#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:03:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718002.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_7718002
loop_
_publ_author_name
'Haynes, Matthew D.'
'O'Reilly, Andrea'
'Poole, Alice J. M.'
'Roper, Aisling F.'
'Thum, Stefan'
'Morris, Louis J.'
'Coles, Martyn P.'
'Fulton, J. Robin'
'Harder, Sjoerd'
'Turner, Zoë R'
'O'Hare, Dermot'
_publ_section_title
;
 Heavier alkaline earth and heterobimetallic s-block "ate" complexes of a
 di(amido)siloxane ligand: solid-state structure and dynamic
 solution-phase behaviour.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4542
_journal_page_last               4555
_journal_paper_doi               10.1039/d5dt00044k
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H70 N2 O4 Si2 Sr'
_chemical_formula_sum            'C40 H70 N2 O4 Si2 Sr'
_chemical_formula_weight         786.78
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-01-26T10:23:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-12-18 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5561(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.86671(12)
_cell_length_b                   18.7432(2)
_cell_length_c                   11.11722(12)
_cell_measurement_reflns_used    9402
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      72.361
_cell_measurement_theta_min      4.163
_cell_measurement_wavelength     1.54184
_cell_volume                     2158.85(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9822
_diffrn_measured_fraction_theta_max 0.7763
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1398422
_diffrn_orient_matrix_UB_12      0.0273202
_diffrn_orient_matrix_UB_13      0.0322864
_diffrn_orient_matrix_UB_21      -0.0358211
_diffrn_orient_matrix_UB_22      0.0649294
_diffrn_orient_matrix_UB_23      0.0677109
_diffrn_orient_matrix_UB_31      0.0354948
_diffrn_orient_matrix_UB_32      -0.0423865
_diffrn_orient_matrix_UB_33      0.1244706
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12925
_diffrn_reflns_point_group_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        73.1113
_diffrn_reflns_theta_max         72.4055
_diffrn_reflns_theta_min         4.1709
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
        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    1.21
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 2128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0335P)²+0.7120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.067
_reflns_Friedel_coverage         0.509
_reflns_Friedel_fraction_full    0.567
_reflns_Friedel_fraction_max     0.542
_reflns_number_gt                6507
_reflns_number_total             6637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00044k2.cif
_cod_data_source_block           X24-AOR6-053-THF
_cod_depositor_comments
'Adding full bibliography for 7718002--7718016.cif.'
_cod_original_cell_volume        2158.86(4)
_cod_database_code               7718002
_shelx_shelxl_version_number     2019/3
loop_
_symmetry_equiv_pos_as_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr 0.31949(2) 0.52057(2) 0.72858(2) 0.01800(7) Uani 1 1 d . . . . .
Si1 Si 0.26040(8) 0.45335(5) 0.44664(7) 0.01855(16) Uani 1 1 d . . . . .
Si2 Si 0.40482(8) 0.35879(5) 0.68712(7) 0.01892(16) Uani 1 1 d . . . . .
O1 O 0.3649(2) 0.42246(13) 0.57866(19) 0.0208(4) Uani 1 1 d . . . . .
O2 O 0.1855(4) 0.6289(2) 0.7521(3) 0.0558(10) Uani 1 1 d . . . . .
O3 O 0.4833(2) 0.59035(15) 0.6592(2) 0.0296(5) Uani 1 1 d . . . . .
O4 O 0.4450(3) 0.58086(15) 0.9397(2) 0.0365(6) Uani 1 1 d . . . . .
N1 N 0.1727(2) 0.51168(18) 0.5002(2) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.4215(2) 0.40500(15) 0.8206(2) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.0448(3) 0.53228(18) 0.4425(3) 0.0218(7) Uani 1 1 d . . . . .
C2 C 0.0120(3) 0.5882(2) 0.3511(3) 0.0243(6) Uani 1 1 d . . . . .
C3 C -0.1142(4) 0.6127(2) 0.3063(3) 0.0334(8) Uani 1 1 d . . . . .
