#------------------------------------------------------------------------------
#$Date: 2020-01-01 09:58:22 +0200 (Wed, 01 Jan 2020) $
#$Revision: 246415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/32/2243231.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_2243231
loop_
_publ_author_name
'Danker, Felix'
'Näther, Christian'
'Bensch, Wolfgang'
_publ_section_title
;
 Synthesis and crystal structure of
 catena-poly[[bis[(2,2';6',2''-terpyridine)manganese(II)]-μ₄-pentathiodiantimonato]
 tetrahydrate] showing a 1D MnSbS network
;
_journal_coeditor_code           LH5938
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              32
_journal_page_last               37
_journal_paper_doi               10.1107/S2056989019016268
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Mn2 Sb2 S5 (C15 H11 N3 )2] , 4H2 O'
_chemical_formula_sum            'C30 H30 Mn2 N6 O4 S5 Sb2'
_chemical_formula_weight         1052.28
_chemical_name_systematic
'catena-Poly[[bis[(2,2';6',2''-terpyridine)manganese(II)]-μ₄-pentathiodiantimonato] tetrahydrate]'
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                104.293(3)
_cell_angle_beta                 101.701(3)
_cell_angle_gamma                112.585(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9227(5)
_cell_length_b                   12.1592(6)
_cell_length_c                   14.9217(7)
_cell_measurement_reflns_used    12925
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.183
_cell_measurement_theta_min      1.493
_cell_volume                     1825.27(17)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
DIAMOND  (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF  (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7084
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.183
_diffrn_reflns_theta_min         1.493
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe & Cie, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.984
_refine_ls_extinction_coef       0.0156(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0540
_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)+(0.1094P)²+7.9201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                5834
_reflns_number_total             7084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh5938sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1825.27(15)
_cod_database_code               2243231
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Sb Sb1 0.37778(6) 0.39853(6) 0.56716(4) 0.0362(2) Uani d 1
Sb Sb2 0.43666(6) 0.42290(5) 0.83131(4) 0.0347(2) Uani d 1
S S1 0.5789(2) 0.3987(2) 0.63453(17) 0.0391(5) Uani d 1
S S2 0.4300(3) 0.6161(2) 0.64977(18) 0.0409(5) Uani d 1
