#------------------------------------------------------------------------------
#$Date: 2024-06-13 04:31:02 +0300 (Thu, 13 Jun 2024) $
#$Revision: 292342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248853.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_7248853
loop_
_publ_author_name
'Blundell, Toby J.'
'Ogar, Joseph O.'
'Brannan, Michael J.'
'Rusbridge, Elizabeth K.'
'Wallis, John D.'
'Akutsu, Hiroki'
'Nakazawa, Yasuhiro'
'Imajo, Shusaku'
'Martin, Lee'
_publ_section_title
;
 BEDT-TTF radical-cation salts with tris(oxalato)chromate and guest
 additives.
;
_journal_issue                   26
_journal_name_full               'RSC advances'
_journal_page_first              18444
_journal_page_last               18452
_journal_paper_doi               10.1039/d4ra03425b
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C6 Cr O12, 4(C10 H8 S8), H3 O [+ solvent]'
_chemical_formula_sum            'C53 H39 Cr O15 S32'
_chemical_formula_weight         1993.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-03-07 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.995(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3201(11)
_cell_length_b                   19.970(3)
_cell_length_c                   35.467(4)
_cell_measurement_reflns_used    16058
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.04
_cell_volume                     7299.5(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.1284
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31619
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.119
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4052.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.330
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2843
_refine_ls_R_factor_gt           0.2301
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5352
_refine_ls_wR_factor_ref         0.5535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5141
_reflns_number_total             8283
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4ra03425b1.cif
_cod_data_source_block           M191031B
_cod_original_cell_volume        7299.5(15)
_cod_database_code               7248853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cr1 Cr 0.500000 0.0804(2) 0.250000 0.0874(16) Uani 1 2 d S T P . .
S1 S 0.1738(4) -0.0177(2) 0.12055(17) 0.0771(17) Uani 1 1 d . . . . .
S2 S -0.1063(4) 0.0693(3) 0.09068(19) 0.0860(18) Uani 1 1 d . . . . .
S3 S 0.2589(3) 0.0125(2) 0.04383(16) 0.0639(14) Uani 1 1 d . . . . .
S4 S 0.0246(3) 0.08688(19) 0.02006(15) 0.0611(13) Uani 1 1 d . . . . .
S5 S 0.3820(4) 0.04311(19) -0.03657(16) 0.0624(13) Uani 1 1 d . . . . .
S6 S 0.1445(4) 0.1168(2) -0.06046(15) 0.0640(14) Uani 1 1 d . . . . .
S7 S 0.5186(4) 0.0707(2) -0.10563(18) 0.0738(16) Uani 1 1 d . . . . .
S8 S 0.2465(5) 0.1565(3) -0.13430(19) 0.0867(17) Uani 1 1 d . . . . .
S9 S 0.5866(4) 0.1121(2) 0.10837(18) 0.0756(16) Uani 1 1 d . . . . .
S10 S 0.2979(4) 0.1946(2) 0.07981(17) 0.0715(15) Uani 1 1 d . . . . .
S11 S 0.6645(3) 0.14312(18) 0.03111(15) 0.0585(13) Uani 1 1 d . . . . .
S12 S 0.4236(4) 0.2138(2) 0.00794(15) 0.0620(13) Uani 1 1 d . . . . .
S13 S 0.7816(4) 0.17446(19) -0.04997(16) 0.0619(13) Uani 1 1 d . . . . .
S14 S 0.5398(3) 0.2461(2) -0.07343(15) 0.0608(13) Uani 1 1 d . . . . .
S15 S 0.9044(4) 0.1934(2) -0.12189(19) 0.0785(16) Uani 1 1 d . . . . .
S16 S 0.6146(6) 0.2728(3) -0.15070(18) 0.0886(17) Uani 1 1 d . . . . .
O1 O 0.3432(11) 0.0748(6) 0.2794(4) 0.082(4) Uani 1 1 d . . . . .
