#------------------------------------------------------------------------------ #$Date: 2010-10-16 22:19:18 +0300 (Sat, 16 Oct 2010) $ #$Revision: 1629 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4063340.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_4063340 loop_ _publ_author_name 'Merle Arrowsmith' 'Michael S. Hill' 'Gabriele Kociok-K\"hon' _publ_section_title ; Dearomatization and C--H Deprotonation with Heavier Group 2 Alkyls: Does Size Matter? ; _journal_issue 19 _journal_name_full Organometallics _journal_page_first 4203 _journal_page_last 4206 _journal_volume 29 _journal_year 2010 _chemical_formula_moiety 'C222 H294 Sr6 N18 O6, 6(C6 H6)' _chemical_formula_sum 'C258 H330 N18 O6 Sr6' _chemical_formula_weight 4305.12 _chemical_name_systematic ; ? ; _space_group_IT_number 205 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 28.6787(3) _cell_length_b 28.6787(3) _cell_length_c 28.6787(3) _cell_measurement_reflns_used 125137 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.028 _cell_measurement_theta_min 2.910 _cell_volume 23587.3(4) _computing_cell_refinement 'HKL Scalepack (Otwinski & Minor, 1997)' _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_data_reduction ; DENZO-SCALEPACK Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data Collected in Oscillation Mode ", Methods in Enzymology, Volume 276: Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press. ; _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _computing_structure_refinement ; SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). Sheldrick, G.M., Instit\"ut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998 ; _computing_structure_solution ; SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. (1999) J. Appl. Cryst. 32, 115-119 ; _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.964 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method '272 0.7 degree images with \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1521 _diffrn_reflns_av_sigmaI/netI 0.0637 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 74769 _diffrn_reflns_theta_full 25.02 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 3.01 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.406 _exptl_absorpt_correction_type none _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.212 _exptl_crystal_density_method 'not measured' _exptl_crystal_description octahedron _exptl_crystal_F_000 9120 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.280 _refine_diff_density_min -0.283 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 