 0.535798 0.611103 11.00000 0.04083 0.02618 = 0.03919 0.00167 0.00976 0.00650 AFIX 137 H23A 2 0.643252 0.548118 0.618785 11.00000 -1.50000 H23B 2 0.578666 0.488252 0.588195 11.00000 -1.50000 H23C 2 0.569586 0.530870 0.650924 11.00000 -1.50000 AFIX 0 C4AA 1 0.495519 0.960468 0.834698 11.00000 0.03180 0.04219 = 0.05344 -0.00732 0.00736 0.00822 AFIX 137 H4AA 2 0.492326 1.008716 0.812714 11.00000 -1.50000 H4AB 2 0.459870 0.960988 0.864555 11.00000 -1.50000 H4AC 2 0.480607 0.919776 0.804602 11.00000 -1.50000 AFIX 0 C12 1 0.764658 0.875199 0.946171 11.00000 0.03164 0.04853 = 0.03678 0.00652 -0.00781 -0.01389 AFIX 137 H12A 2 0.781493 0.920209 0.926389 11.00000 -1.50000 H12B 2 0.805888 0.836943 0.950192 11.00000 -1.50000 H12C 2 0.754648 0.888208 0.987537 11.00000 -1.50000 AFIX 0 C2AA 1 0.768895 0.892934 0.793815 11.00000 0.04469 0.04613 = 0.05900 -0.01196 0.03141 -0.01514 AFIX 137 H2AA 2 0.783300 0.849417 0.821037 11.00000 -1.50000 H2AB 2 0.815118 0.924604 0.794113 11.00000 -1.50000 H2AC 2 0.748853 0.875594 0.751292 11.00000 -1.50000 AFIX 0 C19 1 0.533723 0.813748 0.519801 11.00000 0.04297 0.03576 = 0.04895 0.01573 0.00153 -0.00104 AFIX 137 H19A 2 0.535239 0.832703 0.562094 11.00000 -1.50000 H19B 2 0.486051 0.831733 0.492526 11.00000 -1.50000 H19C 2 0.579745 0.831912 0.504260 11.00000 -1.50000 AFIX 0 C21 1 0.714964 0.702280 0.665439 11.00000 0.03151 0.05698 = 0.04350 0.00748 -0.00454 -0.00110 AFIX 137 H21A 2 0.680523 0.721844 0.692481 11.00000 -1.50000 H21B 2 0.756055 0.739188 0.662663 11.00000 -1.50000 H21C 2 0.738990 0.655205 0.682812 11.00000 -1.50000 AFIX 0 C17 1 0.713153 0.660720 0.555167 11.00000 0.03353 0.07261 = 0.06381 -0.00881 0.02295 0.00510 AFIX 137 H17A 2 0.736432 0.611713 0.568082 11.00000 -1.50000 H17B 2 0.754754 0.696726 0.551514 11.00000 -1.50000 H17C 2 0.677911 0.655676 0.514820 11.00000 -1.50000 AFIX 0 C3AA 1 0.681322 1.003942 0.776623 11.00000 0.04956 0.04553 = 0.05523 0.02611 0.00056 -0.01781 AFIX 137 H3AA 2 0.659020 0.987006 0.734393 11.00000 -1.50000 H3AB 2 0.726453 1.036560 0.775344 11.00000 -1.50000 H3AC 2 0.641639 1.031985 0.793747 11.00000 -1.50000 AFIX 0 C38 1 0.441637 0.268783 0.770861 11.00000 0.04284 0.04751 = 0.05989 0.00258 0.01622 -0.00252 AFIX 23 H38A 2 0.388556 0.281686 0.748087 11.00000 -1.20000 H38B 2 0.443122 0.275919 0.815979 11.00000 -1.20000 AFIX 0 C1AA 1 0.601673 1.000305 0.921146 11.00000 0.05524 0.06378 = 0.06276 -0.03803 -0.00184 0.01190 AFIX 137 H1AA 2 0.651549 0.982755 0.945499 11.00000 -1.50000 H1AB 2 0.561996 1.001410 0.947657 11.00000 -1.50000 H1AC 2 0.608387 1.050982 0.905327 11.00000 -1.50000 AFIX 0 C20 1 0.527267 0.696078 0.458089 11.00000 0.07277 0.06327 = 0.02560 0.00429 0.01104 0.00523 AFIX 137 H20A 2 0.568455 0.716268 0.437627 11.00000 -1.50000 