#------------------------------------------------------------------------------
#$Date: 2021-01-01 06:05:13 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242001.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_7242001
loop_
_publ_author_name
'Liebing, Phil'
'Oehler, Florian'
'Witzorke, Juliane'
'Schmeide, Marten'
_publ_section_title
;
 From zero- to three-dimensional heterobimetallic coordination polymers
 with the [Pt{SSC-N(CH2COO)2}2]4− metalloligand
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7838
_journal_page_last               7846
_journal_paper_doi               10.1039/D0CE01389G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C10 H16 N2 O12 Pt S4 Sr2'
_chemical_formula_sum            'C10 H16 N2 O12 Pt S4 Sr2'
_chemical_formula_weight         854.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc266msv
_audit_creation_date             2020-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                94.147(7)
_cell_angle_beta                 101.197(7)
_cell_angle_gamma                114.893(7)
_cell_formula_units_Z            1
_cell_length_a                   6.8663(6)
_cell_length_b                   7.9281(7)
_cell_length_c                   11.5395(10)
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.876
_cell_volume                     550.53(9)
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4438
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.876
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.604
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.3247
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0597
_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)+(0.0721P)²+12.3667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1530
_reflns_number_total             1935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01389g2.cif
_cod_data_source_block           li0505
_cod_database_code               7242001
_shelx_shelxl_version_number     2018/3
_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   0.801
_shelx_estimated_absorpt_t_min   0.159
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.84 with sigma of 0.02
 O6-H6A = O6-H6B
 0.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim O1 \\sim O2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C3 \\sim C4 \\sim O3 \\sim O4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N1 \\sim C5 \\sim S1 \\sim S2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Pt1 Pt 0.000000 1.000000 1.000000 0.0319(4) Uani 1 2 d S T P . .
Sr1 Sr -0.1555(2) 1.1620(2) 0.53268(13) 0.0292(5) Uani 1 1 d . . . . .
S1 S 0.0793(7) 1.2998(6) 0.9562(4) 0.0356(10) Uani 1 1 d . U . . .
S2 S 0.2758(7) 1.0642(6) 0.8983(4) 0.0335(9) Uani 1 1 d . U . . .
O1 O 0.1853(17) 1.1217(16) 0.6192(10) 0.032(2) Uani 1 1 d . U . . .
O2 O 0.5079(17) 1.1529(16) 0.5900(11) 0.032(2) Uani 1 1 d . U . . .
O3 O 0.0418(17) 1.4657(15) 0.6745(10) 0.032(2) Uani 1 1 d . U . . .
O4 O 0.3190(19) 1.7371(16) 0.6605(11) 0.035(2) Uani 1 1 d . U . . .
O5 O -0.2434(19) 0.9284(19) 0.6847(12) 0.041(3) Uani 1 1 d D . . . .
H5A H -0.382(6) 0.88(3) 0.67(2) 0.061 Uiso 1 1 d DR . . . .
H5B H -0.17(3) 1.02(2) 0.740(14) 0.061 Uiso 1 1 d DR . . . .
O6 O 0.171(2) 1.3480(18) 0.4424(13) 0.041(3) Uani 1 1 d D . . . .
H6A H 0.20(3) 1.350(9) 0.376(9) 0.062 Uiso 1 1 d DR . . . .
H6B H 0.19(4) 1.26(2) 0.42(2) 0.062 Uiso 1 1 d DR . . . .
N1 N 0.384(2) 1.401(2) 0.8224(13) 0.034(3) Uani 1 1 d . U . . .
C1 C 0.393(3) 1.198(2) 0.6462(16) 0.034(3) Uani 1 1 d . U . . .
C2 C 0.519(3) 1.351(2) 0.7542(17) 0.037(3) Uani 1 1 d . U . . .
H2A H 0.615365 1.312023 0.809301 0.044 Uiso 1 1 calc R . . . .
H2B H 0.616252 1.466306 0.727716 0.044 Uiso 1 1 calc R . . . .
C3 C 0.237(3) 1.594(2) 0.7073(15) 0.031(3) Uani 1 1 d . U . . .
C4 C 0.382(3) 1.583(2) 0.8179(16) 0.034(3) Uani 1 1 d . U . . .