445 _refine_ls_number_reflns 6706 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0892 _refine_ls_R_factor_gt 0.0472 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+25.6530P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0827 _refine_ls_wR_factor_ref 0.0962 _reflns_number_gt 4643 _reflns_number_total 6706 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file om100649z_si_002.cif _[local]_cod_data_source_block k09msh29 _cod_database_code 4063340 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' '-y, -z, -x' 'y-1/2, z, -x-1/2' '-y-1/2, z-1/2, x' 'y, -z-1/2, x-1/2' '-z, -x, -y' 'z, -x-1/2, y-1/2' 'z-1/2, x, -y-1/2' '-z-1/2, x-1/2, y' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr Sr 0.213931(11) 0.467691(11) 0.086263(11) 0.02755(10) Uani 1 1 d . . . N1 N 0.16951(9) 0.39238(9) 0.07639(9) 0.0289(6) Uani 1 1 d . . . N2 N 0.16662(9) 0.45835(9) 0.01205(9) 0.0267(6) Uani 1 1 d . . . N3 N 0.24233(9) 0.51029(9) 0.01759(9) 0.0315(7) Uani 1 1 d . . . C1 C 0.17718(11) 0.35515(11) 0.10878(12) 0.0300(8) Uani 1 1 d . . . C2 C 0.21049(12) 0.32099(12) 0.09852(13) 0.0369(9) Uani 1 1 d . . . C3 C 0.23297(13) 0.31845(13) 0.05067(14) 0.0454(10) Uani 1 1 d . . . H3 H 0.2241 0.3472 0.0331 0.054 Uiso 1 1 calc R . . C4 C 0.21604(17) 0.27692(16) 0.02340(16) 0.0691(13) Uani 1 1 d . . . H4A H 0.2313 0.2763 -0.0071 0.104 Uiso 1 1 calc R . . H4B H 0.1822 0.2791 0.0192 0.104 Uiso 1 1 calc R . . H4C H 0.2236 0.2483 0.0404 0.104 Uiso 1 1 calc R . . C5 C 0.28638(17) 0.3168(2) 0.0540(2) 0.097(2) Uani 1 1 d . . . H5A H 0.2976 0.3440 0.0714 0.146 Uiso 1 1 calc R . . H5B H 0.2997 0.3172 0.0225 0.146 Uiso 1 1 calc R . . H5C H 0.2959 0.2882 0.0701 0.146 Uiso 1 1 calc R . . C6 C 0.22230(13) 0.28870(13) 0.13291(15) 0.0468(10) Uani 1 1 d . . . H6 H 0.2452 0.2657 0.1263 0.056 Uiso 1 1 calc R . . C7 C 0.20159(14) 0.28925(14) 0.17628(14) 0.0489(10) Uani 1 1 d . . . H7 H 0.2105 0.2672 0.1994 0.059 Uiso 1 1 calc R . . C8 C 0.16792(14) 0.32205(13) 0.18565(13) 0.0444(10) Uani 1 1 d . . . H8 H 0.1531 0.3220 0.2153 0.053 Uiso 1 1 calc R . . C9 C 0.15500(12) 0.35541(12) 0.15272(12) 0.0336(8) Uani 1 1 d . . . C10 C 0.11734(12) 0.39095(12) 0.16476(13) 0.0378(9) Uani 1 1 d . . . H10 H 0.1098 0.4086 0.1356 0.045 Uiso 1 1 calc R . . C11 C 0.07223(14) 0.36756(15) 0.18168(16) 0.0582(12) Uani 1 1 d . . . H11A H 0.0611 0.3458 0.1579 0.087 Uiso 1 1 calc R . . H11B H 0.0484 0.3914 0.1873 0.087 Uiso 1 1 calc R . . H11C H 0.0784 0.3506 0.2107 0.087 Uiso 1 1 calc R . . C12 C 0.13515(16) 0.42601(15) 0.20055(16) 0.0629(13) Uani 1 1 d . . . H12A H 0.1645 0.4396 