#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:32:58 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705341.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_7705341
loop_
_publ_author_name
'Jarrah, Najmeh'
'Troyano, Javier'
'Carné-Sánchez, Arnau'
'Imaz, Inhar'
'Tangestaninejad, Shahram'
'Moghadam, Majid'
'Maspoch, Daniel'
_publ_section_title
;
 Dynamic porous coordination polymers built-up from flexible
 4,4'-dithiodibenzoate and rigid N-based ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13142
_journal_page_last               13151
_journal_paper_doi               10.1039/d0dt02411b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C17 H15 Cu N O5 S2, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C18.5 H18.5 Cu N1.5 O5.5 S2'
_chemical_formula_weight         477.51
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.901(5)
_cell_angle_beta                 100.793(5)
_cell_angle_gamma                113.618(5)
_cell_formula_units_Z            2
_cell_length_a                   9.960(5)
_cell_length_b                   10.210(5)
_cell_length_c                   12.060(5)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     1041.4(9)
_computing_cell_refinement       'xds (Kabsch et al., 2010)'
_computing_data_collection       'Mxcube (Gabadinho et al., 2010)'
_computing_data_reduction        'xds (Kabsch et al., 2010)'
_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      100
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_device_type  'Pilatus DECTRIS 6M'
_diffrn_measurement_method       'w/ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.752
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3976
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         33.846
_diffrn_reflns_theta_min         2.684
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0710
_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)+(0.1597P)²+0.2243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3477
_reflns_number_total             3976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02411b2.cif
_cod_data_source_block           import01_tw
_cod_depositor_comments
'Adding full bibliography for 7705341--7705344.cif.'
_cod_original_cell_volume        1041.4(8)
_cod_original_formula_sum        'C18.50 H18.50 Cu N1.50 O5.50 S2'
_cod_database_code               7705341
_shelx_shelxl_version_number     2018/1
_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   0.870
_shelx_estimated_absorpt_t_min   0.744
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.543(5)
 0.457(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C12S-H12S
 1.08 with sigma of 0.02
4. Others
 Fixed Sof: O11S(0.5) N13S(0.5) C12S(0.5) H12S(0.5) C14S(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15S(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
5.a Free rotating group:
 O11S(N13S,C12S,C14S,C15S)
5.b Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17), C12S(H12S)
5.c Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C14S(H14A,H14B,H14C), C15S(H15A,
 H15B,H15C)
;
_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
Cu1 Cu 0.13024(6) 0.12470(5) 0.05828(5) 0.0375(2) Uani 1 1 d . . . . .
S10 S -0.46971(14) 0.31915(14) 0.43325(12) 0.0472(3) Uani 1 1 d . . . . .
S11 S 0.31660(15) -0.46749(13) 0.40520(12) 0.0466(3) Uani 1 1 d . . . . .
O1 O 0.0190(4) 0.1851(3) 0.1608(3) 0.0445(7) Uani 1 1 d . . . . .
O1S O 0.3502(4) 0.3233(4) 0.1285(3) 0.0522(8) Uani 1 1 d . . . A 1
O2 O -0.2042(4) -0.0250(4) 0.0569(3) 0.0505(8) Uani 1 1 d . . . . .
O19 O 0.1716(4) 0.0126(4) 0.1603(3) 0.0440(7) Uani 1 1 d . . . . .
O20 O -0.0451(4) -0.2027(4) 0.0580(4) 0.0530(9) Uani 1 1 d . . . . .
N3S N 0.5062(6) 0.5664(5) 0.1504(5) 0.0621(12) Uani 1 1 d . . . A 1
C2S C 0.3700(7) 0.4428(6) 0.1173(5) 0.0563(12) Uani 1 1 d . . . A 1
H2S H 0.281078 0.450513 0.081690 0.068 Uiso 1 1 calc R . . A 1
C3 C -0.1240(5) 0.1025(5) 0.1378(4) 0.0417(9) Uani 1 1 d . . . . .
C4 C -0.2042(5) 0.1621(5) 0.2114(4) 0.0415(9) Uani 1 1 d . . . . .