H20B 2 0.475855 0.708001 0.433079 11.00000 -1.50000 H20C 2 0.533084 0.641396 0.462165 11.00000 -1.50000 AFIX 0 C37 1 0.461767 0.189482 0.757586 11.00000 0.13106 0.03406 = 0.29849 -0.00722 0.12981 -0.01386 AFIX 23 H37A 2 0.460980 0.157503 0.794538 11.00000 -1.20000 H37B 2 0.423158 0.169286 0.722346 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_2420_a.res in C2/c REM R1 = 0.0314 for 6436 Fo > 4sig(Fo) and 0.0363 for all 7136 data REM 356 parameters refined using 0 restraints END WGHT 0.0513 3.9106 REM Highest difference peak 0.737, deepest hole -0.396, 1-sigma level 0.060 Q1 1 0.4772 0.7289 0.7091 11.00000 0.05 0.74 REM The information below was added by Olex2. REM REM R1 = 0.0314 for 6436 Fo > 4sig(Fo) and 0.0363 for all 34372 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.74, deepest hole -0.40 REM Mean Shift 0, Max Shift 0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0363 REM R1_gt = 0.0314 REM wR_ref = 0.0860 REM GOOF = 1.048 REM Shift_max = 0.002 REM Shift_mean = 0 REM Reflections_all = 34372 REM Reflections_gt = 6436 REM Parameters = n/a REM Hole = -0.40 REM Peak = 0.74 REM Flack = n/a ; _cod_data_source_file c9dt02118c2.cif _cod_data_source_block 4a-THF _cod_depositor_comments 'Adding full bibliography for 1551209--1551214.cif.' _cod_database_code 1551211 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula 'C H B O P Sr N' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.905 _shelx_estimated_absorpt_t_min 0.905 _reflns_odcompleteness_completeness 99.58 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.42 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C38(H38a,H38b), C37(H37a,H37b) 2.b Aromatic/amide H refined with riding coordinates: N1(H1), C7(H7), C2(H2), C1(H1a), C3(H3), C8(H8), C9(H9) 2.c Idealised Me refined as rotating group: C0aa(H0aa,H0ab,H0ac), C13(H13a,H13b,H13c), C23(H23a,H23b,H23c), C4aa(H4aa, H4ab,H4ac), C12(H12a,H12b,H12c), C2aa(H2aa,H2ab,H2ac), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c), C17(H17a,H17b,H17c), C3aa(H3aa,H3ab,H3ac), C1aa(H1aa,H1ab, H1ac), C20(H20a,H20b,H20c) ; _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 1.907 _oxdiff_exptl_absorpt_empirical_full_min 0.620 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 Sr1 Sr 0.500000 0.72593(2) 0.750000 0.01679(6) Uani 1 2 d S T P P4 P 0.63844(2) 0.88735(2) 0.84492(2) 0.01978(9) Uani 1 1 d . . . P15 P 0.57011(2) 0.68714(2) 0.58881(2) 0.02266(9) Uani 1 1 d . . . O2 O 0.59190(6) 0.83155(6) 0.80038(5) 0.0241(2) Uani 1 1 d . . . O1 O 0.54191(7) 0.72654(7) 0.64192(5) 0.0284(3) Uani 1 1 d . . . N2 N 0.40316(7) 0.61229(7) 0.71603(6) 0.0213(3) Uani 1 1 d . . . N1 N 0.42052(8) 0.47357(7) 0.69998(6) 0.0233(3) Uani 1 1 d . . . H1 H 0.449452 0.433047 0.708248 0.028 Uiso 