H3 H -0.133862 0.650659 0.246979 0.04 Uiso 1 1 calc R U . . .
C4 C -0.2118(3) 0.5831(3) 0.3457(3) 0.0380(9) Uani 1 1 d . . . . .
H4 H -0.297305 0.60124 0.315608 0.046 Uiso 1 1 calc R U . . .
C5 C -0.1835(3) 0.5270(3) 0.4293(3) 0.0352(8) Uani 1 1 d . . . . .
H5 H -0.250938 0.505567 0.454617 0.042 Uiso 1 1 calc R U . . .
C6 C -0.0581(3) 0.50073(19) 0.4778(3) 0.0270(8) Uani 1 1 d . . . . .
C7 C 0.1121(4) 0.6197(2) 0.2969(3) 0.0304(7) Uani 1 1 d . . . . .
H7 H 0.197957 0.600003 0.346323 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0853(4) 0.5949(3) 0.1599(4) 0.0482(12) Uani 1 1 d . . . . .
H8A H 0.080837 0.542698 0.156516 0.072 Uiso 1 1 calc R U . . .
H8B H 0.15495 0.611267 0.127509 0.072 Uiso 1 1 calc R U . . .
H8C H 0.003051 0.614901 0.108121 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1218(5) 0.7009(3) 0.3051(5) 0.0483(11) Uani 1 1 d . . . . .
H9A H 0.038853 0.721982 0.257507 0.072 Uiso 1 1 calc R U . . .
H9B H 0.189151 0.717266 0.269583 0.072 Uiso 1 1 calc R U . . .
H9C H 0.143581 0.715691 0.393664 0.072 Uiso 1 1 calc R U . . .
C10 C -0.0339(4) 0.4376(2) 0.5665(4) 0.0381(9) Uani 1 1 d . . . . .
H10 H 0.057299 0.42211 0.579823 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0456(7) 0.4577(5) 0.6944(5) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.009752 0.498886 0.72754 0.122 Uiso 1 1 calc R U . . .
H11B H -0.018571 0.417304 0.752453 0.122 Uiso 1 1 calc R U . . .
H11C H -0.135476 0.469817 0.686148 0.122 Uiso 1 1 calc R U . . .
C12 C -0.1207(6) 0.3740(4) 0.5088(7) 0.078(2) Uani 1 1 d . . . . .
H12A H -0.211453 0.388442 0.487661 0.118 Uiso 1 1 calc R U . . .
H12B H -0.104258 0.334724 0.569662 0.118 Uiso 1 1 calc R U . . .
H12C H -0.101902 0.358369 0.432053 0.118 Uiso 1 1 calc R U . . .
C13 C 0.3688(3) 0.4899(2) 0.3579(3) 0.0268(7) Uani 1 1 d . . . . .
H13A H 0.419999 0.529342 0.405665 0.04 Uiso 1 1 calc R U . . .
H13B H 0.316235 0.507241 0.27516 0.04 Uiso 1 1 calc R U . . .
H13C H 0.426682 0.452146 0.346445 0.04 Uiso 1 1 calc R U . . .
C14 C 0.1630(4) 0.3794(2) 0.3500(3) 0.0319(8) Uani 1 1 d . . . . .
H14A H 0.220423 0.346666 0.323741 0.048 Uiso 1 1 calc R U . . .
H14B H 0.09979 0.399427 0.275121 0.048 Uiso 1 1 calc R U . . .
H14C H 0.117808 0.353377 0.400483 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2724(3) 0.29051(19) 0.6495(3) 0.0275(7) Uani 1 1 d . . . . .
H15A H 0.190245 0.313769 0.644687 0.041 Uiso 1 1 calc R U . . .
H15B H 0.291433 0.254103 0.71587 0.041 Uiso 1 1 calc R U . . .
H15C H 0.266241 0.267987 0.568361 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5498(4) 0.3132(2) 0.6650(4) 0.0333(8) Uani 1 1 d . . . . .
H16A H 0.525968 0.289756 0.582355 0.05 Uiso 1 1 calc R U . . .
