#------------------------------------------------------------------------------
#$Date: 2018-11-01 05:55:08 +0200 (Thu, 01 Nov 2018) $
#$Revision: 211746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/27/2242703.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_2242703
loop_
_publ_author_name
'Cano-Benítez, Cristian A.'
'Metta-Magaña, Alejandro J.'
'Duarte-Ruiz, Álvaro'
_publ_section_title
;
 Crystal structure at 100K of
 bis[1,2-bis(diphenylphosphanyl)ethane]nickel(II)
 bis(trifluoromethanesulfonate): a possible negative thermal expansion
 molecular material
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1678
_journal_page_last               1681
_journal_paper_doi               10.1107/S2056989018014846
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C52 H48 Ni P4, 2(C F3 O3 S)'
_chemical_formula_sum            'C54 H48 F6 Ni O6 P4 S2'
_chemical_formula_weight         1153.63
_chemical_name_common            'bis(dppe))nickel(II) bis(triflate)'
_chemical_name_systematic
;bis([1,2-bis(diphenylphosphino)ethane])nickel(II)
 bis(trifluoromethanesulfonate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.996(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.984(8)
_cell_length_b                   16.087(12)
_cell_length_c                   14.375(10)
_cell_measurement_reflns_used    3687
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.797
_cell_measurement_theta_min      2.510
_cell_volume                     2515(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_molecular_graphics
;Bruker SHELXTL (Bruker, 2013), 
 Mercury v3.9 (Macrae et al., 2006)
;
_computing_publication_material
;
publCIF v1.9.21_c (Westrip, 2010), 
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29647
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.248
_diffrn_reflns_theta_min         1.910
_diffrn_source                   'fine-focus X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0565
_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)+(0.0496P)²+2.3473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3880
_reflns_number_total             6535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7775sup3.txt
_cod_data_source_block           1_296K
_cod_database_code               2242703
_publcif_datablock.id            {ba89ee9d-f4c6-4e37-8ebb-b09bb48d4894}
_shelxl_version_number           2014/6
_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   0.7457
_shelx_estimated_absorpt_t_min   0.6852
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 0.5000 0.03200(16) Uani 1 2 d S T P . .
P1 P 0.46724(8) 0.38213(5) 0.57282(6) 0.0388(2) Uani 1 1 d . . . . .
P2 P 0.30244(8) 0.48864(6) 0.43745(6) 0.0393(2) Uani 1 1 d . . . . .
C1 C 0.3060(3) 0.3803(2) 0.5859(3) 0.0508(9) Uani 1 1 d . . . . .
H1A H 0.2831 0.3256 0.6059 0.061 Uiso 1 1 calc R . . . .
H1B H 0.2894 0.4204 0.6330 0.061 Uiso 1 1 calc R . . . .
C2 C 0.2343(3) 0.4013(2) 0.4939(3) 0.0509(9) Uani 1 1 d . . . . .
H2A H 0.1508 0.4155 0.5028 0.061 Uiso 1 1 calc R . . . .
H2B H 0.2306 0.3531 0.4531 0.061 Uiso 1 1 calc R . . . .
C3 C 0.2029(3) 0.5746(2) 0.4523(2) 0.0435(8) Uani 1 1 d . . . . .
C4 C 0.1745(4) 0.5929(3) 0.5395(3) 0.0589(10) Uani 1 1 d . . . . .
H4 H 0.2059 0.5598 0.5903 0.071 Uiso 1 1 calc R . . . .
C5 C 0.1014(4) 0.6585(3) 0.5538(3) 0.0684(12) Uani 1 1 d . . . . .
H5 H 0.0840 0.6703 0.6140 0.082 Uiso 1 1 calc R . . . .
C6 C 0.0537(4) 0.7068(3) 0.4804(3) 0.0663(12) Uani 1 1 d . . . . .
H6 H 0.0040 0.7519 0.4900 0.080 Uiso 1 1 calc R . . . .
C7 C 0.0790(4) 0.6889(3) 0.3925(3) 0.0672(12) Uani 1 1 d . . . . .
H7 H 0.0456 0.7216 0.3419 0.081 Uiso 1 1 calc R . . . .
C8 C 0.1531(3) 0.6233(2) 0.3782(3) 0.0512(9) Uani 1 1 d . . . . .
H8 H 0.1700 0.6115 0.3180 0.061 Uiso 1 1 calc R . . . .
C9 C 0.2744(3) 0.4601(2) 0.3158(2) 0.0430(8) Uani 1 1 d . . . . .