1 1 calc R . . N0AA N 0.69166(8) 0.84518(8) 0.90728(6) 0.0276(3) Uani 1 1 d . . . N14 N 0.54212(8) 0.59715(8) 0.57353(7) 0.0281(3) Uani 1 1 d . . . O39 O 0.500000 0.31534(11) 0.750000 0.0518(6) Uani 1 2 d S T P N7 N 0.70693(8) 0.93749(8) 0.81672(6) 0.0276(3) Uani 1 1 d . . . N5 N 0.57602(9) 0.94837(9) 0.86798(7) 0.0353(3) Uani 1 1 d . . . N18 N 0.53392(9) 0.73015(8) 0.52060(7) 0.0307(3) Uani 1 1 d . . . N16 N 0.66834(8) 0.68800(9) 0.60216(7) 0.0322(3) Uani 1 1 d . . . C6 C 0.21869(9) 0.52827(9) 0.61390(7) 0.0223(3) Uani 1 1 d . . . C10 C 0.32720(9) 0.60508(8) 0.68077(7) 0.0199(3) Uani 1 1 d . . . C5 C 0.29735(8) 0.53365(8) 0.65168(7) 0.0189(3) Uani 1 1 d . . . C4 C 0.34625(9) 0.46653(9) 0.66118(7) 0.0204(3) Uani 1 1 d . . . C7 C 0.16972(9) 0.59429(10) 0.60626(8) 0.0281(3) Uani 1 1 d . . . H7 H 0.118279 0.591831 0.582300 0.034 Uiso 1 1 calc R . . C2 C 0.24114(10) 0.39319(10) 0.59573(8) 0.0293(3) Uani 1 1 d . . . H2 H 0.222848 0.346661 0.577234 0.035 Uiso 1 1 calc R . . C1 C 0.19243(9) 0.45621(10) 0.58644(7) 0.0275(3) Uani 1 1 d . . . H1A H 0.141491 0.451902 0.561847 0.033 Uiso 1 1 calc R . . C3 C 0.31830(10) 0.39757(9) 0.63275(8) 0.0269(3) Uani 1 1 d . . . H3 H 0.350775 0.354238 0.638248 0.032 Uiso 1 1 calc R . . C8 C 0.19828(10) 0.66217(10) 0.63431(8) 0.0301(3) Uani 1 1 d . . . H8 H 0.165533 0.705309 0.628748 0.036 Uiso 1 1 calc R . . C0AA C 0.65663(11) 0.78105(10) 0.93644(8) 0.0320(4) Uani 1 1 d . . . H0AA H 0.645243 0.796795 0.976775 0.048 Uiso 1 1 calc GR . . H0AB H 0.693614 0.738918 0.942518 0.048 Uiso 1 1 calc GR . . H0AC H 0.607999 0.765292 0.909185 0.048 Uiso 1 1 calc GR . . C9 C 0.27504(9) 0.66838(9) 0.67095(8) 0.0264(3) Uani 1 1 d . . . H9 H 0.291995 0.715378 0.689234 0.032 Uiso 1 1 calc R . . B1 B 0.45211(10) 0.54610(10) 0.72747(8) 0.0210(3) Uani 1 1 d . . . C13 C 0.45573(11) 0.58113(11) 0.55750(9) 0.0352(4) Uani 1 1 d . . . H13A H 0.434824 0.575317 0.595881 0.053 Uiso 1 1 calc GR . . H13B H 0.446995 0.534686 0.533069 0.053 Uiso 1 1 calc GR . . H13C H 0.429072 0.622955 0.533099 0.053 Uiso 1 1 calc GR . . C23 C 0.58731(12) 0.53580(10) 0.61110(9) 0.0351(4) Uani 1 1 d . . . H23A H 0.643252 0.548118 0.618785 0.053 Uiso 1 1 calc GR . . H23B H 0.578666 0.488252 0.588195 0.053 Uiso 1 1 calc GR . . H23C H 0.569586 0.530870 0.650924 0.053 Uiso 1 1 calc GR . . C4AA C 0.49552(11) 0.96047(12) 0.83470(10) 0.0426(5) Uani 1 1 d . . . H4AA H 0.492326 1.008716 0.812714 0.064 Uiso 1 1 calc GR . . H4AB H 0.459870 0.960988 0.864555 0.064 Uiso 1 1 calc GR . . H4AC H 0.480607 0.919776 0.804602 0.064 Uiso 1 1 calc GR . . C12 C 0.76466(11) 0.87520(13) 0.94617(9) 0.0408(4) Uani 1 1 d . . . H12A H 0.781493 0.920209 0.926389 0.061 Uiso 1 1 calc GR . . H12B H 0.805888 0.836943 0.950192 0.061 Uiso 1 1 calc GR . . H12C H 0.754648 0.888208 0.987537 0.061 Uiso 1 1 calc GR . . C2AA C 0.76890(13) 0.89293(13) 0.79381(11) 0.0471(5) Uani 1 1 d . . . H2AA H 0.783300 0.849417 0.821037 0.071 Uiso 1 1 calc GR . . H2AB H 0.815118 0.924604 0.794113 0.071 Uiso 1 1 calc GR . . H2AC H 0.748853 0.875594 0.751292 0.071 Uiso 1 1 calc GR . . C19 C 0.53372(13) 0.81375(12) 0.51980(10) 0.0435(5) Uani 1 1 d . . . H19A H 0.535239 0.832703 0.562094 0.065 Uiso 1 1 calc GR . . H19B H 0.486051 0.831733 0.492526 0.065 Uiso 1 1 calc GR . . H19C H 0.579745 0.831912 0.504260 0.065 Uiso 1 1 calc GR . . C21 C 0.71496(12) 0.70228(14) 0.66544(10) 0.0455(5) Uani 1 1 d . . . H21A H 0.680523 0.721844 0.692481 0.068 Uiso 1 1 calc GR . . H21B H 0.756055 0.739188 0.662663 0.068 Uiso 1 1 calc GR . . H21C H 0.738990 0.655205 0.682812 0.068 Uiso 1 1 calc GR . . C17 C 0.71315(13) 0.66072(16) 0.55517(12) 0.0549(6) Uani 1 1 d . . . H17A H 0.736432 0.611713 0.568082 0.082 Uiso 1 1 calc GR . . H17B H 0.754754 0.696726 0.551514 0.082 Uiso 1 1 calc GR . . H17C H 0.677911 0.655676 0.514820 0.082 Uiso 1 1 calc GR . . C3AA C 0.68132(14) 1.00394(14) 0.77662(11) 0.0513(6) Uani 1 1 d . . . H3AA H 0.659020 0.987006 0.734393 0.077 Uiso 1 1 calc GR . . H3AB H 0.726453 1.036560 0.775344 0.077 Uiso 1 1 calc GR . . H3AC H 0.641639 1.031985 0.793747 0.077 Uiso 1 1 calc GR . . C38 C 0.44164(14) 0.26878(13) 0.77086(12) 0.0492(5) Uani 1 1 d . . . H38A H 0.388556 0.281686 0.748087 0.059 Uiso 1 1 calc R . . H38B H 0.443122 0.275919 0.815979 0.059 Uiso 1 1 calc R . . C1AA C 0.60167(15) 1.00031(16) 0.92115(12) 0.0622(7) Uani 1 1 d . . . H1AA H 0.651549 0.982755 0.945499 0.093 Uiso 1 1 calc GR . . H1AB H 0.561996 1.001410 0.947657 0.093 Uiso 1 1 calc GR . . H1AC H 0.608387 1.050982 0.905327 0.093 Uiso 1 1 calc GR . . C20 C 0.52727(16) 0.69608(15) 0.45809(9) 0.0536(6) Uani 1 1 d . . . H20A H 0.568455 0.716268 0.437627 0.080 Uiso 1 1 calc GR . . H20B H 0.475855 0.708001 0.433079 0.080 Uiso 1 1 calc GR . . H20C H 0.533084 0.641396 0.462165 0.080 Uiso 1 1 calc GR . . C37 C 0.4618(3) 0.18948(18) 0.7576(3) 0.143(2) Uani 1 1 d . . . H37A H 0.460980 0.157503 0.794538 0.172 Uiso 1 1 calc R . . H37B H 0.423158 0.169286 0.722346 0.172 Uiso 1 1 calc R . . 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 0.01672(10) 0.01347(9) 0.01931(10) 0.000 0.00109(7) 0.000 P4 0.02062(18) 0.01839(19) 0.01999(18) -0.00048(13) 0.00288(14) -0.00380(14) P15 0.02162(19) 0.0239(2) 0.02306(19) 0.00114(15) 0.00559(14) 0.00277(15) O2 0.0250(5) 0.0201(5) 0.0254(5) -0.0016(4) 0.0000(4) -0.0043(4) O1 0.0313(6) 0.0291(6) 0.0261(6) -0.0008(4) 0.0088(5) 0.0036(5) N2 0.0191(6) 0.0182(6) 0.0251(6) -0.0005(5) 0.0006(5) -0.0026(5) N1 0.0207(6) 0.0178(6) 0.0298(7) 0.0004(5) 0.0007(5) 0.0017(5) N0AA 0.0238(6) 