0.1896 0.094 Uiso 1 1 calc R . . H12B H 0.1404 0.4102 0.2304 0.094 Uiso 1 1 calc R . . H12C H 0.1120 0.4508 0.2047 0.094 Uiso 1 1 calc R . . C13 C 0.13371(11) 0.38845(11) 0.04657(11) 0.0275(8) Uani 1 1 d . . . C14 C 0.10144(12) 0.35278(12) 0.04412(12) 0.0332(8) Uani 1 1 d . . . H14A H 0.1033 0.3273 0.0652 0.040 Uiso 1 1 calc R . . H14B H 0.0774 0.3537 0.0214 0.040 Uiso 1 1 calc R . . C15 C 0.12991(11) 0.42870(11) 0.01261(11) 0.0270(7) Uani 1 1 d . . . C16 C 0.09198(12) 0.43626(12) -0.01621(11) 0.0323(8) Uani 1 1 d . . . H16 H 0.0664 0.4153 -0.0162 0.039 Uiso 1 1 calc R . . C17 C 0.09197(12) 0.47496(12) -0.04509(12) 0.0363(9) Uani 1 1 d . . . H17 H 0.0657 0.4812 -0.0643 0.044 Uiso 1 1 calc R . . C18 C 0.12961(12) 0.50437(12) -0.04607(12) 0.0356(9) Uani 1 1 d . . . H18 H 0.1297 0.5308 -0.0660 0.043 Uiso 1 1 calc R . . C19 C 0.16799(11) 0.49500(11) -0.01735(11) 0.0295(8) Uani 1 1 d . . . C20 C 0.21235(12) 0.52227(11) -0.01738(12) 0.0317(8) Uani 1 1 d . . . C21 C 0.21987(14) 0.55426(13) -0.05155(13) 0.0448(10) Uani 1 1 d . . . H21A H 0.2485 0.5709 -0.0526 0.054 Uiso 1 1 calc R . . H21B H 0.1965 0.5600 -0.0743 0.054 Uiso 1 1 calc R . . C22 C 0.28897(12) 0.52667(12) 0.01336(12) 0.0330(8) Uani 1 1 d . . . C23 C 0.30365(12) 0.56683(12) 0.03792(12) 0.0353(8) Uani 1 1 d . . . C24 C 0.26883(13) 0.59628(13) 0.06496(13) 0.0430(10) Uani 1 1 d . . . H24 H 0.2371 0.5835 0.0584 0.052 Uiso 1 1 calc R . . C26 C 0.27665(18) 0.59289(18) 0.11649(15) 0.0742(15) Uani 1 1 d . . . H26A H 0.2792 0.5600 0.1255 0.111 Uiso 1 1 calc R . . H26B H 0.2503 0.6072 0.1330 0.111 Uiso 1 1 calc R . . H26C H 0.3055 0.6093 0.1247 0.111 Uiso 1 1 calc R . . C25 C 0.26906(16) 0.64697(15) 0.04928(17) 0.0643(13) Uani 1 1 d . . . H25A H 0.2600 0.6488 0.0164 0.096 Uiso 1 1 calc R . . H25B H 0.3004 0.6600 0.0532 0.096 Uiso 1 1 calc R . . H25C H 0.2469 0.6648 0.0682 0.096 Uiso 1 1 calc R . . C27 C 0.35078(13) 0.57889(13) 0.03774(13) 0.0421(9) Uani 1 1 d . . . H27 H 0.3610 0.6051 0.0553 0.051 Uiso 1 1 calc R . . C28 C 0.38276(14) 0.55327(14) 0.01243(14) 0.0470(10) Uani 1 1 d . . . H28 H 0.4147 0.5620 0.0123 0.056 Uiso 1 1 calc R . . C29 C 0.36806(13) 0.51507(14) -0.01264(13) 0.0441(10) Uani 1 1 d . . . H29 H 0.3902 0.4979 -0.0303 0.053 Uiso 1 1 calc R . . C30 C 0.32178(12) 0.50093(13) -0.01283(12) 0.0378(9) Uani 1 1 d . B . C31 C 0.30686(15) 0.45849(14) -0.04007(14) 0.0488(10) Uani 1 1 d D . . H31 H 0.2736 0.4504 -0.0336 0.059 Uiso 0.50 1 calc PR A 1 H31A H 0.2721 0.4599 -0.0379 0.059 Uiso 0.50 1 calc PR A 2 C32 C 0.3401(6) 0.4165(7) -0.0281(8) 0.079(6) Uani 0.50 1 d PD B 1 H32A