H16B H 0.581663 0.277448 0.73143 0.05 Uiso 1 1 calc R U . . .
H16C H 0.617508 0.348525 0.66957 0.05 Uiso 1 1 calc R U . . .
C17 C 0.4717(3) 0.38212(19) 0.9459(3) 0.0200(7) Uani 1 1 d . . . . .
C18 C 0.6062(3) 0.38516(19) 1.0110(3) 0.0241(6) Uani 1 1 d . . . . .
C19 C 0.6517(3) 0.3664(2) 1.1380(3) 0.0299(7) Uani 1 1 d . . . . .
H19 H 0.741776 0.369052 1.179904 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5705(4) 0.3440(2) 1.2051(3) 0.0317(8) Uani 1 1 d . . . . .
H20 H 0.603718 0.331204 1.291524 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4389(3) 0.3407(2) 1.1428(3) 0.0285(7) Uani 1 1 d . . . . .
H21 H 0.381757 0.325549 1.187642 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3890(3) 0.35921(19) 1.0163(3) 0.0227(6) Uani 1 1 d . . . . .
C23 C 0.7031(3) 0.4089(2) 0.9460(3) 0.0310(8) Uani 1 1 d . . . . .
H23 H 0.655202 0.416507 0.854815 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8069(4) 0.3531(3) 0.9531(4) 0.0488(12) Uani 1 1 d . . . . .
H24A H 0.864863 0.350428 1.039737 0.073 Uiso 1 1 calc R U . . .
H24B H 0.856439 0.366517 0.8961 0.073 Uiso 1 1 calc R U . . .
H24C H 0.766257 0.306559 0.92816 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7660(5) 0.4802(3) 0.9992(4) 0.0515(12) Uani 1 1 d . . . . .
H25A H 0.698833 0.516335 0.991128 0.077 Uiso 1 1 calc R U . . .
H25B H 0.824352 0.495506 0.951943 0.077 Uiso 1 1 calc R U . . .
H25C H 0.815013 0.474243 1.088333 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2425(3) 0.3579(2) 0.9559(3) 0.0277(7) Uani 1 1 d . . . . .
H26 H 0.22444 0.361734 0.862497 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1799(4) 0.2894(3) 0.9831(4) 0.0436(10) Uani 1 1 d . . . . .
H27A H 0.220014 0.2482 0.955443 0.065 Uiso 1 1 calc R U . . .
H27B H 0.087434 0.290178 0.937486 0.065 Uiso 1 1 calc R U . . .
H27C H 0.192131 0.285683 1.073921 0.065 Uiso 1 1 calc R U . . .
C28 C 0.1819(4) 0.4226(3) 1.0001(4) 0.0435(10) Uani 1 1 d . . . . .
H28A H 0.201668 0.421184 1.092138 0.065 Uiso 1 1 calc R U . . .
H28B H 0.0881 0.421576 0.961085 0.065 Uiso 1 1 calc R U . . .
H28C H 0.21702 0.466469 0.97547 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1490(4) 0.6756(3) 0.6430(4) 0.0422(9) Uani 1 1 d . . . . .
H29A H 0.154144 0.650341 0.566467 0.051 Uiso 1 1 calc R U . . .
H29B H 0.205238 0.718245 0.656707 0.051 Uiso 1 1 calc R U . . .
C30 C 0.0134(4) 0.6956(3) 0.6317(5) 0.0480(11) Uani 1 1 d . . . . .
H30A H -0.047552 0.65663 0.593994 0.058 Uiso 1 1 calc R U . . .
H30B H -0.013043 0.739588 0.581137 0.058 Uiso 1 1 calc R U . . .
C31 C 0.0226(5) 0.7075(3) 0.7683(5) 0.0570(13) Uani 1 1 d . U . . .
H31A H -0.06223 0.699856 0.782195 0.068 Uiso 1 1 calc R U . . .
H31B H 0.052149 0.75663 0.794721 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1210(7) 0.6528(5) 0.8417(5) 0.089(3) Uani 1 1 d . U . . .