0.0303(7) 0.0262(6) 0.0067(5) -0.0016(5) -0.0083(5) N14 0.0263(7) 0.0257(7) 0.0321(7) -0.0003(6) 0.0048(5) 0.0020(5) O39 0.0427(11) 0.0241(10) 0.0919(17) 0.000 0.0210(11) 0.000 N7 0.0304(7) 0.0244(7) 0.0290(7) 0.0018(5) 0.0086(5) -0.0086(6) N5 0.0311(7) 0.0361(8) 0.0365(8) -0.0147(6) 0.0007(6) 0.0055(6) N18 0.0338(7) 0.0323(8) 0.0256(7) 0.0054(6) 0.0044(6) 0.0026(6) N16 0.0224(6) 0.0379(8) 0.0369(8) -0.0013(6) 0.0069(6) 0.0009(6) C6 0.0202(7) 0.0266(8) 0.0200(7) 0.0032(6) 0.0036(5) -0.0046(6) C10 0.0192(7) 0.0192(7) 0.0217(7) 0.0015(5) 0.0044(5) -0.0020(5) C5 0.0178(6) 0.0203(7) 0.0192(6) 0.0014(5) 0.0051(5) -0.0028(5) C4 0.0211(7) 0.0202(7) 0.0206(7) 0.0002(5) 0.0053(5) -0.0026(5) C7 0.0188(7) 0.0335(9) 0.0300(8) 0.0045(7) -0.0009(6) -0.0007(6) C2 0.0335(9) 0.0264(8) 0.0276(8) -0.0072(6) 0.0045(6) -0.0097(7) C1 0.0234(7) 0.0333(9) 0.0244(7) -0.0018(6) 0.0003(6) -0.0087(6) C3 0.0288(8) 0.0211(7) 0.0306(8) -0.0046(6) 0.0053(6) -0.0014(6) C8 0.0240(7) 0.0273(8) 0.0378(9) 0.0049(7) 0.0027(6) 0.0064(6) C0AA 0.0322(9) 0.0351(9) 0.0281(8) 0.0102(7) 0.0039(7) -0.0051(7) C9 0.0249(7) 0.0198(7) 0.0332(8) -0.0003(6) 0.0019(6) 0.0008(6) B1 0.0182(7) 0.0222(8) 0.0221(8) 0.0010(6) 0.0023(6) -0.0016(6) C13 0.0314(9) 0.0360(10) 0.0376(9) -0.0055(7) 0.0048(7) -0.0053(7) C23 0.0408(10) 0.0262(8) 0.0392(9) 0.0017(7) 0.0098(8) 0.0065(7) C4AA 0.0318(9) 0.0422(11) 0.0534(12) -0.0073(9) 0.0074(8) 0.0082(8) C12 0.0316(9) 0.0485(11) 0.0368(9) 0.0065(8) -0.0078(7) -0.0139(8) C2AA 0.0447(11) 0.0461(12) 0.0590(13) -0.0120(10) 0.0314(10) -0.0151(9) C19 0.0430(10) 0.0358(11) 0.0490(11) 0.0157(9) 0.0015(9) -0.0010(8) C21 0.0315(9) 0.0570(13) 0.0435(11) 0.0075(10) -0.0045(8) -0.0011(9) C17 0.0335(10) 0.0726(16) 0.0638(14) -0.0088(12) 0.0229(10) 0.0051(10) C3AA 0.0496(12) 0.0455(12) 0.0552(12) 0.0261(10) 0.0006(10) -0.0178(10) C38 0.0428(11) 0.0475(13) 0.0599(14) 0.0026(10) 0.0162(10) -0.0025(9) C1AA 0.0552(14) 0.0638(16) 0.0628(14) -0.0380(13) -0.0018(11) 0.0119(12) C20 0.0728(16) 0.0633(15) 0.0256(9) 0.0043(9) 0.0110(9) 0.0052(12) C37 0.131(4) 0.0341(16) 0.298(7) -0.007(3) 0.130(4) -0.0139(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 '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 O2 Sr1 O2 86.39(5) . 2_656 O2 Sr1 O1 82.21(4) 2_656 . O2 Sr1 O1 97.45(4) . . O2 Sr1 O1 97.45(4) 2_656 2_656 O2 Sr1 O1 82.21(4) . 2_656 O2 Sr1 N2 97.21(4) 2_656 . O2 Sr1 N2 97.21(4) . 2_656 O2 Sr1 N2 171.13(4) . . O2 Sr1 N2 171.13(4) 2_656 2_656 O2 Sr1 B1 152.19(4) . . O2 Sr1 B1 152.19(4) 2_656 2_656 O2 Sr1 B1 121.38(4) 2_656 . O2 Sr1 B1 121.38(4) . 2_656 O1 Sr1 O1 179.53(5) 2_656 . O1 Sr1 N2 91.09(4) . . O1 Sr1 N2 89.27(4) 2_656 . O1 Sr1 N2 89.27(4) . 2_656 O1 Sr1 N2 91.09(4) 2_656 2_656 O1 Sr1 B1 88.51(4) . . O1 Sr1 B1 88.51(4) 2_656 2_656 O1 Sr1 B1 91.95(4) . 