H 0.3269 0.3876 -0.0407 0.119 Uiso 0.50 1 calc PR B 1 H32B H 0.3432 0.4138 0.0058 0.119 Uiso 0.50 1 calc PR B 1 H32C H 0.3708 0.4220 -0.0420 0.119 Uiso 0.50 1 calc PR B 1 C32A C 0.3181(6) 0.4137(7) -0.0157(8) 0.080(5) Uani 0.50 1 d P B 2 H32D H 0.3073 0.3874 -0.0347 0.119 Uiso 0.50 1 calc PR B 2 H32E H 0.3024 0.4130 0.0147 0.119 Uiso 0.50 1 calc PR B 2 H32F H 0.3519 0.4114 -0.0112 0.119 Uiso 0.50 1 calc PR B 2 C33 C 0.3155(2) 0.46367(19) -0.09159(16) 0.0813(16) Uani 1 1 d . B . H33A H 0.3491 0.4651 -0.0974 0.122 Uiso 1 1 calc R . . H33B H 0.3007 0.4924 -0.1028 0.122 Uiso 1 1 calc R . . H33C H 0.3022 0.4369 -0.1081 0.122 Uiso 1 1 calc R . . O O 0.28708(9) 0.44223(9) 0.12593(9) 0.0467(7) Uani 1 1 d . . . C41 C 0.33397(14) 0.45777(17) 0.11731(18) 0.0654(13) Uani 1 1 d . . . H41A H 0.3399 0.4875 0.1338 0.078 Uiso 1 1 calc R . . H41B H 0.3389 0.4627 0.0835 0.078 Uiso 1 1 calc R . . C42 C 0.36528(17) 0.42132(19) 0.1347(3) 0.100(2) Uani 1 1 d . . . H42A H 0.3798 0.4045 0.1083 0.119 Uiso 1 1 calc R . . H42B H 0.3903 0.4353 0.1539 0.119 Uiso 1 1 calc R . . C43 C 0.33738(16) 0.38910(18) 0.16282(17) 0.0701(14) Uani 1 1 d . . . H43A H 0.3506 0.3861 0.1946 0.084 Uiso 1 1 calc R . . H43B H 0.3365 0.3578 0.1482 0.084 Uiso 1 1 calc R . . C44 C 0.28939(14) 0.41006(16) 0.16465(15) 0.0573(12) Uani 1 1 d . . . H44A H 0.2653 0.3855 0.1615 0.069 Uiso 1 1 calc R . . H44B H 0.2845 0.4266 0.1945 0.069 Uiso 1 1 calc R . . C51 C 0.18695(15) 0.68452(17) -0.06330(16) 0.0589(12) Uani 1 1 d . . . H51 H 0.1784 0.6582 -0.0451 0.071 Uiso 1 1 calc R . . C52 C 0.21040(15) 0.67852(16) -0.10434(16) 0.0570(11) Uani 1 1 d . . . H52 H 0.2180 0.6480 -0.1147 0.068 Uiso 1 1 calc R . . C53 C 0.22302(15) 0.71639(17) -0.13064(16) 0.0587(12) Uani 1 1 d . . . H53 H 0.2394 0.7120 -0.1591 0.070 Uiso 1 1 calc R . . C54 C 0.21197(15) 0.76079(16) -0.11592(16) 0.0570(11) Uani 1 1 d . . . H54 H 0.2210 0.7870 -0.1340 0.068 Uiso 1 1 calc R . . C55 C 0.18801(17) 0.76696(17) -0.07508(17) 0.0633(13) Uani 1 1 d . . . H55 H 0.1799 0.7975 -0.0651 0.076 Uiso 1 1 calc R . . C56 C 0.17565(16) 0.72894(18) -0.04833(16) 0.0640(13) Uani 1 1 d . . . H56 H 0.1595 0.7333 -0.0198 0.077 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 Sr 0.02693(18) 0.02948(18) 0.02623(18) 0.00253(14) -0.00311(13) -0.00219(14) N1 0.0288(16) 0.0250(15) 0.0331(17) 0.0050(12) -0.0051(13) -0.0001(12) N2 0.0304(16) 0.0257(15) 0.0240(15) -0.0039(12) -0.0022(12) 0.0022(12) N3 0.0326(16) 0.0332(16) 0.0287(16) 0.0059(13) -0.0026(13) -0.0070(13) C1 0.0281(19) 0.0268(19) 0.035(2) 0.0019(15) -0.0061(15) -0.0036(15) C2 0.034(2) 