#------------------------------------------------------------------------------
#$Date: 2017-07-14 05:11:16 +0300 (Fri, 14 Jul 2017) $
#$Revision: 198706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/35/7043590.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_7043590
loop_
_publ_author_name
'Martin, Lee'
'Morritt, Alexander L.'
'Lopez, Jordan R.'
'Nakazawa, Yasuhiro'
'Akutsu, Hiroki'
'Imajo, Shusaku'
'Ihara, Yoshihiko'
'Zhang, Bin'
'Zhang, Yan'
'Guo, Yanjun'
_publ_section_title
;
 Molecular conductors from bis(ethylenedithio)tetrathiafulvalene with
 tris(oxalato)rhodate
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00881C
_journal_year                    2017
_chemical_formula_moiety         'C53 H41 N2 O12 Rh1 S32'
_chemical_formula_sum            'C53 H41 N2 O12 Rh S32'
_chemical_formula_weight         2026.93
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-03-09 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.43833(16)
_cell_length_b                   19.6739(3)
_cell_length_c                   35.9215(6)
_cell_measurement_reflns_used    19469
_cell_measurement_temperature    292
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     7376.9(2)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      292
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            60469
_diffrn_reflns_theta_full        25.120
_diffrn_reflns_theta_max         28.225
_diffrn_reflns_theta_min         2.901
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0478
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0021881
_refine_ls_shift/su_mean         0.0002867
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +48.89P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1280
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1280
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                6297
_reflns_number_total             8368
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0596
_oxford_refine_ls_scale          0.924(3)
_oxford_reflns_number_all        6481
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt00881c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        7376.92(13)
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C53 H41 N2 O12 Rh1 S32'
_cod_database_code               7043590
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x,-y,z+1/2
4 -x,y,-z+1/2
5 -x+1/2,-y+1/2,z+1/2
6 x+1/2,y+1/2,-z+1/2
7 x+1/2,-y+1/2,-z
8 -x+1/2,y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Rh1 Rh 0.5000 0.70043(3) 0.7500 0.0320 1.0000 Uani S T
O5 O 0.5775(4) 0.77638(18) 0.78056(9) 0.0377 1.0000 Uani . .
C23 C 0.6832(5) 0.7961(3) 0.76621(15) 0.0391 1.0000 Uani . .
O6 O 0.7427(5) 0.8457(2) 0.77693(13) 0.0676 1.0000 Uani . .
C22 C 0.7388(5) 0.7530(3) 0.73399(14) 0.0378 1.0000 Uani . .
O3 O 0.6691(4) 0.70416(19) 0.72249(10) 0.0400 1.0000 Uani . .
O4 O 0.8445(4) 0.7661(2) 0.72177(13) 0.0615 1.0000 Uani . .
O2 O 0.4313(4) 0.62379(18) 0.71846(10) 0.0416 1.0000 Uani . .
C21 C 0.4609(6) 0.5652(3) 0.73124(15) 0.0422 1.0000 Uani . .
O1 O 0.4333(6) 0.5118(2) 0.71642(14) 0.0761 1.0000 Uani . .
S12 S 0.02747(14) 0.57382(7) 0.55868(4) 0.0373 1.0000 Uani . .
C14 C 0.0895(5) 0.5170(3) 0.59141(14) 0.0348 1.0000 Uani . .
S10 S 0.03506(15) 0.52205(8) 0.63735(4) 0.0457 1.0000 Uani . .
C12 C 0.1841(8) 0.5020(4) 0.6597(2) 0.0727 1.0000 Uani . .
C11 C 0.2313(9) 0.4322(5) 0.6515(2) 0.0923 1.0000 Uani . .
S9 S 0.26559(17) 0.41292(8) 0.60386(5) 0.0598 1.0000 Uani . .
C13 C 0.1822(5) 0.4746(3) 0.57932(15) 0.0377 1.0000 Uani . .
S11 S 0.22672(14) 0.48124(7) 0.53289(4) 0.0418 1.0000 Uani . .
C15 C 0.1209(5) 0.5461(3) 0.52244(14) 0.0354 1.0000 Uani . .
C16 C 0.1169(5) 0.5746(3) 0.48707(14) 0.0334 1.0000 Uani . .
S13 S 0.21621(13) 0.54525(7) 0.45240(4) 0.0389 1.0000 Uani . .