2_656 O1 Sr1 B1 91.95(4) 2_656 . N2 Sr1 N2 80.42(6) 2_656 . N2 Sr1 B1 55.56(4) . 2_656 N2 Sr1 B1 24.97(4) . . N2 Sr1 B1 24.97(4) 2_656 2_656 N2 Sr1 B1 55.56(4) 2_656 . B1 Sr1 B1 30.93(6) . 2_656 O2 P4 N0AA 112.19(7) . . O2 P4 N7 116.01(7) . . O2 P4 N5 108.62(7) . . N0AA P4 N7 102.31(7) . . N0AA P4 N5 109.57(8) . . N5 P4 N7 107.86(8) . . O1 P15 N14 117.93(7) . . O1 P15 N18 110.31(7) . . O1 P15 N16 109.04(8) . . N14 P15 N18 102.02(8) . . N16 P15 N14 106.83(8) . . N16 P15 N18 110.43(8) . . P4 O2 Sr1 165.24(7) . . P15 O1 Sr1 151.77(7) . . C10 N2 Sr1 135.00(10) . . C10 N2 B1 118.87(13) . . B1 N2 Sr1 104.49(9) . . C4 N1 H1 118.4 . . C4 N1 B1 123.23(13) . . B1 N1 H1 118.4 . . C0AA N0AA P4 118.88(11) . . C12 N0AA P4 125.95(12) . . C12 N0AA C0AA 113.73(13) . . C13 N14 P15 117.65(12) . . C23 N14 P15 118.68(12) . . C23 N14 C13 112.87(15) . . C38 O39 C38 110.2(2) 2_656 . C2AA N7 P4 116.20(12) . . C3AA N7 P4 118.62(13) . . C3AA N7 C2AA 112.21(16) . . C4AA N5 P4 123.78(12) . . C4AA N5 C1AA 114.60(16) . . C1AA N5 P4 121.36(14) . . C19 N18 P15 117.56(13) . . C20 N18 P15 125.59(14) . . C20 N18 C19 113.52(16) . . C21 N16 P15 121.56(13) . . C17 N16 P15 121.69(14) . . C17 N16 C21 115.78(16) . . C7 C6 C5 118.80(14) . . C7 C6 C1 122.52(14) . . C1 C6 C5 118.68(14) . . N2 C10 C5 122.38(13) . . N2 C10 C9 120.86(14) . . C9 C10 C5 116.75(13) . . C6 C5 C10 121.18(13) . . C4 C5 C6 119.06(13) . . C4 C5 C10 119.75(13) . . N1 C4 C5 117.17(13) . . N1 C4 C3 122.67(14) . . C3 C4 C5 120.15(14) . . C6 C7 H7 120.1 . . C8 C7 C6 119.82(14) . . C8 C7 H7 120.1 . . C1 C2 H2 119.5 . . C1 C2 C3 121.10(15) . . C3 C2 H2 119.5 . . C6 C1 H1A 119.6 . . C2 C1 C6 120.85(14) . . C2 C1 H1A 119.6 . . C4 C3 C2 120.14(15) . . C4 C3 H3 119.9 . . C2 C3 H3 119.9 . . C7 C8 H8 119.0 . . C7 C8 C9 122.01(15) . . C9 C8 H8 119.0 . . N0AA C0AA H0AA 109.5 . . N0AA C0AA H0AB 109.5 . . N0AA C0AA H0AC 109.5 . . H0AA C0AA H0AB 109.5 . . H0AA C0AA H0AC 109.5 . . H0AB C0AA H0AC 109.5 . . C10 C9 H9 119.3 . . C8 C9 C10 121.43(15) . . C8 C9 H9 119.3 . . N2 B1 Sr1 50.55(7) . . N2 B1 N1 118.41(13) . . N2 B1 B1 123.94(9) . 2_656 N1 B1 Sr1 163.99(10) . . N1 B1 B1 117.65(9) . 2_656 B1 B1 Sr1 74.54(3) 2_656 . N14 C13 H13A 109.5 . . N14 C13 H13B 109.5 . . N14 C13 H13C 109.5 . . H13A C13 H13B 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . N14 C23 H23A 109.5 . . N14 C23 H23B 109.5 . . N14 C23 H23C 109.5 . . H23A C23 H23B 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . N5 C4AA H4AA 109.5 . . N5 C4AA H4AB 109.5 . . N5 C4AA H4AC 109.5 . . H4AA C4AA H4AB 109.5 . . H4AA C4AA H4AC 109.5 . . H4AB C4AA H4AC 109.5 . . N0AA C12 H12A 109.5 . . N0AA C12 H12B 109.5 . . N0AA C12 H12C 109.5 . . H12A C12 H12B 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . N7 