H4A H 0.535359 1.679274 0.825922 0.041 Uiso 1 1 calc R . . . .
H4B H 0.332897 1.614808 0.887970 0.041 Uiso 1 1 calc R . . . .
C5 C 0.263(3) 1.274(2) 0.8825(15) 0.034(3) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Pt Pt -1.7033 8.3905 '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_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
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
S1 Pt1 S1 180.0(2) 2_577 . ?
S2 Pt1 S1 104.57(15) . 2_577 ?
S2 Pt1 S1 75.43(15) . . ?
S2 Pt1 S1 104.57(15) 2_577 . ?
S2 Pt1 S1 75.43(15) 2_577 2_577 ?
S2 Pt1 S2 180.0(2) . 2_577 ?
Sr1 Sr1 Sr1 111.91(7) 2_576 2_476 ?
Sr1 Sr1 H5A 86(4) 2_576 . ?
Sr1 Sr1 H5A 55(2) 2_476 . ?
Sr1 Sr1 H5B 82(4) 2_476 . ?
Sr1 Sr1 H5B 84(4) 2_576 . ?
Sr1 Sr1 H6B 54(3) 2_576 . ?
Sr1 Sr1 H6B 141(4) 2_476 . ?
O1 Sr1 Sr1 39.2(3) . 2_576 ?
O1 Sr1 Sr1 36.7(2) 2_576 2_576 ?
O1 Sr1 Sr1 83.4(2) 2_576 2_476 ?
O1 Sr1 Sr1 136.6(3) . 2_476 ?
O1 Sr1 O1 75.9(4) . 2_576 ?
O1 Sr1 O2 49.1(3) 2_576 2_576 ?
O1 Sr1 O2 115.3(4) . 2_576 ?
O1 Sr1 O4 138.1(4) . 2_586 ?
O1 Sr1 O5 70.7(4) . . ?
O1 Sr1 H5A 86(3) . . ?
O1 Sr1 H5A 87(4) 2_576 . ?
O1 Sr1 H5B 67(5) . . ?
O1 Sr1 H5B 102(3) 2_576 . ?
O1 Sr1 O6 67.4(4) . . ?
O1 Sr1 H6B 59(4) . . ?
O1 Sr1 H6B 65(3) 2_576 . ?
O1 Sr1 C1 97.3(4) . 2_576 ?
O1 Sr1 C1 24.7(4) 2_576 2_576 ?
O2 Sr1 Sr1 143.2(3) 1_455 2_576 ?
O2 Sr1 Sr1 37.2(3) 1_455 2_476 ?
O2 Sr1 Sr1 80.7(2) 2_576 2_576 ?
O2 Sr1 Sr1 34.3(2) 2_576 2_476 ?
O2 Sr1 O1 120.6(4) 1_455 2_576 ?
O2 Sr1 O1 139.6(4) 1_455 . ?
O2 Sr1 O2 71.5(4) 1_455 2_576 ?
O2 Sr1 O4 82.1(4) 1_455 2_586 ?
O2 Sr1 O5 73.7(4) 1_455 . ?
O2 Sr1 H5A 63(4) 2_576 . ?
O2 Sr1 H5A 61(3) 1_455 . ?
O2 Sr1 H5B 74(5) 1_455 . ?
O2 Sr1 H5B 92(2) 2_576 . ?
O2 Sr1 O6 145.5(4) 1_455 . ?
O2 Sr1 H6B 160(4) 1_455 . ?
O2 Sr1 H6B 110(4) 2_576 . ?
O2 Sr1 C1 96.2(4) 1_455 2_576 ?
O2 Sr1 C1 24.7(4) 2_576 2_576 ?
O3 Sr1 Sr1 121.4(3) . 2_576 ?
O3 Sr1 Sr1 121.5(2) . 2_476 ?
O3 Sr1 O1 155.0(3) . 2_576 ?
O3 Sr1 O1 83.5(4) . . ?
O3 Sr1 O2 155.8(3) . 2_576 ?
O3 Sr1 O2 84.3(4) . 1_455 ?
O3 Sr1 O4 101.7(4) . 2_586 ?