C17 C 0.1657(5) 0.6025(3) 0.41879(14) 0.0363 1.0000 Uani . .
S15 S 0.24547(16) 0.59710(8) 0.37635(4) 0.0504 1.0000 Uani . .
C19 C 0.1498(7) 0.6504(4) 0.34715(19) 0.0657 1.0000 Uani . .
C20 C 0.1090(8) 0.7146(4) 0.3636(2) 0.0696 1.0000 Uani . .
S16 S -0.00269(17) 0.70912(9) 0.40230(5) 0.0577 1.0000 Uani . .
C18 C 0.0719(5) 0.6462(3) 0.42890(16) 0.0411 1.0000 Uani . .
S14 S 0.01734(14) 0.64038(7) 0.47476(4) 0.0422 1.0000 Uani . .
S7 S 0.75325(15) 0.82151(8) 0.38225(4) 0.0474 1.0000 Uani . .
C7 C 0.6620(5) 0.7667(3) 0.41030(15) 0.0377 1.0000 Uani . .
S5 S 0.71094(15) 0.76538(8) 0.45694(4) 0.0462 1.0000 Uani . .
C6 C 0.6010(5) 0.7025(3) 0.46991(15) 0.0404 1.0000 Uani . .
S6 S 0.48307(14) 0.68444(8) 0.43680(4) 0.0445 1.0000 Uani . .
C8 C 0.5606(5) 0.7293(3) 0.40056(14) 0.0354 1.0000 Uani . .
S8 S 0.48943(16) 0.71893(8) 0.35687(4) 0.0498 1.0000 Uani . .
C10 C 0.5635(8) 0.7877(4) 0.33227(18) 0.0663 1.0000 Uani . .
C9 C 0.7033(8) 0.7947(4) 0.33717(18) 0.0703 1.0000 Uani . .
C5 C 0.6061(5) 0.6737(3) 0.50390(15) 0.0398 1.0000 Uani . .
S4 S 0.49288(14) 0.61435(9) 0.52009(4) 0.0483 1.0000 Uani . .
C4 C 0.5802(5) 0.5938(3) 0.56045(14) 0.0376 1.0000 Uani . .
S2 S 0.51905(16) 0.53186(9) 0.58984(5) 0.0563 1.0000 Uani . .
C2 C 0.5462(8) 0.5781(5) 0.63339(19) 0.0814 1.0000 Uani . .
C1 C 0.6793(8) 0.5921(4) 0.64323(18) 0.0688 1.0000 Uani . .
S1 S 0.77956(16) 0.62639(10) 0.60757(4) 0.0585 1.0000 Uani . .
C3 C 0.6834(5) 0.6314(3) 0.56818(14) 0.0364 1.0000 Uani . .
S3 S 0.72324(15) 0.69676(8) 0.53672(4) 0.0458 1.0000 Uani . .
N2 N 0.0000 0.8807(4) 0.7500 0.0540 1.0000 Uani DS T
C27 C 0.8979(10) 0.5717(5) 0.7363(2) 0.0871 1.0000 Uani . .
C25 C 0.8968(7) 0.5020(4) 0.73592(18) 0.0638 1.0000 Uani . .
C26 C 1.000000(7) 0.4663(5) 0.750000(7) 0.0608 1.0000 Uani S T
C28 C 1.000000(6) 0.6041(7) 0.750000(6) 0.1094 1.0000 Uani S T
H12a H 0.1713 0.5062 0.6864 0.0870 1.0000 Uiso R .
H12b H 0.2489 0.5340 0.6512 0.0872 1.0000 Uiso R .
H11a H 0.3098 0.4261 0.6652 0.1109 1.0000 Uiso R .
H11b H 0.1676 0.4001 0.6601 0.1111 1.0000 Uiso R .
H19a H 0.1997 0.6598 0.3249 0.0790 1.0000 Uiso R .
H19b H 0.0728 0.6252 0.3407 0.0790 1.0000 Uiso R .
H20a H 0.1854 0.7383 0.3720 0.0820 1.0000 Uiso R .
H20b H 0.0656 0.7411 0.3448 0.0819 1.0000 Uiso R .
H10a H 0.5480 0.7793 0.3061 0.0792 1.0000 Uiso R .
H10b H 0.5230 0.8301 0.3398 0.0791 1.0000 Uiso R .
