#------------------------------------------------------------------------------ #$Date: 2019-03-21 05:33:39 +0200 (Thu, 21 Mar 2019) $ #$Revision: 214248 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/83/2108389.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108389 loop_ _publ_author_name 'Marabello, Domenica' 'Antoniotti, Paola' 'Benzi, Paola' 'Cariati, Elena' 'Lo Presti, Leonardo' 'Canepa, Carlo' _publ_section_title ; Developing new SrI~2~ and \b-D-fructopyranose-based metal--organic frameworks with nonlinear optical properties ; _journal_coeditor_code UM5025SUP1 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520619001951 _journal_volume 75 _journal_year 2019 _chemical_formula_moiety 'C12 H24 O12 Sr, 2(I)' _chemical_formula_sum 'C12 H24 I2 O12 Sr' _chemical_formula_weight 701.73 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 92.803(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.8592(4) _cell_length_b 12.9355(5) _cell_length_c 9.9504(3) _cell_measurement_reflns_used 3544 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 63.6010 _cell_measurement_theta_min 4.4250 _cell_volume 1010.37(7) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _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 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.2890 _diffrn_detector_type Ruby _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 16.00 116.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 42.4450 57.0000 -120.0000 100 #__ type_ start__ end____ width___ exp.time_ 2 omega -23.00 60.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 42.4450 -57.0000 90.0000 83 #__ type_ start__ end____ width___ exp.time_ 3 omega -4.00 64.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 42.4450 -57.0000 -60.0000 68 #__ type_ start__ end____ width___ exp.time_ 4 omega 39.00 123.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -70.0000 26.8711 84 #__ type_ start__ end____ width___ exp.time_ 5 omega 58.00 84.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -68.0000 101.3480 26 #__ type_ start__ end____ width___ exp.time_ 6 omega 51.00 89.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -70.0000 58.8712 38 #__ type_ start__ end____ width___ exp.time_ 7 omega 53.00 115.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -70.0000 -55.9491 62 #__ type_ start__ end____ width___ exp.time_ 8 omega 13.00 88.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -15.0000 -150.0000 75 #__ type_ start__ end____ width___ exp.time_ 9 omega 68.00 162.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 45.0000 -150.0000 94 #__ type_ start__ end____ width___ exp.time_ 10 omega 48.00 74.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -61.0000 -30.0000 26 #__ type_ start__ end____ width___ exp.time_ 11 omega 28.00 53.