O3 Sr1 O5 99.7(4) . . ?
O3 Sr1 H5A 106(4) . . ?
O3 Sr1 H5B 81.7(15) . . ?
O3 Sr1 O6 77.9(4) . . ?
O3 Sr1 H6B 92(3) . . ?
O3 Sr1 C1 178.0(4) . 2_576 ?
O4 Sr1 Sr1 75.7(2) 2_586 2_476 ?
O4 Sr1 Sr1 113.7(3) 2_586 2_576 ?
O4 Sr1 O1 85.0(4) 2_586 2_576 ?
O4 Sr1 O2 74.9(4) 2_586 2_576 ?
O4 Sr1 H5A 130(3) 2_586 . ?
O4 Sr1 H5B 155(5) 2_586 . ?
O4 Sr1 H6B 79(5) 2_586 . ?
O4 Sr1 C1 76.4(4) 2_586 2_576 ?
O5 Sr1 Sr1 70.3(3) . 2_476 ?
O5 Sr1 Sr1 76.1(3) . 2_576 ?
O5 Sr1 O1 86.7(4) . 2_576 ?
O5 Sr1 O2 74.5(4) . 2_576 ?
O5 Sr1 O4 145.7(4) . 2_586 ?
O5 Sr1 H5A 16(2) . . ?
O5 Sr1 H5B 18.1(14) . . ?
O5 Sr1 H6B 127(4) . . ?
O5 Sr1 C1 82.3(5) . 2_576 ?
H5A Sr1 H5B 29(4) . . ?
H5A Sr1 H6B 139(5) . . ?
H5B Sr1 H6B 126(7) . . ?
O6 Sr1 Sr1 70.4(3) . 2_576 ?
O6 Sr1 Sr1 146.2(3) . 2_476 ?
O6 Sr1 O1 81.3(4) . 2_576 ?
O6 Sr1 O2 122.3(4) . 2_576 ?
O6 Sr1 O4 73.1(4) . 2_586 ?
O6 Sr1 O5 138.1(4) . . ?
O6 Sr1 H5A 153(3) . . ?
O6 Sr1 H5B 131(4) . . ?
O6 Sr1 H6B 17(2) . . ?
O6 Sr1 C1 100.7(4) . 2_576 ?
C1 Sr1 Sr1 59.1(3) 2_576 2_576 ?
C1 Sr1 Sr1 59.0(3) 2_576 2_476 ?
C1 Sr1 H5A 76(4) 2_576 . ?
C1 Sr1 H5B 100.3(15) 2_576 . ?
C1 Sr1 H6B 87(3) 2_576 . ?
C5 S1 Pt1 86.5(6) . . ?
C5 S2 Pt1 86.9(6) . . ?
Sr1 O1 Sr1 104.1(4) . 2_576 ?
C1 O1 Sr1 145.4(11) . . ?
C1 O1 Sr1 92.9(10) . 2_576 ?
Sr1 O2 Sr1 108.5(4) 1_655 2_576 ?
C1 O2 Sr1 92.2(10) . 2_576 ?
C1 O2 Sr1 159.1(11) . 1_655 ?
C3 O3 Sr1 135.9(10) . . ?
C3 O4 Sr1 131.3(11) . 2_586 ?
Sr1 O5 H5A 106(10) . . ?
Sr1 O5 H5B 87(10) . . ?
Sr1 O6 H6A 139(10) . . ?
Sr1 O6 H6B 97(10) . . ?
H6A O6 H6B 64(10) . . ?
C4 N1 C2 118.4(14) . . ?
C5 N1 C2 118.5(15) . . ?
C5 N1 C4 123.0(14) . . ?
O1 C1 Sr1 62.4(9) . 2_576 ?
O1 C1 C2 119.4(15) . . ?
O2 C1 Sr1 63.1(9) . 2_576 ?
O2 C1 O1 124.5(17) . . ?
O2 C1 C2 116.2(15) . . ?
C2 C1 Sr1 167.7(12) . 2_576 ?
N1 C2 C1 116.3(14) . . ?
N1 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
O3 C3 C4 117.0(15) . . ?
O4 C3 O3 126.4(16) . . ?