0.031(2) 0.046(2) 0.0036(17) -0.0034(17) 0.0025(17) C3 0.045(2) 0.033(2) 0.058(3) 0.0037(18) 0.013(2) 0.0080(18) C4 0.076(3) 0.075(3) 0.057(3) -0.010(2) 0.004(2) -0.016(3) C5 0.056(3) 0.148(6) 0.088(4) -0.042(4) 0.025(3) -0.031(3) C6 0.039(2) 0.036(2) 0.066(3) 0.007(2) -0.003(2) 0.0092(18) C7 0.052(3) 0.045(2) 0.050(3) 0.015(2) -0.007(2) 0.011(2) C8 0.048(2) 0.046(2) 0.039(2) 0.0140(19) -0.0002(18) 0.0032(19) C9 0.035(2) 0.0291(19) 0.036(2) 0.0025(16) -0.0036(16) 0.0000(16) C10 0.043(2) 0.036(2) 0.035(2) 0.0059(17) 0.0024(17) 0.0054(17) C11 0.049(3) 0.054(3) 0.072(3) 0.013(2) 0.016(2) 0.009(2) C12 0.066(3) 0.057(3) 0.066(3) -0.010(2) -0.007(2) 0.015(2) C13 0.0287(19) 0.0239(18) 0.0300(19) -0.0029(14) 0.0023(15) 0.0042(15) C14 0.035(2) 0.031(2) 0.033(2) -0.0011(15) -0.0070(16) -0.0015(16) C15 0.0284(19) 0.0249(18) 0.0276(19) -0.0076(14) -0.0030(15) 0.0043(15) C16 0.0284(19) 0.035(2) 0.034(2) -0.0069(16) -0.0073(16) 0.0007(16) C17 0.037(2) 0.040(2) 0.032(2) -0.0053(16) -0.0118(16) 0.0076(17) C18 0.042(2) 0.033(2) 0.032(2) 0.0036(16) -0.0075(16) 0.0079(17) C19 0.036(2) 0.0265(18) 0.0262(18) -0.0021(15) -0.0025(15) 0.0055(15) C20 0.036(2) 0.0283(19) 0.0307(19) 0.0026(15) 0.0012(16) 0.0037(16) C21 0.043(2) 0.048(2) 0.043(2) 0.0178(19) -0.0062(18) -0.0054(19) C22 0.032(2) 0.036(2) 0.0311(19) 0.0111(16) 0.0004(15) -0.0022(16) C23 0.032(2) 0.039(2) 0.035(2) 0.0071(17) 0.0007(16) -0.0042(16) C24 0.040(2) 0.038(2) 0.051(2) -0.0044(18) 0.0085(18) -0.0141(18) C26 0.083(4) 0.092(4) 0.047(3) -0.008(3) 0.008(2) 0.014(3) C25 0.054(3) 0.052(3) 0.087(4) -0.001(2) 0.012(2) 0.005(2) C27 0.039(2) 0.045(2) 0.043(2) 0.0084(18) -0.0026(18) -0.0087(18) C28 0.030(2) 0.059(3) 0.051(3) 0.012(2) -0.0001(19) -0.0019(19) C29 0.039(2) 0.051(3) 0.043(2) 0.010(2) 0.0101(18) 0.0064(19) C30 0.039(2) 0.041(2) 0.033(2) 0.0062(17) 0.0036(17) 0.0005(18) C31 0.051(3) 0.048(3) 0.047(3) -0.005(2) 0.011(2) -0.001(2) C32 0.129(18) 0.040(7) 0.069(11) 0.004(6) 0.006(10) 0.020(11) C32A 0.102(14) 0.047(7) 0.089(15) 0.001(8) -0.018(9) -0.006(9) C33 0.096(4) 0.098(4) 0.050(3) -0.012(3) 0.003(3) -0.018(3) O 0.0352(15) 0.0551(17) 0.0498(16) 0.0122(13) -0.0115(12) 0.0002(13) C41 0.040(3) 0.074(3) 0.082(3) 0.024(3) -0.014(2) -0.008(2) C42 0.043(3) 0.072(4) 0.183(7) 0.043(4) 0.007(3) 0.012(3) C43 0.064(3) 0.081(4) 0.066(3) 0.017(3) -0.005(3) 0.024(3) C44 0.046(3) 0.072(3) 0.054(3) 0.023(2) -0.009(2) 0.004(2) C51 0.053(3) 0.063(3) 0.061(3) 0.004(2) -0.009(2) -0.004(2) C52 0.051(3) 0.054(3) 0.066(3) -0.005(2) -0.006(2) 0.001(2) C53 0.047(3) 0.071(3) 0.058(3) -0.003(3) -0.006(2) -0.001(2) C54 