C10 C 0.1557(3) 0.4520(2) 0.2704(3) 0.0508(9) Uani 1 1 d . . . . .
H10 H 0.0895 0.4646 0.3018 0.061 Uiso 1 1 calc R . . . .
C11 C 0.1359(4) 0.4255(3) 0.1795(3) 0.0626(11) Uani 1 1 d . . . . .
H11 H 0.0558 0.4206 0.1490 0.075 Uiso 1 1 calc R . . . .
C12 C 0.2306(4) 0.4065(3) 0.1332(3) 0.0630(11) Uani 1 1 d . . . . .
H12 H 0.2156 0.3890 0.0710 0.076 Uiso 1 1 calc R . . . .
C13 C 0.3482(4) 0.4127(3) 0.1772(3) 0.0643(11) Uani 1 1 d . . . . .
H13 H 0.4138 0.3988 0.1457 0.077 Uiso 1 1 calc R . . . .
C14 C 0.3688(4) 0.4398(2) 0.2683(3) 0.0518(9) Uani 1 1 d . . . . .
H14 H 0.4491 0.4443 0.2983 0.062 Uiso 1 1 calc R . . . .
C15 C 0.4905(3) 0.2976(2) 0.4959(2) 0.0403(7) Uani 1 1 d . . . . .
C16 C 0.4470(4) 0.2190(2) 0.5099(3) 0.0526(9) Uani 1 1 d . . . . .
H16 H 0.4056 0.2084 0.5608 0.063 Uiso 1 1 calc R . . . .
C17 C 0.4645(4) 0.1570(3) 0.4492(3) 0.0640(11) Uani 1 1 d . . . . .
H17 H 0.4344 0.1041 0.4585 0.077 Uiso 1 1 calc R . . . .
C18 C 0.5257(4) 0.1716(3) 0.3750(3) 0.0673(12) Uani 1 1 d . . . . .
H18 H 0.5370 0.1287 0.3337 0.081 Uiso 1 1 calc R . . . .
C19 C 0.5704(4) 0.2486(3) 0.3608(3) 0.0669(12) Uani 1 1 d . . . . .
H19 H 0.6132 0.2586 0.3104 0.080 Uiso 1 1 calc R . . . .
C20 C 0.5518(3) 0.3108(2) 0.4210(3) 0.0511(9) Uani 1 1 d . . . . .
H20 H 0.5815 0.3637 0.4110 0.061 Uiso 1 1 calc R . . . .
C21 C 0.5402(3) 0.3520(2) 0.6870(2) 0.0410(8) Uani 1 1 d . . . . .
C22 C 0.5060(4) 0.3901(2) 0.7649(3) 0.0572(10) Uani 1 1 d . . . . .
H22 H 0.4453 0.4308 0.7578 0.069 Uiso 1 1 calc R . . . .
C23 C 0.5609(4) 0.3684(3) 0.8528(3) 0.0655(12) Uani 1 1 d . . . . .
H23 H 0.5369 0.3940 0.9054 0.079 Uiso 1 1 calc R . . . .
C24 C 0.6498(4) 0.3100(3) 0.8634(3) 0.0588(11) Uani 1 1 d . . . . .
H24 H 0.6879 0.2960 0.9232 0.071 Uiso 1 1 calc R . . . .
C25 C 0.6836(4) 0.2716(3) 0.7871(3) 0.0582(10) Uani 1 1 d . . . . .
H25 H 0.7445 0.2310 0.7950 0.070 Uiso 1 1 calc R . . . .
C26 C 0.6290(3) 0.2919(2) 0.6986(3) 0.0487(9) Uani 1 1 d . . . . .
H26 H 0.6521 0.2648 0.6467 0.058 Uiso 1 1 calc R . . . .