C4S C 0.6465(9) 0.5597(10) 0.2066(11) 0.099(3) Uani 1 1 d . . . A 1
H4SA H 0.715289 0.654392 0.272733 0.149 Uiso 1 1 calc GR . . A 1
H4SB H 0.698946 0.545693 0.147260 0.149 Uiso 1 1 calc GR . . A 1
H4SC H 0.618759 0.474518 0.237415 0.149 Uiso 1 1 calc GR . . A 1
C5 C -0.1222(6) 0.2785(5) 0.3219(5) 0.0475(10) Uani 1 1 d . . . . .
H5 H -0.012859 0.322991 0.349170 0.057 Uiso 1 1 calc R . . . .
C5S C 0.5171(10) 0.7080(7) 0.1401(8) 0.0794(19) Uani 1 1 d . . . A 1
H5SA H 0.413553 0.696044 0.107257 0.119 Uiso 1 1 calc GR . . A 1
H5SB H 0.577884 0.738190 0.086684 0.119 Uiso 1 1 calc GR . . A 1
H5SC H 0.567474 0.786203 0.219282 0.119 Uiso 1 1 calc GR . . A 1
C6 C -0.1980(6) 0.3294(5) 0.3916(5) 0.0466(10) Uani 1 1 d . . . . .
H6 H -0.141436 0.405565 0.467756 0.056 Uiso 1 1 calc R . . . .
C7 C -0.3584(6) 0.2684(5) 0.3495(5) 0.0430(9) Uani 1 1 d . . . . .
C8 C -0.4418(6) 0.1547(6) 0.2382(5) 0.0459(10) Uani 1 1 d . . . . .
H8 H -0.550613 0.114465 0.209201 0.055 Uiso 1 1 calc R . . . .
C9 C -0.3660(6) 0.1011(6) 0.1707(5) 0.0468(10) Uani 1 1 d . . . . .
H9 H -0.423286 0.022285 0.095896 0.056 Uiso 1 1 calc R . . . .
C12 C 0.2550(6) -0.3583(5) 0.3329(5) 0.0442(10) Uani 1 1 d . . . . .
C13 C 0.3219(6) -0.2009(5) 0.3759(5) 0.0497(11) Uani 1 1 d . . . . .
H13 H 0.405135 -0.144868 0.448304 0.060 Uiso 1 1 calc R . . . .
C14 C 0.2653(6) -0.1266(5) 0.3114(5) 0.0491(11) Uani 1 1 d . . . . .
H14 H 0.312321 -0.019051 0.339153 0.059 Uiso 1 1 calc R . . . .
C15 C 0.1420(6) -0.2069(5) 0.2080(4) 0.0425(9) Uani 1 1 d . . . . .
C16 C 0.0738(6) -0.3656(5) 0.1661(5) 0.0466(10) Uani 1 1 d . . . . .
H16 H -0.011610 -0.422023 0.095115 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1319(6) -0.4397(5) 0.2291(5) 0.0469(10) Uani 1 1 d . . . . .
H17 H 0.086599 -0.547126 0.200537 0.056 Uiso 1 1 calc R . . . .
C18 C 0.0837(6) -0.1266(5) 0.1360(4) 0.0427(10) Uani 1 1 d . . . . .