O4 C3 C4 116.5(15) . . ?
N1 C4 C3 115.6(14) . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
S2 C5 S1 111.0(9) . . ?
N1 C5 S1 124.7(14) . . ?
N1 C5 S2 124.3(13) . . ?
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
Pt1 S1 2.322(4) . ?
Pt1 S1 2.322(4) 2_577 ?
Pt1 S2 2.315(4) . ?
Pt1 S2 2.315(4) 2_577 ?
Sr1 Sr1 4.201(3) 2_476 ?
Sr1 Sr1 4.085(3) 2_576 ?
Sr1 O1 2.660(11) 2_576 ?
Sr1 O1 2.518(11) . ?
Sr1 O2 2.499(11) 1_455 ?
Sr1 O2 2.676(11) 2_576 ?
Sr1 O3 2.477(11) . ?
Sr1 O4 2.629(12) 2_586 ?
Sr1 O5 2.610(13) . ?
Sr1 H5A 3.0(2) . ?
Sr1 H5B 2.7(2) . ?
Sr1 O6 2.573(13) . ?
Sr1 H6B 2.8(2) . ?
Sr1 C1 2.998(18) 2_576 ?
S1 C5 1.723(17) . ?
S2 C5 1.719(18) . ?
O1 C1 1.25(2) . ?
O2 C1 1.25(2) . ?
O3 C3 1.26(2) . ?
O4 C3 1.25(2) . ?
O5 H5A 0.84(2) . ?
O5 H5B 0.84(2) . ?
O6 H6A 0.84(2) . ?
O6 H6B 0.84(2) . ?
N1 C2 1.47(2) . ?
N1 C4 1.45(2) . ?
N1 C5 1.35(2) . ?
C1 C2 1.50(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.49(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O4 0.84(2) 1.84(4) 2.680(16) 167(23) 1_445 yes
O5 H5B S1 0.84(2) 2.89(5) 3.724(14) 170(20) . yes
O6 H6B O5 0.84(2) 2.00(7) 2.819(19) 162(24) 2_576 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C5 S2 -3.6(8) . . . . ?
Pt1 S1 C5 N1 177.5(15) . . . . ?
Pt1 S2 C5 S1 3.6(8) . . . . ?
Pt1 S2 C5 N1 -177.5(15) . . . . ?
Sr1 O1 C1 Sr1 -120.2(19) . . . 2_576 ?
Sr1 O1 C1 O2 -108(2) . . . . ?
Sr1 O1 C1 O2 12.5(18) 2_576 . . . ?
Sr1 O1 C1 C2 74(3) . . . . ?
Sr1 O1 C1 C2 -166.1(14) 2_576 . . . ?
Sr1 O2 C1 Sr1 -171(3) 1_655 . . 2_576 ?
Sr1 O2 C1 O1 -12.4(18) 2_576 . . . ?
Sr1 O2 C1 O1 176.2(19) 1_655 . . . ?
Sr1 O2 C1 C2 166.2(13) 2_576 . . . ?
Sr1 O2 C1 C2 -5(4) 1_655 . . . ?
Sr1 O3 C3 O4 90(2) . . . . ?
Sr1 O3 C3 C4 -94.8(18) . . . . ?
Sr1 O4 C3 O3 -5(2) 2_586 . . . ?
Sr1 O4 C3 C4 179.2(10) 2_586 . . . ?
Sr1 C1 C2 N1 -95(6) 2_576 . . . ?
O1 C1 C2 N1 0(2) . . . . ?
O2 C1 C2 N1 -178.5(15) . . . . ?
O3 C3 C4 N1 49(2) . . . . ?
O4 C3 C4 N1 -134.9(15) . . . . ?
C2 N1 C4 C3 78.5(19) . . . . ?
C2 N1 C5 S1 -174.3(13) . . . . ?
C2 N1 C5 S2 7(2) . . . . ?
C4 N1 C2 C1 -109.9(17) . . . . ?
C4 N1 C5 S1 3(2) . . . . ?
C4 N1 C5 S2 -175.4(13) . . . . ?
C5 N1 C2 C1 68(2) . . . . ?
C5 N1 C4 C3 -99.2(19) . . . . ?