H9a H 0.7417 0.7508 0.3324 0.0853 1.0000 Uiso R .
H9b H 0.7344 0.8277 0.3197 0.0849 1.0000 Uiso R .
H2c H 0.007(6) 0.9069(8) 0.7298(4) 0.0772 1.0000 Uiso D .
H2d H -0.0691(14) 0.8544(8) 0.7479(16) 0.0770 1.0000 Uiso D .
H2a H 0.5104 0.5503 0.6528 0.0980 1.0000 Uiso R .
H2b H 0.5011 0.6213 0.6318 0.0979 1.0000 Uiso R .
H1a H 0.7170 0.5484 0.6503 0.0820 1.0000 Uiso R .
H1b H 0.6807 0.6230 0.6642 0.0821 1.0000 Uiso R .
C24 C 0.7973(12) 0.4761(6) 0.7201(3) 0.0443 0.5000 Uani . .
N1 N 0.7097(12) 0.4533(7) 0.7055(3) 0.0664 0.5000 Uani . .
H27 H 0.8267 0.5962 0.7268 0.1064 1.0000 Uiso R .
H28 H 1.0000 0.6524 0.7500 0.1239 1.0000 Uiso RS .
H26 H 1.0000 0.4180 0.7500 0.0749 1.0000 Uiso RS .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 4_656 Rh1 O5 . 84.8(2) yes
O5 . Rh1 O3 . 83.65(14) yes
O5 4_656 Rh1 O3 . 93.26(15) yes
O5 4_656 Rh1 O2 4_656 177.19(15) yes
O5 . Rh1 O2 . 177.19(15) yes
O5 4_656 Rh1 O2 . 96.03(15) yes
O3 4_656 Rh1 O5 4_656 83.65(14) yes
O3 4_656 Rh1 O5 . 93.26(15) yes
O3 4_656 Rh1 O3 . 175.8(2) yes
O3 4_656 Rh1 O2 . 89.50(15) yes
O3 4_656 Rh1 O2 4_656 93.61(15) yes
O3 . Rh1 O2 . 93.61(15) yes
O2 4_656 Rh1 O5 . 96.03(15) yes
O2 4_656 Rh1 O3 . 89.51(15) yes
O2 4_656 Rh1 O2 . 83.3(2) yes
Rh1 . O5 C23 . 110.5(3) yes
O5 . C23 O6 . 123.7(5) yes
O5 . C23 C22 . 117.3(5) yes
O6 . C23 C22 . 118.9(5) yes
C23 . C22 O3 . 116.2(5) yes
C23 . C22 O4 . 119.6(5) yes
O3 . C22 O4 . 124.2(5) yes
C22 . O3 Rh1 . 111.5(3) yes
Rh1 . O2 C21 . 112.7(3) yes
O2 . C21 O1 . 124.4(5) yes
C21 4_656 C21 O2 . 115.6(3) yes
C21 4_656 C21 O1 . 119.9(3) yes
C14 . S12 C15 . 95.5(3) yes
S12 . C14 S10 . 118.6(3) yes
S12 . C14 C13 . 116.4(4) yes
S10 . C14 C13 . 124.9(4) yes
C14 . S10 C12 . 97.4(3) yes
S10 . C12 C11 . 113.6(6) yes
S10 . C12 H12a . 107.7 no
S10 . C12 H12b . 108.6 no
C11 . C12 H12a . 108.6 no
C11 . C12 H12b . 107.8 no
H12a . C12 H12b . 110.5 no
C12 . C11 S9 . 116.8(5) yes
C12 . C11 H11a . 107.1 no
C12 . C11 H11b . 108.2 no
S9 . C11 H11a . 107.0 no
S9 . C11 H11b . 107.7 no
H11a . C11 H11b . 109.8 no
C11 . S9 C13 . 103.7(3) yes
C14 . C13 S11 . 117.0(4) yes
S9 . C13 C14 . 129.0(4) yes
S9 . C13 S11 . 114.0(3) yes
C13 . S11 C15 . 95.3(3) yes
S12 . C15 C16 . 123.3(4) yes
S11 . C15 S12 . 115.7(3) yes
S11 . C15 C16 . 121.0(4) yes
C15 . C16 S13 . 120.6(4) yes
C15 . C16 S14 . 123.9(4) yes
S13 . C16 S14 . 115.5(3) yes