H32A H 0.18311 0.674928 0.916399 0.107 Uiso 1 1 calc R U . . .
H32B H 0.077487 0.612501 0.869777 0.107 Uiso 1 1 calc R U . . .
C33 C 0.4818(4) 0.6587(2) 0.5996(4) 0.0406(9) Uani 1 1 d . . . . .
H33A H 0.457948 0.69682 0.650094 0.049 Uiso 1 1 calc R U . . .
H33B H 0.418757 0.658725 0.514121 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6172(6) 0.6705(3) 0.5922(6) 0.0641(15) Uani 1 1 d . . . . .
H34A H 0.621729 0.660189 0.506343 0.077 Uiso 1 1 calc R U . . .
H34B H 0.645297 0.720303 0.614491 0.077 Uiso 1 1 calc R U . . .
C35 C 0.6999(4) 0.6188(3) 0.6872(5) 0.0527(12) Uani 1 1 d . . . . .
H35A H 0.777321 0.604139 0.664006 0.063 Uiso 1 1 calc R U . . .
H35B H 0.726895 0.639146 0.773398 0.063 Uiso 1 1 calc R U . . .
C36 C 0.6068(4) 0.5577(2) 0.6759(4) 0.0395(9) Uani 1 1 d . . . . .
H36A H 0.604916 0.527205 0.602582 0.047 Uiso 1 1 calc R U . . .
H36B H 0.631741 0.52796 0.753118 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4881(6) 0.6536(3) 0.9384(4) 0.0441(12) Uani 1 1 d . . . . .
H37A H 0.420948 0.682454 0.878077 0.053 Uiso 1 1 calc R U . . .
H37B H 0.567846 0.655266 0.912998 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5137(7) 0.6822(3) 1.0710(5) 0.0570(14) Uani 1 1 d . . . . .
H38A H 0.607445 0.683908 1.115477 0.068 Uiso 1 1 calc R U . . .
H38B H 0.477288 0.73074 1.069733 0.068 Uiso 1 1 calc R U . . .
C39 C 0.4474(4) 0.6305(3) 1.1333(4) 0.0390(9) Uani 1 1 d . . . . .
H39A H 0.490268 0.628236 1.225418 0.047 Uiso 1 1 calc R U . . .
H39B H 0.355375 0.643028 1.117351 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4620(5) 0.5621(3) 1.0704(4) 0.0474(12) Uani 1 1 d . . . . .
H40A H 0.548617 0.541255 1.109602 0.057 Uiso 1 1 calc R U . . .
H40B H 0.395869 0.527138 1.07659 0.057 Uiso 1 1 calc R U . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.82 '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
-6 -7 3 0.1088
6 5 0 0.0305
-1 7 -5 0.0537
-6 6 3 0.0399
5 5 -6 0.0526
-3 5 -4 0.0587
-6 3 -2 0.0606
0 6 -6 0.0494
-4 -1 -4 0.0567
-1 -9 -4 0.0656
-1 -8 -5 0.0595
3 -10 -4 0.0456
2 -11 1 0.0511
6 -3 -5 0.0355
5 -7 0 0.0323
5 -1 3 0.0445
1 5 6 0.0528
0 -5 6 0.0441
5 9 -1 0.0487
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
N2 Sr O3 107.95(9) . . ?
N2 Sr O2 147.11(10) . . ?
O3 Sr O2 95.52(12) . . ?
N2 Sr N1 114.48(10) . . ?
O3 Sr N1 90.95(8) . . ?
O2 Sr N1 87.10(9) . . ?
N2 Sr O4 87.72(9) . . ?
O3 Sr O4 79.81(9) . . ?
O2 Sr O4 73.82(10) . . ?
N1 Sr O4 157.73(10) . . ?
N2 Sr O1 60.61(8) . . ?
O3 Sr O1 83.30(8) . . ?
O2 Sr O1 147.39(8) . . ?
N1 Sr O1 60.40(8) . . ?
O4 Sr O1 137.05(8) . . ?
N2 Sr Si2 30.69(6) . . ?
O3 Sr Si2 100.58(7) . . ?
O2 Sr Si2 162.27(10) . . ?
N1 Sr Si2 85.28(7) . . ?
O4 Sr Si2 116.20(7) . . ?
O1 Sr Si2 30.57(5) . . ?
N2 Sr Si1 89.60(6) . . ?
O3 Sr Si1 81.83(6) . . ?
O2 Sr Si1 116.90(6) . . ?
N1 Sr Si1 30.56(6) . . ?
O4 Sr Si1 159.63(7) . . ?
O1 Sr Si1 30.55(5) . . ?
Si2 Sr Si1 58.91(2) . . ?
N2 Sr C36 86.05(9) . . ?
O3 Sr C36 21.90(9) . . ?
O2 Sr C36 115.71(13) . . ?
N1 Sr C36 99.86(9) . . ?
O4 Sr C36 78.94(11) . . ?
O1 Sr C36 71.19(10) . . ?
Si2 Sr C36 81.41(8) . . ?
Si1 Sr C36 80.72(8) . . ?
O1 Si1 N1 102.91(12) . . ?
O1 Si1 C14 111.42(15) . . ?
N1 Si1 C14 113.80(16) . . ?
O1 Si1 C13 102.77(14) . . ?
N1 Si1 C13 117.61(16) . . ?
C14 Si1 C13 107.67(17) . . ?
O1 Si1 Sr 53.29(8) . . ?
N1 Si1 Sr 51.17(8) . . ?
C14 Si1 Sr 138.71(12) . . ?
C13 Si1 Sr 113.05(12) . . ?
O1 Si2 N2 101.88(13) . . ?
O1 Si2 C16 106.20(15) . . ?
N2 Si2 C16 118.71(16) . . ?
O1 Si2 C15 108.29(14) . . ?
N2 Si2 C15 114.82(15) . . ?
C16 Si2 C15 106.17(18) . . ?
O1 Si2 Sr 53.66(8) . . ?
N2 Si2 Sr 49.61(9) . . ?
C16 Si2 Sr 137.15(13) . . ?
C15 Si2 Sr 115.86(12) . . ?
Si2 O1 Si1 148.25(15) . . ?
Si2 O1 Sr 95.77(9) . . ?
Si1 O1 Sr 96.16(10) . . ?
C29 O2 C32 108.7(4) . . ?
C29 O2 Sr 114.5(2) . . ?
C32 O2 Sr 136.3(4) . . ?
C36 O3 C33 108.7(3) . . ?
C36 O3 Sr 117.4(2) . . ?
C33 O3 Sr 133.9(2) . . ?
C37 O4 C40 107.1(3) . . ?
C37 O4 Sr 119.2(2) . . ?
C40 O4 Sr 132.4(2) . . ?
C1 N1 Si1 127.7(2) . . ?
C1 N1 Sr 132.21(19) . . ?
Si1 N1 Sr 98.27(11) . . ?
C17 N2 Si2 128.8(2) . . ?
C17 N2 Sr 131.4(2) . . ?
Si2 N2 Sr 99.70(12) . . ?
N1 C1 C6 121.0(3) . . ?
N1 C1 C2 122.0(3) . . ?
C6 C1 C2 117.0(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 118.6(3) . . ?
C1 C2 C7 121.0(3) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C10 119.1(3) . . ?
C1 C6 C10 120.6(3) . . ?
C2 C7 C9 114.2(4) . . ?
C2 C7 C8 109.4(3) . . ?
C9 C7 C8 110.6(4) . . ?
C2 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.8(4) . . ?
C6 C10 C12 111.8(4) . . ?
C11 C10 C12 111.8(5) . . ?
C6 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 121.7(3) . . ?
N2 C17 C22 121.2(3) . . ?
C18 C17 C22 117.0(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 C23 118.3(3) . . ?
C17 C18 C23 121.7(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.2(3) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 C26 118.5(3) . . ?
C17 C22 C26 120.6(3) . . ?
C18 C23 C24 112.6(3) . . ?
C18 C23 C25 111.4(3) . . ?