0.055(3) 0.059(3) 0.057(3) 0.004(2) -0.017(2) -0.006(2) C55 0.073(3) 0.054(3) 0.063(3) -0.010(2) -0.016(3) 0.002(2) C56 0.058(3) 0.084(4) 0.050(3) -0.010(3) -0.002(2) 0.002(3) 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' 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' 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 _geom_angle_publ_flag N3 Sr O 103.43(9) . . ? N3 Sr N1 120.21(9) . . ? O Sr N1 103.01(8) . . ? N3 Sr N2 63.73(9) . . ? O Sr N2 143.20(9) . . ? N1 Sr N2 62.98(8) . . ? N3 Sr C14 87.92(9) . 19_665 ? O Sr C14 134.20(9) . 19_665 ? N1 Sr C14 109.02(9) . 19_665 ? N2 Sr C14 81.66(9) . 19_665 ? N3 Sr C19 45.70(9) . . ? O Sr C19 143.60(8) . . ? N1 Sr C19 84.37(8) . . ? N2 Sr C19 21.38(8) . . ? C14 Sr C19 72.58(9) 19_665 . ? N3 Sr C20 20.52(8) . . ? O Sr C20 123.44(8) . . ? N1 Sr C20 107.02(8) . . ? N2 Sr C20 45.58(8) . . ? C14 Sr C20 76.99(9) 19_665 . ? C19 Sr C20 25.74(8) . . ? N3 Sr C15 84.28(8) . . ? O Sr C15 141.64(8) . . ? N1 Sr C15 44.74(8) . . ? N2 Sr C15 20.58(8) . . ? C14 Sr C15 82.87(8) 19_665 . ? C19 Sr C15 40.91(8) . . ? C20 Sr C15 66.00(8) . . ? C13 N1 C1 117.9(3) . . ? C13 N1 Sr 122.0(2) . . ? C1 N1 Sr 119.19(19) . . ? C19 N2 C15 121.3(3) . . ? C19 N2 Sr 115.3(2) . . ? C15 N2 Sr 118.2(2) . . ? C20 N3 C22 116.5(3) . . ? C20 N3 Sr 120.4(2) . . ? C22 N3 Sr 123.0(2) . . ? C2 C1 C9 119.9(3) . . ? C2 C1 N1 119.4(3) . . ? C9 C1 N1 120.4(3) . . ? C6 C2 C1 118.8(3) . . ? C6 C2 C3 120.3(3) . . ? C1 C2 C3 120.9(3) . . ? C4 C3 C2 111.8(3) . . ? C4 C3 C5 109.2(4) . . ? C2 C3 C5 111.7(4) . . ? C4 C3 H3 108.0 . . ? C2 C3 H3 108.0 . . ? C5 C3 H3 108.0 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C5 H5A 109.5 . . ? C3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C2 121.7(4) . . ? C7 C6 H6 119.1 . . ? C2 C6 H6 119.1 . . ? C8 C7 C6 119.1(4) . . ? C8 C7 H7 120.4 . . ? C6 C7 H7 120.4 . . ? C7 C8 C9 121.6(4) . . ? C7 C8 H8 119.2 . . ? C9 C8 H8 119.2 . . ? C8 C9 C1 118.8(3) . . ? C8 C9 C10 119.6(3) . . ? C1 C9 C10 121.7(3) . . ? C9 C10 C12 110.9(3) . . ? C9 C10 C11 112.1(3) . . ? C12 C10 C11 110.9(3) . . ? C9 C10 H10 107.6 . . ? C12 C10 H10 107.6 . . ? C11 C10 H10 107.6 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 C14 127.4(3) . . ? N1 C13 C15 113.7(3) . . ? C14 C13 C15 118.9(3) . . ? C13 C14 Sr 128.2(2) . 