O2 O 0.4051(12) 0.0119(6) 0.2184(4) 0.078(4) Uani 1 1 d . . . . .
O3 O 0.1802(15) 0.0048(6) 0.2850(5) 0.099(5) Uani 1 1 d . . . . .
O4 O 0.2378(12) -0.0485(8) 0.2164(5) 0.094(5) Uani 1 1 d . . . . .
O5 O 0.4302(16) 0.1555(8) 0.2203(5) 0.106(5) Uani 1 1 d . . . . .
O6 O 0.4209(18) 0.2681(9) 0.2182(7) 0.149(8) Uani 1 1 d . . . . .
O7 O 0.000000 -0.0980(10) 0.250000 0.144(11) Uani 1 2 d S T P . .
H7A H 0.000000 -0.052036 0.250000 0.173 Uiso 1 2 d R U P . .
H7B H -0.061140 -0.119146 0.240190 0.173 Uiso 1 1 d R U . . .
C1 C 0.0312(16) -0.0106(10) 0.1435(7) 0.086(7) Uani 1 1 d . . . . .
H1A H -0.024863 -0.046879 0.134628 0.103 Uiso 1 1 calc R U . . .
H1B H 0.052087 -0.018793 0.170122 0.103 Uiso 1 1 calc R U . . .
C2 C -0.041(4) 0.0474(12) 0.1411(8) 0.143(12) Uani 1 1 d . . . . .
H2A H 0.011661 0.084258 0.150874 0.171 Uiso 1 1 calc R U . . .
H2B H -0.114279 0.042861 0.157115 0.171 Uiso 1 1 calc R U . . .
C3 C 0.1413(16) 0.0160(9) 0.0747(6) 0.076(6) Uani 1 1 d . . . . .
C4 C 0.0372(15) 0.0521(7) 0.0662(6) 0.068(6) Uani 1 1 d . . . . .
C5 C 0.1817(11) 0.0596(6) 0.0088(6) 0.049(4) Uani 1 1 d . . . . .
C6 C 0.2244(13) 0.0694(7) -0.0234(6) 0.054(4) Uani 1 1 d . . . . .
C7 C 0.3820(11) 0.0838(7) -0.0800(6) 0.061(5) Uani 1 1 d . . . . .
C8 C 0.2695(15) 0.1155(6) -0.0908(5) 0.056(5) Uani 1 1 d . . . . .
C9 C 0.452(6) 0.0787(17) -0.1549(10) 0.22(3) Uani 1 1 d . . . . .
H9A H 0.514938 0.102408 -0.169221 0.268 Uiso 1 1 calc R U . . .
H9B H 0.442846 0.034125 -0.165499 0.268 Uiso 1 1 calc R U . . .
C10 C 0.360(3) 0.104(2) -0.1591(13) 0.20(2) Uani 1 1 d . . . . .
H10A H 0.303959 0.067735 -0.168168 0.242 Uiso 1 1 calc R U . . .
H10B H 0.374007 0.130707 -0.181346 0.242 Uiso 1 1 calc R U . . .
C11 C 0.4358(17) 0.1077(9) 0.1278(6) 0.074(6) Uani 1 1 d . . . . .
H11A H 0.389227 0.070082 0.116227 0.089 Uiso 1 1 calc R U . . .
H11B H 0.449627 0.097644 0.154421 0.089 Uiso 1 1 calc R U . . .
C12 C 0.3505(17) 0.1676(9) 0.1241(7) 0.089(7) Uani 1 1 d . . . . .
H12A H 0.396191 0.204553 0.136554 0.107 Uiso 1 1 calc R U . . .
H12B H 0.274224 0.158750 0.138148 0.107 Uiso 1 1 calc R U . . .
C13 C 0.5464(11) 0.1469(6) 0.0653(5) 0.042(4) Uani 1 1 d . . . . .
C14 C 0.4316(10) 0.1801(7) 0.0547(6) 0.066(6) Uani 1 1 d . . . . .