O11S O 0.7388(13) 0.8803(17) 0.4314(15) 0.167(8) Uani 0.5 1 d . . P B -1
N13S N 1.0002(13) 0.9995(12) 0.5006(9) 0.152(7) Uani 0.5 1 d G . P B -1
C12S C 0.8544(13) 0.9618(13) 0.4129(10) 0.112(7) Uani 0.5 1 d DG . P B -1
H12S H 0.850926 0.998296 0.347026 0.135 Uiso 0.5 1 calc DR . P B -1
C14S C 1.0286(16) 1.0235(19) 0.6102(10) 0.086(4) Uani 0.5 1 d G . P B -1
H14A H 1.081830 1.132956 0.652719 0.129 Uiso 0.5 1 calc GR . P B -1
H14B H 1.094415 0.978721 0.635685 0.129 Uiso 0.5 1 calc GR . P B -1
H14C H 0.931934 0.977726 0.628611 0.129 Uiso 0.5 1 calc GR . P B -1
C15S C 1.1306(13) 1.1315(18) 0.4607(11) 0.090(5) Uani 0.5 1 d G . P B -1
H15A H 1.088376 1.117242 0.376195 0.135 Uiso 0.5 1 calc GR . P B -1
H15B H 1.225361 1.121070 0.472756 0.135 Uiso 0.5 1 calc GR . P B -1
H15C H 1.153528 1.232826 0.509982 0.135 Uiso 0.5 1 calc GR . P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0160 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1570 0.1680 '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
_geom_angle_publ_flag
O1 Cu1 Cu1 86.86(10) . 2 ?
O1 Cu1 O1S 100.64(14) . . ?
O1 Cu1 O2 168.52(14) . 2 ?
O1 Cu1 O20 87.95(16) . 2 ?
O1S Cu1 Cu1 171.46(11) . 2 ?
O2 Cu1 Cu1 81.81(11) 2 2 ?
O2 Cu1 O1S 90.79(15) 2 . ?
O2 Cu1 O20 92.47(17) 2 2 ?
O19 Cu1 Cu1 85.61(11) . 2 ?
O19 Cu1 O1 89.16(14) . . ?
O19 Cu1 O1S 98.48(14) . . ?
O19 Cu1 O2 88.10(15) . 2 ?
O19 Cu1 O20 168.17(14) . 2 ?
O20 Cu1 Cu1 82.78(11) 2 2 ?
O20 Cu1 O1S 93.33(15) 2 . ?
C7 S10 S11 105.50(18) . 2_556 ?
C12 S11 S10 105.59(19) . 2_556 ?
C3 O1 Cu1 119.8(3) . . ?
C2S O1S Cu1 123.4(4) . . ?
C3 O2 Cu1 125.8(3) . 2 ?
C18 O19 Cu1 121.3(3) . . ?
C18 O20 Cu1 123.8(3) . 2 ?
C2S N3S C4S 118.9(5) . . ?
C2S N3S C5S 121.6(6) . . ?
C5S N3S C4S 119.4(6) . . ?
O1S C2S N3S 125.8(6) . . ?
O1S C2S H2S 117.1 . . ?
N3S C2S H2S 117.1 . . ?
O1 C3 C4 117.0(4) . . ?
O2 C3 O1 125.5(4) . . ?
O2 C3 C4 117.4(4) . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 C9 118.7(4) . . ?
C9 C4 C3 120.1(4) . . ?
N3S C4S H4SA 109.5 . . ?
N3S C4S H4SB 109.5 . . ?
N3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
N3S C5S H5SA 109.5 . . ?
N3S C5S H5SB 109.5 . . ?
N3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 S10 123.9(4) . . ?
C8 C7 S10 115.8(3) . . ?
C8 C7 C6 120.2(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C13 C12 S11 123.9(4) . . ?
C17 C12 S11 115.8(3) . . ?
C17 C12 C13 120.3(4) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1(5) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 C18 121.0(4) . . ?
C16 C15 C18 119.3(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.5(4) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O19 C18 C15 116.3(4) . . ?
O20 C18 O19 125.9(4) . . ?
O20 C18 C15 117.8(4) . . ?
C12S N13S C15S 101.8 . . ?
C14S N13S C12S 128.1 . . ?
C14S N13S C15S 114.9 . . ?
O11S C12S N13S 114.7 . . ?
O11S C12S H12S 122.7 . . ?
N13S C12S H12S 122.7 . . ?
N13S C14S H14A 109.5 . . ?
N13S C14S H14B 109.5 . . ?
N13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N13S C15S H15A 109.5 . . ?
N13S C15S H15B 109.5 . . ?
N13S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
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
Cu1 Cu1 2.6332(13) 2 ?
Cu1 O1 1.964(3) . ?