S S3 0.2644(2) 0.3063(2) 0.67019(19) 0.0410(5) Uani d 1
S S4 0.3019(2) 0.4485(2) 0.9261(2) 0.0460(6) Uani d 1
S S5 0.4355(2) 0.2315(2) 0.84793(19) 0.0428(5) Uani d 1
Mn Mn1 0.62903(13) 0.32502(12) 0.48902(10) 0.0347(3) Uani d 1
N N1 0.8453(8) 0.4535(7) 0.5649(6) 0.0404(17) Uani d 1
N N2 0.7276(8) 0.2017(7) 0.4772(6) 0.0368(16) Uani d 1
N N3 0.4774(7) 0.1195(7) 0.4132(6) 0.0364(16) Uani d 1
C C1 0.8982(10) 0.5779(9) 0.6095(7) 0.043(2) Uani d 1
H H1 0.843905 0.618064 0.606305 0.052 Uiso calc 1
C C2 1.0295(11) 0.6544(10) 0.6615(9) 0.053(3) Uani d 1
H H2 1.063976 0.744043 0.692727 0.064 Uiso calc 1
C C3 1.1084(12) 0.5942(11) 0.6657(10) 0.057(3) Uani d 1
H H3 1.198416 0.642938 0.699585 0.068 Uiso calc 1
C C4 1.0541(10) 0.4624(11) 0.6200(9) 0.052(3) Uani d 1
H H4 1.105988 0.419606 0.623773 0.063 Uiso calc 1
C C5 0.9220(10) 0.3942(9) 0.5685(8) 0.041(2) Uani d 1
C C6 0.8559(9) 0.2540(9) 0.5134(8) 0.041(2) Uani d 1
C C7 0.9208(11) 0.1819(10) 0.4992(10) 0.054(3) Uani d 1
H H7 1.012020 0.220266 0.526538 0.065 Uiso calc 1
C C8 0.8517(12) 0.0550(11) 0.4452(9) 0.057(3) Uani d 1
H H8 0.895377 0.005087 0.432484 0.069 Uiso calc 1
C C9 0.7186(11) -0.0023(10) 0.4085(8) 0.049(2) Uani d 1
H H9 0.669897 -0.091173 0.371658 0.059 Uiso calc 1
C C10 0.6575(9) 0.0760(8) 0.4277(7) 0.0361(19) Uani d 1
C C11 0.5173(10) 0.0297(8) 0.3953(6) 0.0357(18) Uani d 1
C C12 0.4295(11) -0.1001(9) 0.3504(7) 0.044(2) Uani d 1
H H12 0.459932 -0.162278 0.340345 0.052 Uiso calc 1
C C13 0.3003(11) -0.1376(9) 0.3211(7) 0.045(2) Uani d 1
H H13 0.240224 -0.225324 0.289009 0.054 Uiso calc 1
C C14 0.2583(11) -0.0453(10) 0.3390(8) 0.050(2) Uani d 1
H H14 0.169008 -0.068183 0.320257 0.060 Uiso calc 1
C C15 0.3504(10) 0.0818(9) 0.3851(7) 0.043(2) Uani d 1
H H15 0.321825 0.145279 0.397316 0.052 Uiso calc 1
Mn Mn2 0.37319(16) 0.67226(14) 1.01113(11) 0.0413(4) Uani d 1
N N21 0.4598(13) 0.7905(9) 0.9250(7) 0.062(3) Uani d 1
N N22 0.2544(11) 0.7693(9) 0.9747(6) 0.054(2) Uani d 1
N N23 0.2195(9) 0.6283(8) 1.0844(6) 0.0436(18) Uani d 1
C C21 0.5691(16) 0.8057(11) 0.9108(9) 0.069(4) Uani d 1
H H21 0.608757 0.757593 0.931466 0.083 Uiso calc 1
C C22 0.630(2) 0.8900(13) 0.8665(10) 0.090(6) Uani d 1
H H22 0.709957 0.900042 0.858841 0.109 Uiso calc 1
C C23 0.573(3) 0.9559(12) 0.8351(10) 0.105(8) Uani d 1
H H23 0.611734 1.012190 0.803711 0.126 Uiso calc 1
C C24 0.460(2) 0.9413(13) 0.8487(9) 0.091(7) Uani d 1
H H24 0.417808 0.986953 0.826740 0.110 Uiso calc 1
C C25 0.4057(19) 0.8587(11) 0.8951(8) 0.074(5) Uani d 1
C C26 0.2881(17) 0.8444(11) 0.9202(8) 0.070(4) Uani d 1
C C27 0.209(3) 0.9006(17) 0.8945(10) 0.113(9) Uani d 1
H H27 0.228365 0.950793 0.854799 0.135 Uiso calc 1
C C28 0.105(3) 0.8844(19) 0.9258(12) 0.109(8) Uani d 1