C15 C 0.5783(14) 0.1864(6) -0.0050(5) 0.051(4) Uani 1 1 d . . . . .
C16 C 0.6271(12) 0.2005(6) -0.0374(5) 0.044(4) Uani 1 1 d . . . . .
C17 C 0.7733(12) 0.2071(7) -0.0943(5) 0.052(4) Uani 1 1 d . . . . .
C18 C 0.6590(17) 0.2428(7) -0.1071(6) 0.064(5) Uani 1 1 d . . . . .
C19 C 0.834(2) 0.1986(13) -0.1680(7) 0.116(10) Uani 1 1 d . . . . .
H19A H 0.902106 0.196146 -0.185797 0.139 Uiso 1 1 calc R U . . .
H19B H 0.777531 0.160203 -0.172541 0.139 Uiso 1 1 calc R U . . .
C20 C 0.7514(18) 0.2656(11) -0.1762(7) 0.088(7) Uani 1 1 d . . . . .
H20A H 0.725578 0.267167 -0.202871 0.106 Uiso 1 1 calc R U . . .
H20B H 0.806891 0.303888 -0.170625 0.106 Uiso 1 1 calc R U . . .
C21 C 0.261(3) 0.0238(9) 0.2678(8) 0.107(10) Uani 1 1 d . . . . .
C22 C 0.297(2) -0.0069(11) 0.2312(8) 0.096(8) Uani 1 1 d . . . . .
C23 C 0.459(3) 0.2166(9) 0.2321(7) 0.106(10) Uani 1 1 d . . . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(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
O5 Cr1 O5 79.3(10) 2_655 . ?
O5 Cr1 O1 92.2(6) 2_655 2_655 ?
O5 Cr1 O1 92.8(6) . 2_655 ?
O5 Cr1 O1 92.8(6) 2_655 . ?
O5 Cr1 O1 92.2(6) . . ?
O1 Cr1 O1 173.5(8) 2_655 . ?
O5 Cr1 O2 93.9(6) 2_655 2_655 ?
O5 Cr1 O2 171.5(6) . 2_655 ?
O1 Cr1 O2 82.3(6) 2_655 2_655 ?
O1 Cr1 O2 93.2(6) . 2_655 ?
O5 Cr1 O2 171.5(6) 2_655 . ?
O5 Cr1 O2 93.9(6) . . ?
O1 Cr1 O2 93.2(6) 2_655 . ?
O1 Cr1 O2 82.3(6) . . ?
O2 Cr1 O2 93.3(7) 2_655 . ?
C1 S1 C3 106.1(8) . . ?
C4 S2 C2 98.7(12) . . ?
C3 S3 C5 97.2(8) . . ?
C5 S4 C4 93.6(8) . . ?
C7 S5 C6 97.7(7) . . ?
C8 S6 C6 96.8(7) . . ?
C7 S7 C9 102.1(16) . . ?
C8 S8 C10 95.4(18) . . ?
C13 S9 C11 101.2(7) . . ?
C14 S10 C12 101.4(8) . . ?
C15 S11 C13 98.0(7) . . ?
C15 S12 C14 97.3(7) . . ?
C17 S13 C16 96.8(7) . . ?
C18 S14 C16 97.1(8) . . ?
C17 S15 C19 102.6(9) . . ?
C18 S16 C20 105.0(9) . . ?
C21 O1 Cr1 113.2(12) . . ?
C22 O2 Cr1 114.3(17) . . ?
C23 O5 Cr1 118.1(16) . . ?
H7A O7 H7B 120.9 . . ?
H7A O7 H7B 120.9 . 2 ?
H7B O7 H7B 118.2 . 2 ?
C2 C1 S1 121(2) . . ?
C2 C1 H1A 107.1 . . ?
S1 C1 H1A 107.1 . . ?
C2 C1 H1B 107.1 . . ?
S1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
C1 C2 S2 114(2) . . ?
C1 C2 H2A 108.7 . . ?
S2 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
S2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 S3 118.8(17) . . ?