22_565 ? C13 C14 H14A 120.0 . . ? Sr C14 H14A 89.0 22_565 . ? C13 C14 H14B 120.0 . . ? Sr C14 H14B 53.1 22_565 . ? H14A C14 H14B 120.0 . . ? N2 C15 C16 120.4(3) . . ? N2 C15 C13 115.5(3) . . ? C16 C15 C13 124.1(3) . . ? N2 C15 Sr 41.24(14) . . ? C16 C15 Sr 151.5(2) . . ? C13 C15 Sr 78.45(17) . . ? C15 C16 C17 118.9(3) . . ? C15 C16 H16 120.6 . . ? C17 C16 H16 120.6 . . ? C18 C17 C16 120.4(3) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C19 119.3(3) . . ? C17 C18 H18 120.4 . . ? C19 C18 H18 120.4 . . ? N2 C19 C18 119.6(3) . . ? N2 C19 C20 115.7(3) . . ? C18 C19 C20 124.7(3) . . ? N2 C19 Sr 43.36(15) . . ? C18 C19 Sr 151.3(2) . . ? C20 C19 Sr 77.73(18) . . ? C21 C20 N3 126.8(3) . . ? C21 C20 C19 119.3(3) . . ? N3 C20 C19 113.9(3) . . ? C21 C20 Sr 161.8(3) . . ? N3 C20 Sr 39.12(15) . . ? C19 C20 Sr 76.53(17) . . ? C20 C21 H21A 120.0 . . ? C20 C21 H21B 120.0 . . ? H21A C21 H21B 120.0 . . ? C30 C22 C23 119.5(3) . . ? C30 C22 N3 119.9(3) . . ? C23 C22 N3 120.4(3) . . ? C27 C23 C22 119.2(3) . . ? C27 C23 C24 120.0(3) . . ? C22 C23 C24 120.7(3) . . ? C26 C24 C23 111.6(3) . . ? C26 C24 C25 110.7(4) . . ? C23 C24 C25 112.2(3) . . ? C26 C24 H24 107.4 . . ? C23 C24 H24 107.4 . . ? C25 C24 H24 107.4 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C28 C27 C23 120.9(4) . . ? C28 C27 H27 119.6 . . ? C23 C27 H27 119.6 . . ? C29 C28 C27 119.6(4) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C28 C29 C30 121.8(4) . . ? C28 C29 H29 119.1 . . ? C30 C29 H29 119.1 . . ? C29 C30 C22 118.8(3) . . ? C29 C30 C31 120.6(3) . . ? C22 C30 C31 120.6(3) . . ? C32A C31 C33 120.5(9) . . ? C32A C31 C30 112.9(10) . . ? C33 C31 C30 112.5(4) . . ? C33 C31 C32 101.0(8) . . ? C30 C31 C32 109.5(10) . . ? C32A C31 H31 85.5 . . ? C33 C31 H31 111.2 . . ? C30 C31 H31 111.2 . . ? C32 C31 H31 111.2 . . ? C32A C31 H31A 102.7 . . ? C33 C31 H31A 102.7 . . ? C30 C31 H31A 102.7 . . ? C32 C31 H31A 128.3 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? C31 C32A H32D 109.5 . . ? C31 C32A H32E 109.5 . . ? H32D C32A H32E 109.5 . . ? C31 C32A H32F 109.5 . . ? H32D C32A H32F 109.5 . . ? H32E C32A H32F 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C41 O C44 106.7(3) . . ? C41 O Sr 128.1(2) . . ? C44 O Sr 125.1(2) . . ? O C41 C42 107.1(4) . . ? O C41 H41A 110.3 . . ? C42 C41 H41A 110.3 . . ? O C41 H41B 110.3 . . ? C42 C41 H41B 110.3 . . ? H41A C41 H41B 108.6 . . ? C43 C42 C41 107.6(4) . . ? C43 C42 H42A 110.2 . . ? C41 C42 H42A 110.2 . . ? C43 C42 H42B 110.2 . . ? C41 C42 H42B 110.2 . . ? H42A C42 H42B 108.5 . . ? C42 C43 C44 105.5(4) . . ? C42 C43 H43A 110.6 . . ? C44 C43 H43A 110.6 . . ? C42 C43 H43B 110.6 . . ? C44 C43 H43B 110.6 . . ? H43A C43 H43B 108.8 . . ? O C44 C43 105.7(3) . . ? O C44 H44A 110.6 . . ? C43 C44 H44A 110.6 . . ? O C44 H44B 110.6 . . ? C43 C44 H44B 110.6 . . ? H44A C44 H44B 108.7 . . ? C52 C51 C56 