C2AA H2AA 109.5 . . N7 C2AA H2AB 109.5 . . N7 C2AA H2AC 109.5 . . H2AA C2AA H2AB 109.5 . . H2AA C2AA H2AC 109.5 . . H2AB C2AA H2AC 109.5 . . N18 C19 H19A 109.5 . . N18 C19 H19B 109.5 . . N18 C19 H19C 109.5 . . H19A C19 H19B 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . N16 C21 H21A 109.5 . . N16 C21 H21B 109.5 . . N16 C21 H21C 109.5 . . H21A C21 H21B 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . N16 C17 H17A 109.5 . . N16 C17 H17B 109.5 . . N16 C17 H17C 109.5 . . H17A C17 H17B 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . N7 C3AA H3AA 109.5 . . N7 C3AA H3AB 109.5 . . N7 C3AA H3AC 109.5 . . H3AA C3AA H3AB 109.5 . . H3AA C3AA H3AC 109.5 . . H3AB C3AA H3AC 109.5 . . O39 C38 H38A 110.5 . . O39 C38 H38B 110.5 . . O39 C38 C37 106.0(2) . . H38A C38 H38B 108.7 . . C37 C38 H38A 110.5 . . C37 C38 H38B 110.5 . . N5 C1AA H1AA 109.5 . . N5 C1AA H1AB 109.5 . . N5 C1AA H1AC 109.5 . . H1AA C1AA H1AB 109.5 . . H1AA C1AA H1AC 109.5 . . H1AB C1AA H1AC 109.5 . . N18 C20 H20A 109.5 . . N18 C20 H20B 109.5 . . N18 C20 H20C 109.5 . . H20A C20 H20B 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C38 C37 H37A 110.1 . . C38 C37 H37B 110.1 . . C37 C37 C38 107.85(19) 2_656 . C37 C37 H37A 110.1 2_656 . C37 C37 H37B 110.1 2_656 . H37A C37 H37B 108.4 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sr1 O2 2.5236(11) . Sr1 O2 2.5237(10) 2_656 Sr1 O1 2.5461(11) 2_656 Sr1 O1 2.5461(11) . Sr1 N2 2.5923(12) . Sr1 N2 2.5923(12) 2_656 Sr1 B1 3.2505(18) . Sr1 B1 3.2505(17) 2_656 P4 O2 1.4838(11) . P4 N0AA 1.6415(14) . P4 N7 1.6579(13) . P4 N5 1.6426(15) . P15 O1 1.4828(12) . P15 N14 1.6532(15) . P15 N18 1.6556(14) . P15 N16 1.6432(14) . N2 C10 1.3764(18) . N2 B1 1.417(2) . N1 H1 0.8600 . N1 C4 1.3832(19) . N1 B1 1.454(2) . N0AA C0AA 1.460(2) . N0AA C12 1.458(2) . N14 C13 1.473(2) . N14 C23 1.467(2) . O39 C38 1.417(2) 2_656 O39 C38 1.418(2) . N7 C2AA 1.466(2) . N7 C3AA 1.459(2) . N5 C4AA 1.438(2) . N5 C1AA 1.456(2) . N18 C19 1.456(3) . N18 C20 1.450(3) . N16 C21 1.459(2) . N16 C17 1.451(2) . C6 C5 1.433(2) . C6 C7 1.412(2) . C6 C1 1.423(2) . C10 C5 1.441(2) . C10 C9 1.407(2) . C5 C4 1.428(2) . C4 C3 1.390(2) . C7 H7 0.9300 . C7 C8 1.374(2) . C2 H2 0.9300 . C2 C1 1.368(3) . C2 C3 1.404(2) . C1 H1A 0.9300 . C3 H3 0.9300 . C8 H8 0.9300 . C8 C9 1.398(2) . C0AA H0AA 0.9600 . C0AA H0AB 0.9600 . C0AA H0AC 0.9600 . C9 H9 0.9300 . B1 B1 1.733(3) 2_656 C13 H13A 0.9600 . C13 H13B 0.9600 . C13 H13C 0.9600 . C23 H23A 0.9600 . C23 H23B 0.9600 . C23 H23C 0.9600 . C4AA H4AA 0.9600 . C4AA H4AB 0.9600 . C4AA H4AC 0.9600 . C12 H12A 0.9600 . C12 H12B 0.9600 . C12 H12C 0.9600 . C2AA H2AA 0.9600 . C2AA H2AB 0.9600 . C2AA H2AC 0.9600 . C19 H19A 0.9600 . C19 H19B 0.9600 . C19 H19C 0.9600 . C21 H21A 0.9600 . C21 H21B 0.9600 . C21 H21C 0.9600 . C17 H17A 0.9600 . C17 H17B 0.9600 . C17 H17C 0.9600 . C3AA H3AA 0.9600 . C3AA H3AB 0.9600 . C3AA H3AC 0.9600 . C38 H38A 0.9700 . C38 H38B 0.9700 . C38 C37 1.464(4) . C1AA H1AA 0.9600 . C1AA H1AB 0.9600 . C1AA H1AC 0.9600 . C20 H20A 0.9600 . C20 H20B 0.9600 . C20 H20C 0.9600 . C37 C37 1.399(7) 2_656 C37 H37A 0.9700 . C37 H37B 0.9700 . 