C16 . S13 C17 . 95.9(3) yes
S13 . C17 S15 . 115.1(3) yes
S13 . C17 C18 . 116.5(4) yes
S15 . C17 C18 . 128.4(4) yes
C17 . S15 C19 . 102.2(3) yes
S15 . C19 C20 . 115.7(5) yes
S15 . C19 H19a . 107.1 no
S15 . C19 H19b . 107.7 no
C20 . C19 H19a . 109.0 no
C20 . C19 H19b . 107.3 no
H19a . C19 H19b . 110.1 no
C19 . C20 S16 . 116.5(5) yes
C19 . C20 H20a . 107.6 no
C19 . C20 H20b . 108.7 no
S16 . C20 H20a . 108.5 no
S16 . C20 H20b . 105.5 no
H20a . C20 H20b . 110.0 no
C20 . S16 C18 . 100.1(3) yes
C17 . C18 S14 . 116.6(4) yes
S16 . C18 C17 . 128.7(5) yes
S16 . C18 S14 . 114.7(3) yes
C18 . S14 C16 . 95.5(3) yes
C7 . S7 C9 . 100.4(3) yes
S7 . C7 S5 . 113.6(3) yes
S7 . C7 C8 . 128.1(4) yes
S5 . C7 C8 . 118.2(4) yes
C7 . S5 C6 . 94.3(3) yes
S5 . C6 S6 . 115.1(3) yes
S5 . C6 C5 . 120.9(4) yes
S6 . C6 C5 . 124.0(4) yes
C6 . S6 C8 . 94.4(3) yes
C7 . C8 S8 . 129.5(4) yes
S6 . C8 C7 . 116.4(4) yes
S6 . C8 S8 . 114.1(3) yes
C8 . S8 C10 . 99.9(3) yes
S8 . C10 C9 . 115.9(5) yes
S8 . C10 H10a . 106.0 no
S8 . C10 H10b . 108.8 no
C9 . C10 H10a . 107.3 no
C9 . C10 H10b . 108.5 no
H10a . C10 H10b . 110.2 no
S7 . C9 H9a . 107.6 no
S7 . C9 H9b . 107.0 no
C10 . C9 S7 . 115.2(5) yes
C10 . C9 H9a . 107.9 no
C10 . C9 H9b . 108.7 no
H9a . C9 H9b . 110.4 no
C6 . C5 S4 . 123.5(4) yes
C6 . C5 S3 . 121.8(4) yes
S4 . C5 S3 . 114.6(3) yes
C5 . S4 C4 . 94.4(3) yes
S4 . C4 S2 . 118.2(3) yes
S4 . C4 C3 . 117.5(4) yes
S2 . C4 C3 . 124.0(4) yes
C4 . S2 C2 . 96.6(3) yes
S2 . C2 C1 . 116.6(5) yes
S2 . C2 H2a . 106.1 no
S2 . C2 H2b . 108.0 no
C1 . C2 H2a . 107.5 no
C1 . C2 H2b . 108.0 no
H2a . C2 H2b . 110.5 no
C2 . C1 S1 . 117.1(5) yes
C2 . C1 H1a . 106.3 no
C2 . C1 H1b . 108.7 no
S1 . C1 H1a . 106.4 no
S1 . C1 H1b . 108.1 no
H1a . C1 H1b . 110.3 no
C1 . S1 C3 . 105.5(3) yes
C4 . C3 S3 . 117.5(4) yes
S1 . C3 C4 . 127.2(4) yes
S1 . C3 S3 . 115.3(3) yes
C3 . S3 C5 . 94.4(3) yes
H2c 4_556 N2 H2c . 109.5(18) no
H2c . N2 H2d . 109.6(11) no
H2c 4_556 N2 H2d 4_556 109.6(11) no
H2c 4_556 N2 H2d . 109.5(11) no
H2d 4_556 N2 H2c . 109.5(11) no
H2d 4_556 N2 H2d . 109.0(18) no
C25 . C27 C28 . 119.2(10) yes
C25 . C27 H27 . 120.0 no
C28 . C27 H27 . 120.8 no
C27 . C25 C26 . 119.9(8) yes
C27 . C25 C24 . 113.9(9) yes
C26 . C25 C24 . 126.1(9) yes
C25 4_756 C26 C25 . 118.9(10) yes
C25 4_756 C26 H26 . 120.5 no
C25 . C26 H26 . 120.5 no
C27 . C28 C27 4_756 122.9(13) yes