C24 C23 C25 109.9(4) . . ?
C18 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 113.2(3) . . ?
C27 C26 C28 110.0(3) . . ?
C22 C26 C28 109.8(3) . . ?
C27 C26 H26 107.9 . . ?
C22 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C30 103.7(4) . . ?
O2 C29 H29A 111 . . ?
C30 C29 H29A 111 . . ?
O2 C29 H29B 111 . . ?
C30 C29 H29B 111 . . ?
H29A C29 H29B 109 . . ?
C29 C30 C31 100.9(4) . . ?
C29 C30 H30A 111.6 . . ?
C31 C30 H30A 111.6 . . ?
C29 C30 H30B 111.6 . . ?
C31 C30 H30B 111.6 . . ?
H30A C30 H30B 109.4 . . ?
C30 C31 C32 105.2(4) . . ?
C30 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
O2 C32 C31 104.2(5) . . ?
O2 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
O2 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
O3 C33 C34 106.2(4) . . ?
O3 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
O3 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 104.5(4) . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C36 C35 C34 100.7(4) . . ?
C36 C35 H35A 111.6 . . ?
C34 C35 H35A 111.6 . . ?
C36 C35 H35B 111.6 . . ?
C34 C35 H35B 111.6 . . ?
H35A C35 H35B 109.4 . . ?
O3 C36 C35 105.3(4) . . ?
O3 C36 Sr 40.74(16) . . ?
C35 C36 Sr 139.9(3) . . ?
O3 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
Sr C36 H36A 103.4 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
Sr C36 H36B 76.3 . . ?
H36A C36 H36B 108.8 . . ?
O4 C37 C38 106.9(4) . . ?
O4 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O4 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C39 C38 C37 104.4(4) . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 101.9(4) . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39B 111.4 . . ?
C38 C39 H39B 111.4 . . ?
H39A C39 H39B 109.3 . . ?
O4 C40 C39 105.1(3) . . ?
O4 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
O4 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
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 N2 2.507(3) . ?
Sr O3 2.511(2) . ?
Sr O2 2.557(3) . ?
Sr N1 2.564(2) . ?
Sr O4 2.591(2) . ?
Sr O1 2.626(2) . ?
Sr Si2 3.2442(9) . ?
Sr Si1 3.2573(8) . ?
Sr C36 3.417(4) . ?
Si1 O1 1.665(2) . ?
Si1 N1 1.674(3) . ?
Si1 C14 1.874(4) . ?
Si1 C13 1.879(3) . ?
Si2 O1 1.659(2) . ?
Si2 N2 1.680(3) . ?
Si2 C16 1.872(4) . ?
Si2 C15 1.877(4) . ?
O2 C29 1.450(5) . ?
O2 C32 1.451(6) . ?
O3 C36 1.435(5) . ?
O3 C33 1.440(5) . ?
O4 C37 1.443(5) . ?
O4 C40 1.452(5) . ?
N1 C1 1.398(4) . ?
N2 C17 1.401(4) . ?
C1 C6 1.421(5) . ?
C1 C2 1.429(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.514(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.95 . ?
C4 C5 1.376(7) . ?
C4 H4 0.95 . ?
C5 C6 1.394(5) . ?
C5 H5 0.95 . ?
C6 C10 1.512(5) . ?
C7 C9 1.526(6) . ?
C7 C8 1.534(5) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.513(7) . ?
C10 C12 1.535(7) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.424(5) . ?
C17 C22 1.424(5) . ?
C18 C19 1.393(5) . ?
C18 C23 1.512(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.95 . ?
C20 C21 1.390(5) . ?
C20 H20 0.95 . ?
C21 C22 1.390(5) . ?
C21 H21 0.95 . ?
C22 C26 1.529(4) . ?
C23 C24 1.522(6) . ?
C23 C25 1.536(6) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.526(6) . ?
C26 C28 1.531(6) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.489(6) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.508(7) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.528(8) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.514(7) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.513(8) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.509(6) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.513(6) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.496(7) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.492(6) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