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_4 Sr1 N2 C10 C5 158.78(11) . . Sr1 N2 C10 C9 -20.5(2) . . Sr1 N2 B1 N1 -165.96(11) . . Sr1 N2 B1 B1 14.1(2) . 2_656 O2 P4 N0AA C0AA -40.07(15) . . O2 P4 N0AA C12 154.56(15) . . O2 P4 N7 C2AA -58.25(16) . . O2 P4 N7 C3AA 80.22(16) . . O2 P4 N5 C4AA -18.72(19) . . O2 P4 N5 C1AA 167.53(19) . . O1 P15 N14 C13 59.06(15) . . O1 P15 N14 C23 -82.82(14) . . O1 P15 N18 C19 42.31(16) . . O1 P15 N18 C20 -159.70(17) . . O1 P15 N16 C21 18.32(18) . . O1 P15 N16 C17 -173.45(17) . . N2 C10 C5 C6 -178.43(13) . . N2 C10 C5 C4 2.5(2) . . N2 C10 C9 C8 178.84(15) . . N1 C4 C3 C2 177.60(15) . . N0AA P4 O2 Sr1 53.8(3) . . N0AA P4 N7 C2AA 64.21(15) . . N0AA P4 N7 C3AA -157.32(15) . . N0AA P4 N5 C4AA -141.60(16) . . N0AA P4 N5 C1AA 44.6(2) . . N14 P15 O1 Sr1 31.68(19) . . N14 P15 N18 C19 168.42(14) . . N14 P15 N18 C20 -33.59(19) . . N14 P15 N16 C21 -110.15(16) . . N14 P15 N16 C17 58.08(19) . . O39 C38 C37 C37 12.1(8) . 2_656 N7 P4 O2 Sr1 170.9(3) . . N7 P4 N0AA C0AA -165.09(13) . . N7 P4 N0AA C12 29.54(17) . . N7 P4 N5 C4AA 107.78(17) . . N7 P4 N5 C1AA -66.0(2) . . N5 P4 O2 Sr1 -67.4(3) . . N5 P4 N0AA C0AA 80.67(15) . . N5 P4 N0AA C12 -84.71(17) . . N5 P4 N7 C2AA 179.71(14) . . N5 P4 N7 C3AA -41.83(17) . . N18 P15 O1 Sr1 148.26(15) . . N18 P15 N14 C13 -61.91(14) . . N18 P15 N14 C23 156.21(13) . . N18 P15 N16 C21 139.68(16) . . N18 P15 N16 C17 -52.09(19) . . N16 P15 O1 Sr1 -90.31(16) . . N16 P15 N14 C13 -177.83(12) . . N16 P15 N14 C23 40.29(15) . . N16 P15 N18 C19 -78.30(15) . . N16 P15 N18 C20 79.69(19) . . C6 C5 C4 N1 -177.53(13) . . C6 C5 C4 C3 1.6(2) . . C6 C7 C8 C9 -0.3(3) . . C10 N2 B1 Sr1 167.51(16) . . C10 N2 B1 N1 1.6(2) . . C10 N2 B1 B1 -178.40(16) . 2_656 C10 C5 C4 N1 1.6(2) . . C10 C5 C4 C3 -179.30(14) . . C5 C6 C7 C8 0.7(2) . . C5 C6 C1 C2 -0.1(2) . . C5 C10 C9 C8 -0.5(2) . . C5 C4 C3 C2 -1.5(2) . . C4 N1 B1 Sr1 -40.2(5) . . C4 N1 B1 N2 2.6(2) . . C4 N1 B1 B1 -177.47(15) . 2_656 C7 C6 C5 C10 -1.0(2) . . C7 C6 C5 C4 178.11(14) . . C7 C6 C1 C2 -178.94(16) . . C7 C8 C9 C10 0.2(3) . . C1 C6 C5 C10 -179.92(13) . . C1 C6 C5 C4 -0.8(2) . . C1 C6 C7 C8 179.57(15) . . C1 C2 C3 C4 0.6(2) . . C3 C2 C1 C6 0.2(3) . . C9 C10 C5 C6 0.9(2) . . C9 C10 C5 C4 -178.22(14) . . B1 N2 C10 C5 -4.0(2) . . B1 N2 C10 C9 176.71(14) . . B1 N1 C4 C5 -4.1(2) . . B1 N1 C4 C3 176.86(15) . . C38 O39 C38 C37 -4.5(3) 2_656 .