C4 C3 S1 122.1(18) . . ?
S3 C3 S1 118.3(10) . . ?
C3 C4 S4 116.5(17) . . ?
C3 C4 S2 132.8(18) . . ?
S4 C4 S2 110.5(8) . . ?
C6 C5 S3 124.7(12) . . ?
C6 C5 S4 121.5(13) . . ?
S3 C5 S4 113.5(10) . . ?
C5 C6 S6 125.4(12) . . ?
C5 C6 S5 123.7(13) . . ?
S6 C6 S5 110.8(11) . . ?
C8 C7 S7 128.8(16) . . ?
C8 C7 S5 115.3(13) . . ?
S7 C7 S5 115.5(8) . . ?
C7 C8 S6 119.1(14) . . ?
C7 C8 S8 122.8(15) . . ?
S6 C8 S8 118.1(8) . . ?
C10 C9 S7 117(4) . . ?
C10 C9 H9A 108.1 . . ?
S7 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
S7 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 S8 141(5) . . ?
C9 C10 H10A 101.7 . . ?
S8 C10 H10A 101.7 . . ?
C9 C10 H10B 101.7 . . ?
S8 C10 H10B 101.7 . . ?
H10A C10 H10B 104.7 . . ?
C12 C11 S9 117.6(13) . . ?
C12 C11 H11A 107.9 . . ?
S9 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
S9 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C11 C12 S10 119.3(17) . . ?
C11 C12 H12A 107.5 . . ?
S10 C12 H12A 107.5 . . ?
C11 C12 H12B 107.5 . . ?
S10 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
C14 C13 S9 126.7(13) . . ?
C14 C13 S11 116.4(13) . . ?
S9 C13 S11 116.9(7) . . ?
C13 C14 S10 129.9(15) . . ?
C13 C14 S12 115.2(13) . . ?
S10 C14 S12 114.9(8) . . ?
C16 C15 S11 123.0(11) . . ?
C16 C15 S12 123.7(11) . . ?
S11 C15 S12 113.1(11) . . ?
C15 C16 S13 123.7(11) . . ?
C15 C16 S14 122.6(10) . . ?
S13 C16 S14 113.7(9) . . ?
C18 C17 S13 119.0(13) . . ?
C18 C17 S15 123.6(14) . . ?
S13 C17 S15 117.3(7) . . ?
C17 C18 S16 130.1(15) . . ?
C17 C18 S14 113.3(14) . . ?
S16 C18 S14 116.1(10) . . ?
C20 C19 S15 114.0(16) . . ?
C20 C19 H19A 108.8 . . ?
S15 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
S15 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S16 114.7(15) . . ?
C19 C20 H20A 108.6 . . ?
S16 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S16 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O3 C21 O1 124(3) . . ?
O3 C21 C22 124(3) . . ?
O1 C21 C22 112.8(19) . . ?
O4 C22 O2 120(3) . . ?
O4 C22 C21 123(3) . . ?
O2 C22 C21 116(2) . . ?
O6 C23 O5 127(3) . . ?
O6 C23 C23 120.8(17) . 2_655 ?
O5 C23 C23 112.2(14) . 2_655 ?
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
Cr1 O5 1.948(15) 2_655 ?
Cr1 O5 1.948(15) . ?
Cr1 O1 1.972(12) 2_655 ?
Cr1 O1 1.972(12) . ?
Cr1 O2 1.994(13) 2_655 ?
Cr1 O2 1.994(13) . ?
S1 C1 1.72(2) . ?
S1 C3 1.77(2) . ?
S2 C4 1.789(19) . ?
S2 C2 1.93(3) . ?
S3 C3 1.68(2) . ?
S3 C5 1.721(16) . ?
S4 C5 1.776(14) . ?
S4 C4 1.78(2) . ?
S5 C7 1.74(2) . ?
S5 C6 1.794(16) . ?
S6 C8 1.723(19) . ?
S6 C6 1.785(17) . ?