Cu1 O1S 2.146(4) . ?
Cu1 O2 1.965(3) 2 ?
Cu1 O19 1.951(3) . ?
Cu1 O20 1.979(3) 2 ?
S10 S11 2.033(2) 2_556 ?
S10 C7 1.779(5) . ?
S11 C12 1.778(4) . ?
O1 C3 1.265(6) . ?
O1S C2S 1.199(6) . ?
O2 C3 1.262(6) . ?
O19 C18 1.263(6) . ?
O20 C18 1.248(6) . ?
N3S C2S 1.339(8) . ?
N3S C4S 1.470(10) . ?
N3S C5S 1.442(8) . ?
C2S H2S 0.9500 . ?
C3 C4 1.488(6) . ?
C4 C5 1.401(7) . ?
C4 C9 1.410(7) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.379(7) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.398(7) . ?
C7 C8 1.398(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(7) . ?
C9 H9 0.9500 . ?
C12 C13 1.391(7) . ?
C12 C17 1.381(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(8) . ?
C15 C16 1.402(6) . ?
C15 C18 1.507(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(7) . ?
C17 H17 0.9500 . ?
O11S C12S 1.2162 . ?
N13S C12S 1.4737 . ?
N13S C14S 1.2441 . ?
N13S C15S 1.6897 . ?
C12S H12S 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
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
Cu1 O1 C3 O2 5.1(6) . . . . ?
Cu1 O1 C3 C4 -174.1(3) . . . . ?
Cu1 O1S C2S N3S -174.1(4) . . . . ?
Cu1 O2 C3 O1 -2.7(7) 2 . . . ?
Cu1 O2 C3 C4 176.5(3) 2 . . . ?
Cu1 O19 C18 O20 -10.1(7) . . . . ?
Cu1 O19 C18 C15 169.4(3) . . . . ?
Cu1 O20 C18 O19 7.2(7) 2 . . . ?
Cu1 O20 C18 C15 -172.4(3) 2 . . . ?
S10 S11 C12 C13 9.1(5) 2_556 . . . ?
S10 S11 C12 C17 -170.1(3) 2_556 . . . ?
S10 C7 C8 C9 -175.7(4) . . . . ?
S11 S10 C7 C6 -2.7(4) 2_556 . . . ?
S11 S10 C7 C8 173.9(3) 2_556 . . . ?
S11 C12 C13 C14 179.4(4) . . . . ?
S11 C12 C17 C16 179.5(4) . . . . ?
O1 C3 C4 C5 -18.7(6) . . . . ?
O1 C3 C4 C9 161.5(4) . . . . ?
O2 C3 C4 C5 162.1(4) . . . . ?
O2 C3 C4 C9 -17.8(6) . . . . ?
C3 C4 C5 C6 -177.7(4) . . . . ?
C3 C4 C9 C8 179.7(4) . . . . ?
C4 C5 C6 C7 -2.5(7) . . . . ?
C4S N3S C2S O1S -0.5(10) . . . . ?
C5 C4 C9 C8 -0.1(7) . . . . ?
C5 C6 C7 S10 177.4(4) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C5S N3S C2S O1S -175.9(6) . . . . ?
C6 C7 C8 C9 1.0(7) . . . . ?
C7 C8 C9 C4 -1.4(7) . . . . ?
C9 C4 C5 C6 2.1(7) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
C13 C12 C17 C16 0.2(7) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C13 C14 C15 C18 -178.0(5) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C14 C15 C18 O19 14.5(7) . . . . ?
C14 C15 C18 O20 -165.9(5) . . . . ?
C15 C16 C17 C12 0.6(8) . . . . ?
C16 C15 C18 O19 -162.6(4) . . . . ?
C16 C15 C18 O20 16.9(7) . . . . ?
C17 C12 C13 C14 -1.4(8) . . . . ?
C18 C15 C16 C17 176.9(4) . . . . ?
C14S N13S C12S O11S -36.5 . . . . ?
C15S N13S C12S O11S -171.7 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.543(5)
2 0.457(5)