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -30.0000 30.0000 25 #__ type_ start__ end____ width___ exp.time_ 12 omega 71.00 146.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 45.0000 -30.0000 75 #__ type_ start__ end____ width___ exp.time_ 13 omega 21.00 54.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -45.0000 -30.0000 33 #__ type_ start__ end____ width___ exp.time_ 14 omega 29.00 77.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -45.0000 -150.0000 48 #__ type_ start__ end____ width___ exp.time_ 15 omega 42.00 69.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -30.0000 -30.0000 27 #__ type_ start__ end____ width___ exp.time_ 16 omega 87.00 122.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -64.0000 102.3434 35 #__ type_ start__ end____ width___ exp.time_ 17 omega 64.00 155.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 30.0000 120.0000 91 #__ type_ start__ end____ width___ exp.time_ 18 omega 16.00 46.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -30.0000 120.0000 30 #__ type_ start__ end____ width___ exp.time_ 19 omega 29.00 116.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -70.0000 -137.5728 87 #__ type_ start__ end____ width___ exp.time_ 20 omega 85.00 127.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 61.0000 120.0000 42 #__ type_ start__ end____ width___ exp.time_ 21 omega 62.00 87.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -70.0000 177.9579 25 #__ type_ start__ end____ width___ exp.time_ 22 omega 18.00 43.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -30.0000 -150.0000 25 #__ type_ start__ end____ width___ exp.time_ 23 omega 115.00 156.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 45.0000 -180.0000 41 #__ type_ start__ end____ width___ exp.time_ 24 omega 40.00 82.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 92.5000 -70.0000 135.7787 42 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0340182000 _diffrn_orient_matrix_UB_12 0.1173136000 _diffrn_orient_matrix_UB_13 -0.0039164000 _diffrn_orient_matrix_UB_21 0.0131124000 _diffrn_orient_matrix_UB_22 0.0034195000 _diffrn_orient_matrix_UB_23 0.1549017000 _diffrn_orient_matrix_UB_31 0.1927895000 _diffrn_orient_matrix_UB_32 0.0204800000 _diffrn_orient_matrix_UB_33 -0.0035492000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_unetI/netI 0.0439 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 8924 _diffrn_reflns_point_group_measured_fraction_full 0.920 _diffrn_reflns_point_group_measured_fraction_max 0.920 _diffrn_reflns_theta_full 67.157 _diffrn_reflns_theta_max 67.157 _diffrn_reflns_theta_min 4.444 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 28.236 _exptl_absorpt_correction_T_max 0.881 _exptl_absorpt_correction_T_min 0.774 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.307 _exptl_crystal_description prismatic _exptl_crystal_F_000 672 _exptl_crystal_size_max 0.0577 _exptl_crystal_size_mid 0.0335 _exptl_crystal_size_min 0.0228 _refine_diff_density_max 0.941 _refine_diff_density_min -0.642 _refine_diff_density_rms 0.111 _refine_ls_abs_structure_details ; Flack x determined using 1184 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.032(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 255 _refine_ls_number_reflns 3344 _refine_ls_number_restraints 15 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0441 _refine_ls_R_factor_gt 0.0370 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.2566P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0873 _refine_ls_wR_factor_ref 0.0922 _reflns_Friedel_coverage 0.796 _reflns_Friedel_fraction_full 0.857 _reflns_Friedel_fraction_max 0.857 _reflns_number_gt 3018 _reflns_number_total 3344 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file um5025sup1.cif _cod_data_source_block 1 _cod_database_code 2108389 _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_hkl_checksum 55052 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr -1.13549(14) -0.59488(8) -0.33503(10) 0.0395(3) Uani 1 1 d D . . . O1 O -0.5610(11) -0.5435(8) -0.0054(8) 0.049(2) Uani 1 1 d . . . . O2 O -0.9190(12) -0.5724(8) -0.1241(9) 0.054(2) Uani 1 1 d D . . . H2 H -0.888(10) -0.522(4) -0.072(9) 0.081 Uiso 1 1 d DR . . . O3 O -0.8097(11) -0.6242(8) -0.3616(8) 0.051(2) Uani 1 1 d D . . . H3 H -0.765(5) -0.644(12) -0.433(4) 0.076 Uiso 1 1 d DR . . . O4 O -0.4598(11) -0.5408(8) -0.3567(8) 0.052(2) Uani 1 1 d . . . . H4 H -0.3686 -0.5138 -0.3334 0.078 Uiso 1 1 calc R . . . O5 O -0.3446(10) -0.6217(6) -0.1236(8) 0.042(2) Uani 1 1 d . . . . H5 H -0.2823 -0.6243 -0.0552 0.063 Uiso 1 1 calc R . . . O6 O -0.2152(13) -0.4396(7) -0.1761(10) 0.056(2) Uani 1 1 d . . . . H6 H -0.1698 -0.3826 -0.1767 0.084 Uiso 1 1 calc R . . . O7 O -0.8552(14) -0.4647(7) -0.7844(10) 0.055(2) Uani 1 1 d . . . . O8 O -1.0580(17) -0.5775(7) -0.5939(9) 0.068(3) Uani 1 1 d D . . . H8 H -1.03(2) -0.622(5) -0.651(4) 0.102 Uiso 1 1 d DR . . . O9 O -1.1147(17) -0.4162(7) -0.4444(10) 0.070(3) Uani 1 1 d D . . . H9 H -1.14(3) -0.360(2) -0.406(8) 0.106 Uiso 1 1 d DR . . . O10 O -0.8432(12) -0.2705(7) -0.5180(8) 0.054(2) Uani 1 1 d . . . . H10 H -0.8799 -0.2667 -0.4425 0.081 Uiso 1 1 calc R . . . O11 O -0.8679(11) -0.2828(7) -0.7808(7) 0.0464(19) Uani 1 1 d . . . . H11 H -0.7875 -0.2462 -0.8000 0.070 Uiso 1 1 calc R . . . C1 C -0.661(2) -0.6373(12) -0.0014(13) 0.056(3) Uani 1 1 d . . . . H1A H -0.7251 -0.6380 0.0796 0.067 Uiso 1 1 calc R . . . H1B H -0.5861 -0.6969 0.0011 0.067 Uiso 1 1 calc R . . . C2 C -0.7824(17) -0.6441(11) -0.1230(13) 0.049(3) Uani 1 1 d D . . . H2A H -0.8319 -0.7137 -0.1245 0.059 Uiso 1 1 calc R . . . C3 C -0.6841(15) -0.6314(10) -0.2519(12) 0.042(3) Uani 1 1 d D . . . H3A H -0.6147 -0.6933 -0.2643 0.050 Uiso 1 1 calc R . . . C4 C -0.5706(16) -0.5392(10) -0.2465(11) 0.041(3) Uani 1 1 d . . . . H4A H -0.6406 -0.4765 -0.2521 0.049 Uiso 1 1 calc R . . . C5 C -0.4568(15) -0.5362(10) -0.1156(11) 0.040(3) Uani 1 1 d . . . . C6 C -0.3580(18) -0.4366(10) -0.0928(14) 0.048(3) Uani 1 1 d . . . . H6A H -0.4296 -0.3776 -0.1163 0.058 Uiso 1 1 calc R . . . H6B H -0.3197 -0.4305 0.0010 0.058 Uiso 1 1 calc R . . . C7 C -1.0313(16) -0.4780(9) -0.7987(11) 0.039(3) Uani 1 1 d . . . . H7A H -1.0557 -0.5396 -0.8517 0.047 Uiso 1 1 calc R . . . H7B H -1.0807 -0.4195 -0.8474 0.047 Uiso 1 1 calc R . . . C8 C -1.113(2) -0.4877(10) -0.6680(13) 0.055(4) Uani 1 1 d D . . . H8A H -1.2369 -0.4898 -0.6837 0.066 Uiso 1 1 calc R . . . C9 C -1.064(2) -0.3951(11) -0.5778(13) 0.052(3) Uani 1 1 d D . . . H9A H -1.1270 -0.3343 -0.6120 0.062 Uiso 1 1 calc R . . . C10 C -0.878(2) -0.3711(9) -0.5725(12) 0.053(4) Uani 1 1 d . . . . H10A H -0.8181 -0.4227 -0.5158 0.063 Uiso 1 1 calc R . . . C11 C -0.8055(15) -0.3734(10) -0.7137(12) 0.045(3) Uani 1 1 d D . . . O12B O -0.552(3) -0.4694(18) -0.623(2) 0.080(5) Uiso 0.589(19) 1 d . P A 1 H12B H -0.6327 -0.4994 -0.5915 0.120 Uiso 0.589(19) 1 calc GR P A 1 C12B C -0.615(3) -0.378(8) -0.705(9) 0.078(7) Uiso 0.589(19) 1 d D P A 1 H12A H -0.5704 -0.3152 -0.6648 0.094 Uiso 0.589(19) 1 calc R P A 1 H12C H -0.5740 -0.3837 -0.7951 0.094 Uiso 0.589(19) 1 calc R P A 1 O12A O -0.538(4) -0.370(3) -0.821(3) 0.080(5) Uiso 0.411(19) 1 d . P A 2 H12D H -0.6110 -0.3512 -0.8779 0.120 Uiso 0.411(19) 1 calc GR P A 2 C12A C -0.615(4) -0.382(12) -0.691(13) 0.078(7) Uiso 0.411(19) 1 d D P A 2 H12E H -0.5738 -0.3284 -0.6295 0.094 Uiso 0.411(19) 1 calc R P A 2 H12F H -0.5853 -0.4486 -0.6526 0.094 Uiso 0.411(19) 1 calc R P A 2 I1 I -0.85919(12) -0.27773(6) -1.13263(8) 0.0541(3) Uani 1 1 d . . . . I2 I -0.59121(13) -0.72785(9) -0.62268(9) 0.0641(3) Uani 1 1 d . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.0416(6) 0.0382(5) 0.0392(5) 0.0036(5) 0.0080(4) 0.0028(5) O1 0.053(6) 0.059(5) 0.034(4) -0.010(4) 0.008(4) -0.004(5) O2 0.051(6) 0.067(7) 0.045(5) -0.005(4) 0.009(4) 0.003(5) O3 0.040(5) 0.074(7) 0.039(4) -0.013(4) 0.002(4) -0.002(4) O4 0.043(5) 0.074(6) 0.039(4) 0.003(4) 0.002(4) -0.012(5) O5 0.043(5) 0.043(5) 0.041(4) -0.001(3) -0.002(3) 0.009(3) O6 0.060(6) 0.048(5) 0.062(5) -0.003(4) 0.019(5) -0.008(4) O7 0.070(7) 0.045(5) 0.050(5) -0.011(4) 0.007(5) 0.004(5) O8 0.128(10) 0.036(5) 0.041(4) 0.001(4) 0.009(5) 0.002(5) O9 0.124(10) 0.042(5) 0.048(5) 0.004(4) 0.034(6) 0.002(6) O10 0.076(6) 0.045(5) 0.040(4) -0.008(4) 0.000(4) 0.007(5) O11 0.064(6) 0.041(4) 0.036(4) -0.001(4) 0.017(3) -0.011(5) C1 0.064(9) 0.064(9) 0.039(7) 0.005(6) 0.009(6) 0.001(7) C2 0.047(8) 0.049(7) 0.051(7) 0.004(6) 0.009(6) 0.002(6) C3 0.032(6) 0.047(7) 0.046(6) -0.007(5) 0.002(5) 0.009(5) C4 0.039(7) 0.045(7) 0.038(6) 0.005(5) 0.000(5) 