S1 S 0.2624(5) 0.5959(3) 0.8063(4) 0.0891(15) Uani 0.646(8) 1 d D U . A 1
O1 O 0.3388(11) 0.5679(9) 0.7429(7) 0.062(3) Uani 0.646(8) 1 d D U . A 1
F3 F 0.2194(8) 0.5424(6) 0.9653(5) 0.126(3) Uani 0.646(8) 1 d D U . A 1
F2 F 0.3956(6) 0.5181(5) 0.9379(4) 0.122(3) Uani 0.646(8) 1 d D U . A 1
F1 F 0.2526(9) 0.4489(4) 0.8562(7) 0.136(3) Uani 0.646(8) 1 d D U . A 1
O2 O 0.1433(6) 0.6067(8) 0.7803(6) 0.130(4) Uani 0.646(8) 1 d D U . A 1
O3 O 0.3145(9) 0.6724(4) 0.8635(7) 0.128(3) Uani 0.646(8) 1 d D U . A 1
C28 C 0.2853(10) 0.5272(6) 0.9007(6) 0.077(2) Uani 0.646(8) 1 d D U . A 1
C28A C 0.2327(15) 0.5143(8) 0.8651(12) 0.080(4) Uani 0.354(8) 1 d D U . A 2
S1A S 0.2844(9) 0.6074(5) 0.8215(6) 0.0596(18) Uani 0.354(8) 1 d D U . A 2
O1A O 0.354(2) 0.5855(17) 0.7507(14) 0.072(6) Uani 0.354(8) 1 d D U . A 2
O2A O 0.1933(16) 0.6582(8) 0.8031(10) 0.103(4) Uani 0.354(8) 1 d D U . A 2
O3A O 0.3731(14) 0.6253(13) 0.9123(9) 0.146(6) Uani 0.354(8) 1 d D U . A 2
F3A F 0.1621(11) 0.5188(8) 0.9269(9) 0.091(4) Uani 0.354(8) 1 d D U . A 2
F2A F 0.3181(13) 0.4644(9) 0.9010(10) 0.099(4) Uani 0.354(8) 1 d D U . A 2
F1A F 0.1529(12) 0.4926(10) 0.7784(9) 0.158(5) Uani 0.354(8) 1 d D U . A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
P1 Ni1 P1 180.0 . 3_666
P1 Ni1 P2 84.72(4) . .
P1 Ni1 P2 84.72(4) 3_666 3_666
P1 Ni1 P2 95.28(4) 3_666 .
P1 Ni1 P2 95.28(4) . 3_666
P2 Ni1 P2 180.0 . 3_666
C1 P1 Ni1 106.77(12) . .
C15 P1 Ni1 108.13(12) . .
C15 P1 C1 106.12(17) . .
C21 P1 Ni1 125.60(12) . .
C21 P1 C1 102.75(17) . .
C21 P1 C15 106.01(16) . .
C2 P2 Ni1 108.51(12) . .
C3 P2 Ni1 117.54(12) . .
C3 P2 C2 104.18(18) . .
C9 P2 Ni1 115.98(12) . .
C9 P2 C2 102.13(17) . .
C9 P2 C3 106.78(16) . .
P1 C1 H1A 110.1 . .
P1 C1 H1B 110.1 . .
H1A C1 H1B 108.4 . .
C2 C1 P1 108.1(3) . .
C2 C1 H1A 110.1 . .
C2 C1 H1B 110.1 . .
P2 C2 H2A 109.3 . .
P2 C2 H2B 109.3 . .
C1 C2 P2 111.8(2) . .
C1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C4 C3 P2 119.7(3) . .
C4 C3 C8 118.2(4) . .
C8 C3 P2 122.1(3) . .
C3 C4 H4 119.3 . .
C5 C4 C3 121.4(4) . .
C5 C4 H4 119.3 . .
C4 C5 H5 120.0 . .
C6 C5 C4 120.0(4) . .
C6 C5 H5 120.0 . .
C5 C6 H6 120.2 . .
C5 C6 C7 119.7(4) . .
C7 C6 H6 120.2 . .
C6 C7 H7 119.8 . .
C6 C7 C8 120.3(4) . .
C8 C7 H7 119.8 . .
C3 C8 H8 119.8 . .
C7 C8 C3 120.4(4) . .
C7 C8 H8 119.8 . .
C10 C9 P2 120.5(3) . .
C14 C9 P2 120.9(3) . .
C14 C9 C10 118.5(3) . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.8(4) . .
C11 C10 H10 120.1 . .
C10 C11 H11 119.5 . .
C12 C11 C10 120.9(4) . .
C12 C11 H11 119.5 . .
C11 C12 H12 119.9 . .
C11 C12 C13 120.1(4) . .
C13 C12 H12 119.9 . .
C12 C13 H13 120.4 . .
C12 C13 C14 119.2(4) . .
C14 C13 H13 120.4 . .
C9 C14 C13 121.4(4) . .
C9 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C16 C15 P1 121.7(3) . .
C20 C15 P1 119.7(3) . .
C20 C15 C16 118.6(3) . .
C15 C16 H16 120.1 . .
C17 C16 C15 119.9(4) . .
C17 C16 H16 120.1 . .
C16 C17 H17 119.7 . .
C16 C17 C18 120.6(4) . .