S7 C7 1.737(15) . ?
S7 C9 1.85(5) . ?
S8 C8 1.751(18) . ?
S8 C10 1.83(3) . ?
S9 C13 1.710(17) . ?
S9 C11 1.736(18) . ?
S10 C14 1.705(16) . ?
S10 C12 1.72(2) . ?
S11 C15 1.750(15) . ?
S11 C13 1.765(14) . ?
S12 C15 1.771(15) . ?
S12 C14 1.79(2) . ?
S13 C17 1.700(18) . ?
S13 C16 1.758(13) . ?
S14 C18 1.76(2) . ?
S14 C16 1.776(15) . ?
S15 C17 1.732(15) . ?
S15 C19 1.76(3) . ?
S16 C18 1.70(2) . ?
S16 C20 1.72(2) . ?
O1 C21 1.37(3) . ?
O2 C22 1.29(3) . ?
O3 C21 1.13(2) . ?
O4 C22 1.14(3) . ?
O5 C23 1.32(2) . ?
O6 C23 1.20(3) . ?
O7 H7A 0.9182 . ?
O7 H7B 0.8212 . ?
O7 H7B 0.8212 2 ?
C1 C2 1.38(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.32(2) . ?
C5 C6 1.26(3) . ?
C7 C8 1.360(18) . ?
C9 C10 1.08(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.49(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.392(17) . ?
C15 C16 1.31(2) . ?
C17 C18 1.43(2) . ?
C19 C20 1.60(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.50(4) . ?
C23 C23 1.49(5) 2_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A O3 . . . 2.99(2) 0.92(2) 2.458(15) 117.5(3) no
O7 H7A O3 . . 2_555 2.99(2) 0.92(2) 2.458(15) 117.5(3) no
O7 H7B O6 . . 3_445 3.00(3) 0.821(10) 2.388(19) 131.9(12) no
O7 H7B O6 . 2_555 4_545 3.00(3) 0.821(10) 2.388(19) 131.9(12) no
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
C3 S1 C1 C2 -44(2) . . . . ?
S1 C1 C2 S2 62(3) . . . . ?
C5 S3 C3 C4 -3.1(17) . . . . ?
C5 S3 C3 S1 -173.1(11) . . . . ?
C1 S1 C3 C4 14.0(19) . . . . ?
C1 S1 C3 S3 -176.3(11) . . . . ?
S3 C3 C4 S4 6(2) . . . . ?
S1 C3 C4 S4 175.8(9) . . . . ?
S3 C3 C4 S2 -179.5(11) . . . . ?
S1 C3 C4 S2 -10(3) . . . . ?
C5 S4 C4 C3 -5.8(14) . . . . ?
C5 S4 C4 S2 178.7(8) . . . . ?
C2 S2 C4 C3 20(2) . . . . ?
C2 S2 C4 S4 -165.4(10) . . . . ?
C3 S3 C5 C6 -174.6(14) . . . . ?
C3 S3 C5 S4 -1.1(10) . . . . ?
C4 S4 C5 C6 177.2(13) . . . . ?
C4 S4 C5 S3 3.5(9) . . . . ?
S3 C5 C6 S6 178.7(7) . . . . ?
S4 C5 C6 S6 6(2) . . . . ?
S3 C5 C6 S5 -7(2) . . . . ?
S4 C5 C6 S5 -179.9(7) . . . . ?
C8 S6 C6 C5 172.7(14) . . . . ?
C8 S6 C6 S5 -2.3(9) . . . . ?
C7 S5 C6 C5 -171.2(14) . . . . ?
C7 S5 C6 S6 3.8(9) . . . . ?
C9 S7 C7 C8 -22(2) . . . . ?
C9 S7 C7 S5 150.4(15) . . . . ?
C6 S5 C7 C8 -4.5(14) . . . . ?
C6 S5 C7 S7 -177.8(9) . . . . ?
S7 C7 C8 S6 175.9(9) . . . . ?