0.007(6) C5 0.040(7) 0.046(7) 0.035(6) -0.001(5) 0.005(5) 0.014(6) C6 0.050(8) 0.044(7) 0.051(7) -0.004(6) 0.007(6) 0.002(6) C7 0.052(8) 0.035(6) 0.031(5) 0.004(5) -0.001(5) -0.007(5) C8 0.082(11) 0.045(7) 0.039(6) 0.003(6) 0.005(6) -0.010(7) C9 0.073(10) 0.045(7) 0.040(6) 0.008(6) 0.019(6) 0.005(7) C10 0.095(12) 0.033(7) 0.029(6) 0.006(5) -0.003(6) 0.020(7) C11 0.044(8) 0.049(8) 0.042(6) -0.005(5) 0.006(5) 0.003(6) I1 0.0655(6) 0.0534(5) 0.0433(4) -0.0034(4) 0.0009(3) -0.0060(4) I2 0.0695(6) 0.0771(6) 0.0462(5) -0.0090(4) 0.0074(4) -0.0039(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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' I I -0.3257 6.8362 '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 1 0 0 0.0402 -1 0 0 0.0163 0 1 0 0.0148 0 -1 0 0.0187 0 0 1 0.0186 0 0 -1 0.0042 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 O5 78.1(3) . 1_455 O2 Sr1 O8 125.7(4) . . O2 Sr1 O10 122.7(3) . 2_344 O2 Sr1 O11 76.6(3) . 2_344 O3 Sr1 O2 60.1(3) . . O3 Sr1 O4 167.4(3) . 1_455 O3 Sr1 O5 133.1(3) . 1_455 O3 Sr1 O6 115.6(3) . 1_455 O3 Sr1 O8 69.3(3) . . O3 Sr1 O10 81.9(3) . 2_344 O3 Sr1 O11 85.6(3) . 2_344 O4 Sr1 O2 127.9(3) 1_455 . O4 Sr1 O5 59.1(3) 1_455 1_455 O4 Sr1 O6 66.0(3) 1_455 1_455 O4 Sr1 O8 99.4(3) 1_455 . O4 Sr1 O10 98.3(3) 1_455 2_344 O4 Sr1 O11 105.3(3) 1_455 2_344 O6 Sr1 O2 66.8(3) 1_455 . O6 Sr1 O5 58.2(3) 1_455 1_455 O6 Sr1 O8 125.5(3) 1_455 . O6 Sr1 O10 161.7(3) 1_455 2_344 O6 Sr1 O11 115.3(3) 1_455 2_344 O8 Sr1 O5 156.2(3) . 1_455 O8 Sr1 O10 64.0(3) . 2_344 O8 Sr1 O11 119.2(3) . 2_344 O9 Sr1 O2 100.7(4) . . O9 Sr1 O3 90.3(4) . . O9 Sr1 O4 78.9(4) . 1_455 O9 Sr1 O5 119.4(3) . 1_455 O9 Sr1 O6 65.9(3) . 1_455 O9 Sr1 O8 59.7(3) . . O9 Sr1 O10 122.1(3) . 2_344 O9 Sr1 O11 175.8(4) . 2_344 O10 Sr1 O5 106.5(3) 2_344 1_455 O11 Sr1 O5 63.4(2) 2_344 1_455 O11 Sr1 O10 58.1(2) 2_344 2_344 C5 O1 C1 114.7(10) . . Sr1 O2 H2 135(3) . . C2 O2 Sr1 113.0(7) . . C2 O2 H2 107(3) . . Sr1 O3 H3 125(3) . . C3 O3 Sr1 124.9(6) . . C3 O3 H3 108(2) . . Sr1 O4 H4 42.6 1_655 . C4 O4 Sr1 124.1(7) . 1_655 C4 O4 H4 109.5 . . Sr1 O5 H5 106.5 1_655 . C5 O5 Sr1 109.9(6) . 1_655 C5 O5 H5 109.5 . . Sr1 O6 H6 124.2 1_655 . C6 O6 Sr1 125.7(8) . 1_655 C6 O6 H6 109.5 . . C7 O7 C11 113.6(10) . . Sr1 O8 H8 132(3) . . C8 O8 Sr1 119.0(8) . . C8 O8 H8 108(3) . . Sr1 O9 H9 124(2) . . C9 O9 Sr1 126.3(8) . . C9 O9 H9 110(2) . . Sr1 O10 H10 115.4 2_354 . C10 O10 Sr1 123.6(6) . 2_354 C10 O10 H10 109.5 . . Sr1 O11 H11 65.5 2_354 . C11 O11 Sr1 123.2(6) . 