C18 C17 H17 119.7 . .
C17 C18 H18 119.9 . .
C17 C18 C19 120.3(4) . .
C19 C18 H18 119.9 . .
C18 C19 H19 120.4 . .
C20 C19 C18 119.1(4) . .
C20 C19 H19 120.4 . .
C15 C20 H20 119.2 . .
C19 C20 C15 121.5(4) . .
C19 C20 H20 119.2 . .
C22 C21 P1 119.2(3) . .
C26 C21 P1 121.7(3) . .
C26 C21 C22 119.1(3) . .
C21 C22 H22 119.9 . .
C23 C22 C21 120.3(4) . .
C23 C22 H22 119.9 . .
C22 C23 H23 120.0 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 120.0 . .
C23 C24 H24 119.9 . .
C23 C24 C25 120.1(4) . .
C25 C24 H24 119.9 . .
C24 C25 H25 119.7 . .
C24 C25 C26 120.6(4) . .
C26 C25 H25 119.7 . .
C21 C26 C25 119.7(4) . .
C21 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
O1 S1 O3 113.1(8) . .
O1 S1 C28 105.6(6) . .
O2 S1 O1 121.2(7) . .
O2 S1 O3 108.9(7) . .
O2 S1 C28 109.6(6) . .
O3 S1 C28 95.1(6) . .
F3 C28 S1 114.1(7) . .
F3 C28 F1 111.1(9) . .
F2 C28 S1 115.4(7) . .
F2 C28 F3 108.8(8) . .
F2 C28 F1 104.7(8) . .
F1 C28 S1 102.1(8) . .
F3A C28A S1A 117.8(11) . .
F3A C28A F2A 103.8(13) . .
F3A C28A F1A 105.0(13) . .
F2A C28A S1A 115.0(13) . .
F2A C28A F1A 120.6(14) . .
F1A C28A S1A 94.9(10) . .
O1A S1A C28A 106.4(13) . .
O1A S1A O3A 108.5(13) . .
O2A S1A C28A 109.5(10) . .
O2A S1A O1A 119.8(13) . .
O2A S1A O3A 115.8(11) . .
O3A S1A C28A 93.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.2193(15) .
Ni1 P1 2.2193(15) 3_666
Ni1 P2 2.2379(16) .
Ni1 P2 2.2380(16) 3_666
P1 C1 1.807(4) .
P1 C15 1.793(4) .
P1 C21 1.790(3) .
P2 C2 1.834(4) .
P2 C3 1.794(4) .
P2 C9 1.793(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.481(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.366(5) .
C3 C8 1.372(5) .
C4 H4 0.9300 .
C4 C5 1.359(6) .
C5 H5 0.9300 .
C5 C6 1.356(6) .
C6 H6 0.9300 .
C6 C7 1.362(6) .
C7 H7 0.9300 .
C7 C8 1.367(5) .
C8 H8 0.9300 .
C9 C10 1.381(5) .
C9 C14 1.358(5) .
C10 H10 0.9300 .
C10 C11 1.363(5) .
C11 H11 0.9300 .
C11 C12 1.347(6) .
C12 H12 0.9300 .
C12 C13 1.361(6) .
C13 H13 0.9300 .
C13 C14 1.369(5) .
C14 H14 0.9300 .
C15 C16 1.376(5) .
C15 C20 1.364(5) .
C16 H16 0.9300 .
C16 C17 1.356(6) .
C17 H17 0.9300 .
C17 C18 1.358(6) .
C18 H18 0.9300 .
C18 C19 1.358(6) .
C19 H19 0.9300 .
C19 C20 1.357(5) .
C20 H20 0.9300 .
C21 C22 1.374(5) .
C21 C26 1.368(5) .
C22 H22 0.9300 .
C22 C23 1.368(5) .
C23 H23 0.9300 .
C23 C24 1.348(6) .
C24 H24 0.9300 .
C24 C25 1.354(5) .
C25 H25 0.9300 .
C25 C26 1.368(5) .
C26 H26 0.9300 .
S1 O1 1.397(7) .
S1 O2 1.322(7) .
S1 O3 1.545(8) .
S1 C28 1.741(8) .
F3 C28 1.278(8) .
F2 C28 1.262(11) .
F1 C28 1.435(12) .
C28A S1A 1.749(13) .
C28A F3A 1.260(12) .
C28A F2A 1.287(17) .
C28A F1A 1.462(18) .
S1A O1A 1.400(12) .
S1A O2A 1.290(12) .
S1A O3A 1.543(12) .