C27 4_756 C28 H28 . 118.6 no
C27 . C28 H28 . 118.6 no
C25 . C24 N1 . 178.8(12) yes
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
Rh1 O5 . 2.023(4) yes
Rh1 O5 4_656 2.023(4) yes
Rh1 O3 4_656 2.024(4) yes
Rh1 O3 . 2.024(4) yes
Rh1 O2 . 2.018(4) yes
Rh1 O2 4_656 2.018(4) yes
O5 C23 . 1.278(6) yes
C23 O6 . 1.220(7) yes
C23 C22 . 1.548(7) yes
C22 O3 . 1.274(6) yes
C22 O4 . 1.216(7) yes
O2 C21 . 1.278(6) yes
C21 C21 4_656 1.575(11) yes
C21 O1 . 1.213(7) yes
S12 C14 . 1.747(5) yes
S12 C15 . 1.716(5) yes
C14 S10 . 1.748(5) yes
C14 C13 . 1.349(7) yes
S10 C12 . 1.795(7) yes
C12 C11 . 1.488(11) yes
C12 H12a . 0.973 no
C12 H12b . 0.974 no
C11 S9 . 1.789(8) yes
C11 H11a . 0.964 no
C11 H11b . 0.967 no
S9 C13 . 1.734(5) yes
C13 S11 . 1.736(5) yes
S11 C15 . 1.729(5) yes
C15 C16 . 1.389(7) yes
C16 S13 . 1.720(5) yes
C16 S14 . 1.718(5) yes
S13 C17 . 1.734(5) yes
C17 S15 . 1.740(5) yes
C17 C18 . 1.353(8) yes
S15 C19 . 1.788(7) yes
C19 C20 . 1.459(10) yes
C19 H19a . 0.970 no
C19 H19b . 0.972 no
C20 S16 . 1.817(8) yes
C20 H20a . 0.972 no
C20 H20b . 0.967 no
S16 C18 . 1.747(6) yes
C18 S14 . 1.747(6) yes
S7 C7 . 1.756(5) yes
S7 C9 . 1.782(7) yes
C7 S5 . 1.752(5) yes
C7 C8 . 1.336(8) yes
S5 C6 . 1.751(6) yes
C6 S6 . 1.748(6) yes
C6 C5 . 1.347(8) yes
S6 C8 . 1.769(5) yes
C8 S8 . 1.748(5) yes
S8 C10 . 1.792(7) yes
C10 C9 . 1.476(10) yes
C10 H10a . 0.967 no
C10 H10b . 0.973 no
C9 H9a . 0.967 no
C9 H9b . 0.959 no
C5 S4 . 1.760(6) yes
C5 S3 . 1.759(6) yes
S4 C4 . 1.760(5) yes
C4 S2 . 1.734(5) yes
C4 C3 . 1.335(7) yes
S2 C2 . 1.831(8) yes
C2 C1 . 1.460(11) yes
C2 H2a . 0.961 no
C2 H2b . 0.975 no
C1 S1 . 1.787(7) yes
C1 H1a . 0.978 no
C1 H1b . 0.968 no
S1 C3 . 1.737(5) yes
C3 S3 . 1.762(5) yes
N2 H2c 4_556 0.892(14) no
N2 H2c . 0.892(14) no
N2 H2d . 0.891(14) no
N2 H2d 4_556 0.891(14) no
C27 C25 . 1.371(11) yes
C27 C28 . 1.337(11) yes
C27 H27 . 0.950 no
C25 C26 . 1.381(8) yes
C25 C24 . 1.289(14) yes
C26 H26 . 0.950 no
C28 H28 . 0.950 no
C24 N1 . 1.146(15) yes
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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 H10a O4 7_466 126.2(2) 0.967 2.512 3.180(9) yes
N2 H2c O1 8_555 138(2) 0.892 2.210 2.932(9) yes
N2 H2d O6 1_455 136(4) 0.891 2.229 2.936(9) yes
N2 H2d O4 1_455 147(4) 0.891 2.171 2.957(9) yes
C2 H2a O1 . 161.1(2) 0.961 2.539 3.461(9) yes