2_354 C11 O11 H11 109.5 . . O1 C1 H1A 109.5 . . O1 C1 H1B 109.5 . . O1 C1 C2 110.5(11) . . H1A C1 H1B 108.1 . . C2 C1 H1A 109.5 . . C2 C1 H1B 109.5 . . O2 C2 C1 114.6(12) . . O2 C2 H2A 107.5 . . O2 C2 C3 109.5(10) . . C1 C2 H2A 107.5 . . C1 C2 C3 109.9(11) . . C3 C2 H2A 107.5 . . O3 C3 C2 106.6(9) . . O3 C3 H3A 108.9 . . O3 C3 C4 111.3(10) . . C2 C3 H3A 108.9 . . C4 C3 C2 112.3(10) . . C4 C3 H3A 108.9 . . O4 C4 C3 110.3(10) . . O4 C4 H4A 109.1 . . O4 C4 C5 107.3(9) . . C3 C4 H4A 109.1 . . C3 C4 C5 111.8(10) . . C5 C4 H4A 109.1 . . O1 C5 O5 112.3(10) . . O1 C5 C4 108.7(9) . . O1 C5 C6 104.8(10) . . O5 C5 C4 105.6(9) . . O5 C5 C6 110.9(10) . . C6 C5 C4 114.8(10) . . O6 C6 C5 107.5(10) . . O6 C6 H6A 110.2 . . O6 C6 H6B 110.2 . . C5 C6 H6A 110.2 . . C5 C6 H6B 110.2 . . H6A C6 H6B 108.5 . . O7 C7 H7A 109.0 . . O7 C7 H7B 109.0 . . O7 C7 C8 113.0(10) . . H7A C7 H7B 107.8 . . C8 C7 H7A 109.0 . . C8 C7 H7B 109.0 . . O8 C8 C7 112.9(12) . . O8 C8 H8A 109.4 . . O8 C8 C9 105.8(11) . . C7 C8 H8A 109.4 . . C7 C8 C9 110.0(11) . . C9 C8 H8A 109.4 . . O9 C9 C8 108.8(11) . . O9 C9 H9A 108.6 . . O9 C9 C10 108.7(12) . . C8 C9 H9A 108.6 . . C10 C9 C8 113.4(12) . . C10 C9 H9A 108.6 . . O10 C10 C9 111.8(11) . . O10 C10 H10A 108.8 . . O10 C10 C11 106.8(11) . . C9 C10 H10A 108.8 . . C9 C10 C11 111.7(11) . . C11 C10 H10A 108.8 . . O7 C11 O11 111.9(10) . . O7 C11 C10 111.2(11) . . O7 C11 C12B 104(4) . . O7 C11 C12A 105(6) . . O11 C11 C10 106.0(9) . . O11 C11 C12B 113(4) . . O11 C11 C12A 117(5) . . C12B C11 C10 111(4) . . C12A C11 C10 106(5) . . C12B O12B H12B 109.5 . . C11 C12B O12B 112(5) . . C11 C12B H12A 109.2 . . C11 C12B H12C 109.3 . . O12B C12B H12A 109.2 . . O12B C12B H12C 109.3 . . H12A C12B H12C 107.9 . . C12A O12A H12D 109.5 . . C11 C12A H12E 110.1 . . C11 C12A H12F 110.0 . . O12A C12A C11 108(6) . . O12A C12A H12E 110.1 . . O12A C12A H12F 110.0 . . H12E C12A H12F 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 2.653(9) . Sr1 O3 2.614(9) . Sr1 O4 2.642(9) 1_455 Sr1 O5 2.754(8) 1_455 Sr1 O6 2.650(9) 1_455 Sr1 O8 2.685(9) . Sr1 O9 2.563(9) . Sr1 O10 2.703(9) 2_344 Sr1 O11 2.690(9) 2_344 O1 C1 1.448(18) . O1 C5 1.404(14) . O2 H2 0.854(14) . O2 C2 1.419(17) . O3 H3 0.850(13) . O3 C3 1.438(15) . O4 Sr1 2.642(9) 1_655 O4 H4 0.8200 . O4 C4 1.433(15) . O5 Sr1 2.754(8) 1_655 O5 H5 0.8200 . O5 C5 1.419(14) . O6 Sr1 2.650(9) 1_655 O6 H6 0.8200 . O6 C6 1.428(17) . O7 C7 1.395(17) . O7 C11 1.419(16) . O8 H8 0.857(13) . O8 C8 1.431(17) . O9 H9 0.852(13) . O9 C9 1.430(15) . O10 Sr1 2.703(9) 2_354 O10 H10 0.8200 . O10 C10 1.431(16) . O11 Sr1 2.690(9) 2_354 O11 H11 0.8200 . O11 C11 1.424(16) . C1 H1A 0.9700 . C1 H1B 0.9700 . C1 C2 1.51(2) . C2 H2A 0.9800 . C2 C3 1.538(17) . C3 H3A 0.9800 . C3 C4 1.489(19) . C4 H4A 0.9800 . C4 C5 1.544(16) . C5 C6 1.516(19) . C6 H6A 0.9700 . C6 H6B 0.9700 . C7 H7A 0.9700 . C7 H7B 0.9700 . C7 C8 1.483(17) . C8 H8A 0.9800 . C8 C9 1.53(2) . C9 H9A 0.9800 . C9 C10 1.50(2) . C10 H10A 0.9800 . C10 C11 1.543(17) . C11 C12B 1.49(2) . C11 C12A 1.50(3) . O12B H12B 0.8200 . O12B C12B 1.50(8) . C12B H12A 0.9700 . C12B H12C 0.9700 . O12A H12D 0.8200 . O12A C12A 1.46(12) . C12A H12E 0.9700 . C12A H12F 0.9700 . _cod_database_fobs_code 2108389