H H28 0.054054 0.924278 0.908344 0.131 Uiso calc 1
C C29 0.0757(17) 0.8124(17) 0.9811(11) 0.086(5) Uani d 1
H H29 0.003705 0.800505 1.002708 0.103 Uiso calc 1
C C30 0.1548(13) 0.7546(11) 1.0064(9) 0.057(3) Uani d 1
C C31 0.1317(10) 0.6736(11) 1.0656(8) 0.051(3) Uani d 1
C C32 0.0314(12) 0.6440(12) 1.0990(10) 0.064(3) Uani d 1
H H32 -0.028291 0.676671 1.085717 0.076 Uiso calc 1
C C33 0.0169(11) 0.5651(14) 1.1530(10) 0.070(4) Uani d 1
H H33 -0.054269 0.542127 1.176270 0.085 Uiso calc 1
C C34 0.1030(12) 0.5205(12) 1.1730(9) 0.058(3) Uani d 1
H H34 0.094179 0.466582 1.210361 0.069 Uiso calc 1
C C35 0.2051(11) 0.5563(12) 1.1371(8) 0.051(2) Uani d 1
H H35 0.267249 0.526746 1.151685 0.061 Uiso calc 1
O O1 0.7367(10) 0.7040(9) 0.7526(8) 0.087(3) Uani d 1
H H1A 0.747033 0.638528 0.734270 0.131 Uiso d 1
H H1B 0.658273 0.681508 0.726219 0.131 Uiso d 1
O O2 0.9205(14) 0.8717(13) 0.6860(10) 0.102(4) Uani d 1
H H2A 0.848835 0.842934 0.694566 0.153 Uiso d 1
H H2B 0.981845 0.944124 0.720865 0.153 Uiso d 1
O O3 1.1152(14) 1.1177(13) 0.8230(13) 0.124(5) Uani d 1
H H3A 1.150095 1.194473 0.827743 0.186 Uiso d 1
H H3B 1.178715 1.104813 0.842072 0.186 Uiso d 1
O O4 0.8058(16) 0.7512(19) 0.9728(15) 0.146(7) Uani d 1
H H4A 0.787124 0.738460 0.912575 0.219 Uiso d 1
H H4B 0.777494 0.698331 0.999835 0.219 Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 Sb1 S1 . . 100.84(9) y
S2 Sb1 S3 . . 97.77(8) y
S1 Sb1 S3 . . 98.41(8) y
S5 Sb2 S4 . . 99.08(9) y
S5 Sb2 S3 . . 93.00(8) y
S4 Sb2 S3 . . 96.64(9) y
Sb1 S1 Mn1 . . 102.22(9) y
Sb1 S2 Mn1 . 2_666 100.17(10) y
Sb1 S3 Sb2 . . 100.47(9) y
Sb2 S4 Mn2 . . 109.95(10) y
Sb2 S5 Mn2 . 2_667 98.38(10) y
N2 Mn1 N3 . . 71.6(3) y
N2 Mn1 N1 . . 71.9(3) y
N3 Mn1 N1 . . 143.5(3) y
N2 Mn1 S2 . 2_666 118.1(2) y
N3 Mn1 S2 . 2_666 93.7(2) y
N1 Mn1 S2 . 2_666 105.6(2) y
N2 Mn1 S1 . . 122.2(2) y
N3 Mn1 S1 . . 103.9(2) y
N1 Mn1 S1 . . 93.1(2) y
S2 Mn1 S1 2_666 . 119.71(10) y
C1 N1 C5 . . 118.9(9) ?
C1 N1 Mn1 . . 124.3(7) ?
C5 N1 Mn1 . . 116.7(6) ?
C6 N2 C10 . . 120.5(8) ?
C6 N2 Mn1 . . 120.2(6) ?
C10 N2 Mn1 . . 119.2(6) ?
C15 N3 C11 . . 118.1(8) ?
C15 N3 Mn1 . . 124.1(6) ?
C11 N3 Mn1 . . 117.8(6) ?
N1 C1 C2 . . 123.8(10) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 117.6(10) ?
C3 C2 H2 . . 121.2 ?
C1 C2 H2 . . 121.2 ?
C4 C3 C2 . . 119.6(11) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 118.7(11) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
N1 C5 C4 . . 121.5(9) ?
N1 C5 C6 . . 115.7(9) ?
C4 C5 C6 . . 122.9(9) ?
N2 C6 C7 . . 121.7(9) ?
N2 C6 C5 . . 115.1(8) ?
C7 C6 C5 . . 123.2(9) ?
C8 C7 C6 . . 118.7(10) ?
C8 C7 H7 . . 120.7 ?
C6 C7 H7 . . 120.7 ?
C7 C8 C9 . . 120.9(10) ?
C7 C8 H8 . . 119.5 ?
C9 C8 H8 . . 119.5 ?