119.9(5) . . ? C52 C51 H51 120.0 . . ? C56 C51 H51 120.0 . . ? C51 C52 C53 120.3(4) . . ? C51 C52 H52 119.9 . . ? C53 C52 H52 119.9 . . ? C52 C53 C54 120.2(4) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C55 C54 C53 119.8(4) . . ? C55 C54 H54 120.1 . . ? C53 C54 H54 120.1 . . ? C54 C55 C56 120.2(4) . . ? C54 C55 H55 119.9 . . ? C56 C55 H55 119.9 . . ? C55 C56 C51 119.7(4) . . ? C55 C56 H56 120.1 . . ? C51 C56 H56 120.1 . . ? 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 Sr N3 2.456(3) . ? Sr O 2.495(2) . ? Sr N1 2.524(3) . ? Sr N2 2.538(3) . ? Sr C14 2.942(3) 19_665 ? Sr C19 3.344(3) . ? Sr C20 3.360(3) . ? Sr C15 3.394(3) . ? N1 C13 1.341(4) . ? N1 C1 1.432(4) . ? N2 C19 1.348(4) . ? N2 C15 1.353(4) . ? N3 C20 1.365(4) . ? N3 C22 1.423(4) . ? C1 C2 1.400(5) . ? C1 C9 1.412(5) . ? C2 C6 1.395(5) . ? C2 C3 1.518(5) . ? C3 C4 1.505(6) . ? C3 C5 1.535(6) . ? C3 H3 1.0000 . ? 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 C7 1.378(5) . ? C6 H6 0.9500 . ? C7 C8 1.375(5) . ? C7 H7 0.9500 . ? C8 C9 1.395(5) . ? C8 H8 0.9500 . ? C9 C10 1.525(5) . ? C10 C12 1.525(5) . ? C10 C11 1.536(5) . ? C10 H10 1.0000 . ? 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 1.381(5) . ? C13 C15 1.514(4) . ? C14 Sr 2.942(3) 22_565 ? C14 H14A 0.9500 . ? C14 H14B 0.9500 . ? C15 C16 1.383(4) . ? C16 C17 1.385(5) . ? C16 H16 0.9500 . ? C17 C18 1.370(5) . ? C17 H17 0.9500 . ? C18 C19 1.401(5) . ? C18 H18 0.9500 . ? C19 C20 1.493(5) . ? C20 C21 1.360(5) . ? C21 H21A 0.9500 . ? C21 H21B 0.9500 . ? C22 C30 1.412(5) . ? C22 C23 1.414(5) . ? C23 C27 1.395(5) . ? C23 C24 1.521(5) . ? C24 C26 1.498(6) . ? C24 C25 1.522(5) . ? C24 H24 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C27 C28 1.381(5) . ? C27 H27 0.9500 . ? C28 C29 1.377(5) . ? C28 H28 0.9500 . ? C29 C30 1.388(5) . ? C29 H29 0.9500 . ? C30 C31 1.508(5) . ? C31 C32A 1.497(19) . ? C31 C33 1.506(6) . ? C31 C32 1.573(15) . ? C31 H31 1.0000 . ? C31 H31A 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C32A H32D 0.9800 . ? C32A H32E 0.9800 . ? C32A H32F 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? O C41 1.438(5) . ? O C44 1.445(4) . ? C41 C42 1.465(6) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.465(7) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.503(6) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C51 C52 1.366(6) . ? C51 C56 1.383(6) . ? C51 H51 0.9500 . ? C52 C53 1.371(6) . ? C52 H52 0.9500 . ? C53 C54 1.378(6) . ? C53 H53 0.9500 . ? C54 C55 1.370(6) . ? C54 H54 0.9500 . ? C55 C56 1.379(6) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ?