#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:07:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/90/4349056.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_4349056
loop_
_publ_author_name
'Wallen, Christian M.'
'Wielizcko, Marika'
'Bacsa, John'
'Scarborough, Christopher C.'
_publ_section_title
;
 Heterotrimetallic sandwich complexes supported by sulfonamido ligands
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              142
_journal_paper_doi               10.1039/C5QI00233H
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C36 H78 Co2 N8 O12 S6 Sr1'
_chemical_formula_sum            'C36 H78 Co2 N8 O12 S6 Sr'
_chemical_formula_weight         1212.90
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-29
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   12.638(4)
_cell_length_b                   12.638(4)
_cell_length_c                   29.797(8)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.492
_cell_measurement_theta_min      3.224
_cell_volume                     4122(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            16290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         1.982
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0685 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.7793.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       prism
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+3.6001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2518
_reflns_number_total             2798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5qi00233h2.cif
_cod_data_source_block           CoSrCoBus
_cod_original_cell_volume        4122(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4349056
_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   0.713
_shelx_estimated_absorpt_t_min   0.553
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2)
Uanis(N2) = Uanis(N2')
3. Same fragment restrains
{C1', C2', N2'} sigma for 1-2: 0.002, 1-3: 0.002
as
{C1, C2, N2}
4. Others
 Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(C2')=Sof(H2'B)=Sof(H2'A)=Sof(N2')=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(N2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C1'(H1'A,H1'B), C2'(H2'B,H2'A)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4C,H4B), C5(H5A,H5C,H5B), C6(H6A,H6B,H6C)
;
_shelx_shelxl_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id CMW-03-050
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.2932(4) 0.7540(3) -0.04036(12) 0.0242(7) Uani 0.575(8) 1 d D . . A 1
H1A H 0.2048 0.7120 -0.0423 0.029 Uiso 0.575(8) 1 calc R . . A 1
H1B H 0.3263 0.7857 -0.0699 0.029 Uiso 0.575(8) 1 calc R . . A 1
C2 C 0.3377(4) 0.8594(3) -0.00689(10) 0.0242(7) Uani 0.575(8) 1 d D . . A 1
H2A H 0.4255 0.9123 -0.0094 0.029 Uiso 0.575(8) 1 calc R . . A 1
H2B H 0.2989 0.9075 -0.0129 0.029 Uiso 0.575(8) 1 calc R . . A 1
N2 N 0.3053(7) 0.8057(6) 0.03867(9) 0.0189(12) Uani 0.575(8) 1 d D . . A 1
C1' C 0.3440(5) 0.7857(5) -0.03684(16) 0.0221(10) Uani 0.425(8) 1 d D . . A 2
H1'A H 0.3187 0.7836 -0.0677 0.027 Uiso 0.425(8) 1 calc R . . A 2
H1'B H 0.4290 0.8493 -0.0344 0.027 Uiso 0.425(8) 1 calc R . . A 2
C2' C 0.2666(5) 0.8172(5) -0.00624(13) 0.0223(12) Uani 0.425(8) 1 d D . . A 2
H2'B H 0.2944 0.9038 -0.0080 0.027 Uiso 0.425(8) 1 calc R . . A 2
H2'A H 0.1816 0.7721 -0.0154 0.027 Uiso 0.425(8) 1 calc R . . A 2
N2' N 0.2801(11) 0.7835(9) 0.04016(11) 0.0189(12) Uani 0.425(8) 1 d D . . A 2
C3 C 0.14268(16) 0.84417(17) 0.09212(7) 0.0258(4) Uani 1 1 d . . . . .
C4 C 0.0979(2) 0.8815(2) 0.05063(9) 0.0446(6) Uani 1 1 d . . . . .
H4A H 0.0200 0.8743 0.0569 0.067 Uiso 1 1 calc GR . . . .
H4C H 0.0897 0.8289 0.0260 0.067 Uiso 1 1 calc GR . . . .
H4B H 0.1557 0.9645 0.0429 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.1481(2) 0.9191(2) 0.13309(9) 0.0417(5) Uani 1 1 d . . . . .
H5A H 0.2035 1.0041 0.1274 0.063 Uiso 1 1 calc GR . . . .
H5C H 0.1759 0.8934 0.1586 0.063 Uiso 1 1 calc GR . . . .
H5B H 0.0681 0.9070 0.1391 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.06080(18) 0.70730(19) 0.10117(9) 0.0352(5) Uani 1 1 d . . . . .
H6A H -0.0223 0.6888 0.1046 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.0871 0.6858 0.1282 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.0663 0.6616 0.0764 0.053 Uiso 1 1 calc GR . . . .
N1 N 0.3333 0.6667 -0.02557(8) 0.0195(5) Uani 1 3 d S T P . .
O1 O 0.32929(11) 0.82563(11) 0.11970(4) 0.0188(2) Uani 1 1 d . . . . .
O2 O 0.37072(13) 1.00504(12) 0.07356(5) 0.0274(3) Uani 1 1 d . . . . .
S1 S 0.29655(4) 0.87464(3) 0.08069(2) 0.01751(10) Uani 1 1 d . . . . .
Co1 Co 0.3333 0.6667 0.04447(2) 0.01458(10) Uani 1 3 d S T P A .
Sr1 Sr 0.3333 0.6667 0.1667 0.01427(10) Uani 1 6 d S T P . .
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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
H1A C1 H1B 108.2 . .
C2 C1 H1A 109.7 . .
C2 C1 H1B 109.7 . .
N1 C1 H1A 109.7 . .
N1 C1 H1B 109.7 . .
N1 C1 C2 109.8(3) . .
C1 C2 H2A 110.2 . .
C1 C2 H2B 110.2 . .
H2A C2 H2B 108.5 . .
N2 C2 C1 107.5(3) . .
N2 C2 H2A 110.2 . .
N2 C2 H2B 110.2 . .
C2 N2 S1 124.0(4) . .
C2 N2 Co1 111.0(3) . .
S1 N2 Co1 121.6(2) . .
H1'A C1' H1'B 107.8 . .
C2' C1' H1'A 109.1 . .
C2' C1' H1'B 109.1 . .
N1 C1' H1'A 109.1 . .
N1 C1' H1'B 109.1 . .
N1 C1' C2' 112.6(3) . .
C1' C2' H2'B 110.2 . .
C1' C2' H2'A 110.2 . .
H2'B C2' H2'A 108.5 . .
N2' C2' C1' 107.6(3) . .
N2' C2' H2'B 110.2 . .
N2' C2' H2'A 110.2 . .
C2' N2' S1 119.2(5) . .
C2' N2' Co1 114.9(4) . .
S1 N2' Co1 122.3(4) . .
C4 C3 C6 110.19(17) . .
C4 C3 S1 107.79(15) . .
C5 C3 C4 111.34(18) . .
C5 C3 C6 110.82(19) . .
C5 C3 S1 107.93(13) . .
C6 C3 S1 108.65(12) . .
C3 C4 H4A 109.5 . .
C3 C4 H4C 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4C C4 H4B 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5C 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5C C5 H5B 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C1 N1 C1 111.67(15) . 3_565
C1 N1 C1 111.67(15) 2_665 3_565
C1 N1 C1 111.67(15) . 2_665
C1 N1 Co1 107.17(16) 2_665 .
C1 N1 Co1 107.17(16) . .
C1 N1 Co1 107.17(16) 3_565 .
C1' N1 C1' 115.01(16) . 3_565
C1' N1 C1' 115.01(16) . 2_665
C1' N1 C1' 115.01(16) 2_665 3_565
C1' N1 Co1 103.1(2) 2_665 .
C1' N1 Co1 103.1(2) 3_565 .
C1' N1 Co1 103.1(2) . .
S1 O1 Sr1 156.23(7) . 13_565
S1 O1 Sr1 156.23(7) . .
Sr1 O1 Sr1 0.0 13_565 .
N2 S1 C3 113.6(3) . .
N2' S1 C3 104.3(4) . .
O1 S1 N2 106.6(2) . .
O1 S1 N2' 104.8(2) . .
O1 S1 C3 105.04(8) . .
O2 S1 N2 109.4(2) . .
O2 S1 N2' 118.9(3) . .
O2 S1 C3 106.51(8) . .
O2 S1 O1 115.93(8) . .
N2 Co1 N2 119.23(2) . 2_665
N2 Co1 N2 119.24(2) . 3_565
N2 Co1 N2 119.24(2) 2_665 3_565
N2 Co1 N1 84.96(8) . .
N2 Co1 N1 84.96(8) 2_665 .
N2 Co1 N1 84.96(8) 3_565 .
N2 Co1 Sr1 95.04(8) . 13_565
N2 Co1 Sr1 95.04(8) 3_565 13_565
N2 Co1 Sr1 95.04(8) 2_665 13_565
N2 Co1 Sr1 95.04(8) 3_565 .
N2 Co1 Sr1 95.04(8) . .
N2 Co1 Sr1 95.04(8) 2_665 .
N2' Co1 N2' 119.55(2) 2_665 3_565
N2' Co1 N2' 119.55(2) . 2_665
N2' Co1 N2' 119.55(2) . 3_565
N2' Co1 N1 86.14(10) 2_665 .
N2' Co1 N1 86.14(10) . .
N2' Co1 N1 86.14(10) 3_565 .
N2' Co1 Sr1 93.86(10) 3_565 13_565
N2' Co1 Sr1 93.86(10) 3_565 .
N2' Co1 Sr1 93.86(10) 2_665 .
N2' Co1 Sr1 93.86(10) 2_665 13_565
N2' Co1 Sr1 93.86(10) . .
N2' Co1 Sr1 93.86(10) . 13_565
N1 Co1 Sr1 180.0 . .
N1 Co1 Sr1 180.0 . 13_565
Sr1 Co1 Sr1 0.0 13_565 .
O1 Sr1 O1 91.05(4) 15 14_455
O1 Sr1 O1 91.05(4) 15 13_565
O1 Sr1 O1 180.00(6) 14_455 2_665
O1 Sr1 O1 91.05(4) . 2_665
O1 Sr1 O1 88.95(4) 14_455 .
O1 Sr1 O1 88.95(4) 15 2_665
O1 Sr1 O1 91.05(4) 14_455 13_565
O1 Sr1 O1 88.95(4) 15 .
O1 Sr1 O1 180.0 . 13_565
O1 Sr1 O1 88.95(4) 13_565 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.529(3) .
C1 N1 1.493(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 N2 1.481(3) .
N2 S1 1.561(4) .
N2 Co1 1.965(6) .
C1' H1'A 0.9700 .
C1' H1'B 0.9700 .
C1' C2' 1.529(4) .
C1' N1 1.480(5) .
C2' H2'B 0.9700 .
C2' H2'A 0.9700 .
C2' N2' 1.481(3) .
N2' S1 1.609(7) .
N2' Co1 1.909(9) .
C3 C4 1.529(3) .
C3 C5 1.526(3) .
C3 C6 1.532(3) .
C3 S1 1.8158(19) .
C4 H4A 0.9600 .
C4 H4C 0.9600 .
C4 H4B 0.9600 .
C5 H5A 0.9600 .
C5 H5C 0.9600 .
C5 H5B 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
N1 C1 1.493(4) 3_565
N1 C1 1.493(4) 2_665
N1 C1' 1.480(5) 3_565
N1 C1' 1.480(5) 2_665
N1 Co1 2.087(3) .
O1 S1 1.4706(12) .
O1 Sr1 2.4697(13) 13_565
O1 Sr1 2.4697(13) .
O2 S1 1.4474(14) .
Co1 N2 1.965(6) 2_665
Co1 N2 1.965(6) 3_565
Co1 N2' 1.909(9) 2_665
Co1 N2' 1.909(9) 3_565
Co1 Sr1 3.6411(10) 13_565
Co1 Sr1 3.6411(10) .
Sr1 O1 2.4697(13) 15
Sr1 O1 2.4697(13) 14_455
Sr1 O1 2.4697(13) 13_565
Sr1 O1 2.4697(13) 2_665
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
C1 C2 N2 S1 -160.2(6) . .
C1 C2 N2 Co1 40.4(5) . .
C2 C1 N1 C1 -83.9(5) . 3_565
C2 C1 N1 C1 150.2(3) . 2_665
C2 C1 N1 Co1 33.2(4) . .
C2 N2 S1 C3 95.0(6) . .
C2 N2 S1 O1 -149.8(5) . .
C2 N2 S1 O2 -23.8(7) . .
C1' C2' N2' S1 137.8(8) . .
C1' C2' N2' Co1 -21.0(9) . .
C2' C1' N1 C1' 71.0(8) . 2_665
C2' C1' N1 C1' -152.0(4) . 3_565
C2' C1' N1 Co1 -40.5(5) . .
C2' N2' S1 C3 79.9(8) . .
C2' N2' S1 O1 -170.0(7) . .
C2' N2' S1 O2 -38.5(10) . .
C4 C3 S1 N2 -58.4(2) . .
C4 C3 S1 N2' -64.5(3) . .
C4 C3 S1 O1 -174.44(14) . .
C4 C3 S1 O2 62.07(16) . .
C5 C3 S1 N2 -178.7(2) . .
C5 C3 S1 N2' 175.1(3) . .
C5 C3 S1 O1 65.19(16) . .
C5 C3 S1 O2 -58.30(16) . .
C6 C3 S1 N2 61.0(3) . .
C6 C3 S1 N2' 54.9(3) . .
C6 C3 S1 O1 -55.04(16) . .
C6 C3 S1 O2 -178.53(15) . .
N1 C1 C2 N2 -48.6(6) . .
N1 C1' C2' N2' 42.0(8) . .
Co1 N2 S1 C3 -107.7(4) . .
Co1 N2 S1 O1 7.5(6) . .
Co1 N2 S1 O2 133.5(4) . .
Co1 N2' S1 C3 -123.0(6) . .
Co1 N2' S1 O1 -12.8(7) . .
Co1 N2' S1 O2 118.6(5) . .
Sr1 O1 S1 N2 -39.8(4) 13_565 .
Sr1 O1 S1 N2 -39.8(4) . .
Sr1 O1 S1 N2' -28.6(5) 13_565 .
Sr1 O1 S1 N2' -28.6(5) . .
Sr1 O1 S1 C3 81.03(19) 13_565 .
Sr1 O1 S1 C3 81.03(19) . .
Sr1 O1 S1 O2 -161.73(16) . .
Sr1 O1 S1 O2 -161.73(16) 13_565 .