C8 C9 C10 . . 117.7(9) ?
C8 C9 H9 . . 121.2 ?
C10 C9 H9 . . 121.2 ?
N2 C10 C9 . . 120.4(9) ?
N2 C10 C11 . . 115.1(8) ?
C9 C10 C11 . . 124.4(9) ?
N3 C11 C12 . . 121.3(10) ?
N3 C11 C10 . . 115.9(8) ?
C12 C11 C10 . . 122.8(9) ?
C13 C12 C11 . . 120.2(10) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 118.8(9) ?
C12 C13 H13 . . 120.6 ?
C14 C13 H13 . . 120.6 ?
C13 C14 C15 . . 118.2(10) ?
C13 C14 H14 . . 120.9 ?
C15 C14 H14 . . 120.9 ?
N3 C15 C14 . . 123.4(10) ?
N3 C15 H15 . . 118.3 ?
C14 C15 H15 . . 118.3 ?
N22 Mn2 N21 . . 72.0(4) ?
N22 Mn2 N23 . . 71.3(4) ?
N21 Mn2 N23 . . 143.0(4) ?
N22 Mn2 S5 . 2_667 123.9(3) ?
N21 Mn2 S5 . 2_667 96.5(3) ?
N23 Mn2 S5 . 2_667 100.3(2) ?
N22 Mn2 S4 . . 122.1(3) ?
N21 Mn2 S4 . . 111.3(3) ?
N23 Mn2 S4 . . 91.9(2) ?
S5 Mn2 S4 2_667 . 113.34(10) ?
C21 N21 C25 . . 117.5(12) ?
C21 N21 Mn2 . . 122.8(9) ?
C25 N21 Mn2 . . 119.3(11) ?
C30 N22 C26 . . 121.8(11) ?
C30 N22 Mn2 . . 120.2(8) ?
C26 N22 Mn2 . . 118.0(10) ?
C35 N23 C31 . . 118.4(10) ?
C35 N23 Mn2 . . 124.1(7) ?
C31 N23 Mn2 . . 117.3(7) ?
N21 C21 C22 . . 122.8(16) ?
N21 C21 H21 . . 118.6 ?
C22 C21 H21 . . 118.6 ?
C23 C22 C21 . . 119(2) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C22 C23 C24 . . 119.1(14) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
C23 C24 C25 . . 119.3(17) ?
C23 C24 H24 . . 120.4 ?
C25 C24 H24 . . 120.4 ?
N21 C25 C24 . . 122.3(18) ?
N21 C25 C26 . . 114.6(11) ?
C24 C25 C26 . . 123.1(15) ?
N22 C26 C27 . . 117.3(18) ?
N22 C26 C25 . . 116.1(11) ?
C27 C26 C25 . . 126.6(15) ?
C28 C27 C26 . . 121.2(17) ?
C28 C27 H27 . . 119.4 ?
C26 C27 H27 . . 119.4 ?
C29 C28 C27 . . 120.4(15) ?
C29 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C28 C29 C30 . . 118.4(18) ?
C28 C29 H29 . . 120.8 ?
C30 C29 H29 . . 120.8 ?
N22 C30 C29 . . 120.8(14) ?
N22 C30 C31 . . 115.7(9) ?
C29 C30 C31 . . 123.4(14) ?
C32 C31 N23 . . 121.6(12) ?
C32 C31 C30 . . 123.1(11) ?
N23 C31 C30 . . 115.3(10) ?
C31 C32 C33 . . 118.7(12) ?
C31 C32 H32 . . 120.6 ?
C33 C32 H32 . . 120.6 ?
C34 C33 C32 . . 120.5(12) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C33 C34 C35 . . 117.7(13) ?
C33 C34 H34 . . 121.2 ?
C35 C34 H34 . . 121.2 ?
N23 C35 C34 . . 123.1(12) ?
N23 C35 H35 . . 118.5 ?
C34 C35 H35 . . 118.5 ?
H1A O1 H1B . . 106.5 ?