S5 C7 C8 S6 3.7(17) . . . . ?
S7 C7 C8 S8 -5(2) . . . . ?
S5 C7 C8 S8 -177.3(9) . . . . ?
C6 S6 C8 C7 -0.8(14) . . . . ?
C6 S6 C8 S8 -179.9(9) . . . . ?
C10 S8 C8 C7 27.9(19) . . . . ?
C10 S8 C8 S6 -153.1(15) . . . . ?
C7 S7 C9 C10 19(6) . . . . ?
S7 C9 C10 S8 13(11) . . . . ?
C8 S8 C10 C9 -38(9) . . . . ?
C13 S9 C11 C12 -45.5(19) . . . . ?
S9 C11 C12 S10 63(2) . . . . ?
C14 S10 C12 C11 -37.5(16) . . . . ?
C11 S9 C13 C14 16.9(15) . . . . ?
C11 S9 C13 S11 -165.6(9) . . . . ?
C15 S11 C13 C14 -0.4(12) . . . . ?
C15 S11 C13 S9 -178.1(8) . . . . ?
S9 C13 C14 S10 -2(2) . . . . ?
S11 C13 C14 S10 -179.2(9) . . . . ?
S9 C13 C14 S12 177.4(8) . . . . ?
S11 C13 C14 S12 -0.1(15) . . . . ?
C12 S10 C14 C13 8.1(16) . . . . ?
C12 S10 C14 S12 -171.0(10) . . . . ?
C15 S12 C14 C13 0.6(12) . . . . ?
C15 S12 C14 S10 179.8(9) . . . . ?
C13 S11 C15 C16 176.8(13) . . . . ?
C13 S11 C15 S12 0.8(9) . . . . ?
C14 S12 C15 C16 -176.9(13) . . . . ?
C14 S12 C15 S11 -0.8(9) . . . . ?
S11 C15 C16 S13 3(2) . . . . ?
S12 C15 C16 S13 179.0(8) . . . . ?
S11 C15 C16 S14 -178.6(7) . . . . ?
S12 C15 C16 S14 -3.0(19) . . . . ?
C17 S13 C16 C15 177.6(13) . . . . ?
C17 S13 C16 S14 -0.6(9) . . . . ?
C18 S14 C16 C15 -178.0(13) . . . . ?
C18 S14 C16 S13 0.2(9) . . . . ?
C16 S13 C17 C18 0.9(13) . . . . ?
C16 S13 C17 S15 -177.9(9) . . . . ?
C19 S15 C17 C18 -24.4(16) . . . . ?
C19 S15 C17 S13 154.3(11) . . . . ?
S13 C17 C18 S16 -172.0(10) . . . . ?
S15 C17 C18 S16 7(2) . . . . ?
S13 C17 C18 S14 -0.9(16) . . . . ?
S15 C17 C18 S14 177.8(9) . . . . ?
C20 S16 C18 C17 -11.1(18) . . . . ?
C20 S16 C18 S14 178.0(10) . . . . ?
C16 S14 C18 C17 0.4(12) . . . . ?
C16 S14 C18 S16 172.9(9) . . . . ?
C17 S15 C19 C20 52.6(15) . . . . ?
S15 C19 C20 S16 -65.6(18) . . . . ?
C18 S16 C20 C19 39.1(18) . . . . ?
Cr1 O1 C21 O3 165.0(19) . . . . ?
Cr1 O1 C21 C22 -11(2) . . . . ?
Cr1 O2 C22 O4 -175.9(17) . . . . ?
Cr1 O2 C22 C21 -1(2) . . . . ?
O3 C21 C22 O4 7(4) . . . . ?
O1 C21 C22 O4 -177(2) . . . . ?
O3 C21 C22 O2 -168(2) . . . . ?
O1 C21 C22 O2 8(3) . . . . ?
Cr1 O5 C23 O6 -177(2) . . . . ?
Cr1 O5 C23 C23 -1(3) . . . 2_655 ?