H2A O2 H2B . . 123.6 ?
H3A O3 H3B . . 102.7 ?
H4A O4 H4B . . 127.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 S2 . 2.391(2) y
Sb1 S1 . 2.404(2) y
Sb1 S3 . 2.445(2) y
Sb2 S5 . 2.396(2) y
Sb2 S4 . 2.402(2) y
Sb2 S3 . 2.467(3) y
S1 Mn1 . 2.419(3) y
S2 Mn1 2_666 2.414(3) y
S4 Mn2 . 2.411(3) y
S5 Mn2 2_667 2.405(3) y
Mn1 N2 . 2.228(7) y
Mn1 N3 . 2.258(7) y
Mn1 N1 . 2.285(8) y
N1 C1 . 1.315(13) ?
N1 C5 . 1.366(13) ?
N2 C6 . 1.336(13) ?
N2 C10 . 1.339(12) ?
N3 C15 . 1.339(13) ?
N3 C11 . 1.341(12) ?
C1 C2 . 1.397(15) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.396(17) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.393(16) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.397(15) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.488(13) ?
C6 C7 . 1.382(14) ?
C7 C8 . 1.360(15) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.383(17) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.415(13) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.469(14) ?
C11 C12 . 1.400(13) ?
C12 C13 . 1.364(16) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.385(16) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.390(14) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
Mn2 N22 . 2.233(9) ?
Mn2 N21 . 2.257(9) ?
Mn2 N23 . 2.278(9) ?
N21 C21 . 1.31(2) ?
N21 C25 . 1.334(18) ?
N22 C30 . 1.331(17) ?
N22 C26 . 1.368(17) ?
N23 C35 . 1.301(14) ?
N23 C31 . 1.371(13) ?
C21 C22 . 1.405(17) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.34(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.36(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.39(2) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.48(2) ?
C26 C27 . 1.40(2) ?
C27 C28 . 1.37(3) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.34(3) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.422(17) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.465(18) ?
C31 C32 . 1.344(18) ?
C32 C33 . 1.38(2) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.35(2) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.390(16) ?
C34 H34 . 0.9500 ?
C35 H35 . 0.9500 ?
O1 H1A . 0.8400 ?
O1 H1B . 0.8401 ?
O2 H2A . 0.8400 ?
O2 H2B . 0.8400 ?
O3 H3A . 0.8400 ?
O3 H3B . 0.8400 ?
O4 H4A . 0.8399 ?
O4 H4B . 0.8401 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A S1 . 0.84 2.63 3.239(10) 130.9 yes
O1 H1B S2 . 0.84 2.44 3.283(11) 179.9 yes
O2 H2A O1 . 0.84 2.20 2.897(19) 140.2 yes
O2 H2B O3 . 0.84 2.04 2.87(2) 170.1 yes
O3 H3A S4 1_665 0.84 2.71 3.490(14) 154.4 yes
O3 H3B S5 1_665 0.84 2.82 3.427(14) 130.6 yes
O4 H4A O1 . 0.84 2.23 3.07(2) 179.8 yes
O4 H4B S4 2_667 0.84 2.33 3.165(17) 179.7 yes
C4 H4 S3 1_655 0.95 2.81 3.747(12) 169.9 yes
C7 H7 S3 1_655 0.95 2.93 3.831(12) 158.1 yes
C9 H9 S3 2_656 0.95 2.97 3.690(10) 133.7 yes
C9 H9 S5 2_656 0.95 3.02 3.706(11) 129.8 yes
C12 H12 S1 2_656 0.95 2.86 3.657(10) 141.8 yes
C21 H21 O4 . 0.95 2.34 3.15(2) 143.1 yes
C24 H24 S5 1_565 0.95 2.83 3.652(15) 145.3 yes
C29 H29 O4 1_455 0.95 2.12 2.98(3) 150.4 yes
C32 H32 S4 2_567 0.95 2.97 3.599(13) 125.1 yes

_cod_database_fobs_code 2243231
