#------------------------------------------------------------------------------
#$Date: 2017-07-14 05:11:16 +0300 (Fri, 14 Jul 2017) $
#$Revision: 198706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/35/7043589.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_7043589
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         'C52 H38 Cl1 O13 Rh1 S32'
_chemical_formula_sum            'C52 H38 Cl O13 Rh S32'
_chemical_formula_weight         2035.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 93.5628(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3180(3)
_cell_length_b                   20.0233(4)
_cell_length_c                   35.1173(6)
_cell_measurement_reflns_used    11505
_cell_measurement_temperature    295
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     7241.2(3)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_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      295
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_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  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            35653
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         27.901
_diffrn_reflns_theta_min         3.089
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.90
_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    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.776
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7737
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0011916
_refine_ls_shift/su_mean         0.0000425
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +35.46P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0990
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0990
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              45
_reflns_limit_l_min              0
_reflns_number_gt                7271
_reflns_number_total             7754
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.55
_oxford_diffrn_Wilson_scale      1.67
_oxford_refine_ls_r_factor_ref   0.0490
_oxford_refine_ls_scale          0.8324(16)
_oxford_reflns_number_all        7737
_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        7241.19(12)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C52 H38 Cl1 O13 Rh1 S32'
_cod_database_code               7043589
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,-y+1/2,-z
5 x,-y,z+1/2
6 -x,y,-z+1/2
7 x+1/2,-y+1/2,z+1/2
8 -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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Rh1 Rh 0.5000 0.581599(19) 0.7500 0.0294 1.0000 Uani S T
O5 O 0.4067(2) 0.51070(12) 0.71872(7) 0.0357 1.0000 Uani . .
C23 C 0.3006(3) 0.49228(18) 0.73249(10) 0.0351 1.0000 Uani . .
O6 O 0.2252(3) 0.45155(15) 0.71766(8) 0.0513 1.0000 Uani . .
C22 C 0.2698(3) 0.52573(19) 0.77094(10) 0.0358 1.0000 Uani . .
O3 O 0.3442(2) 0.57422(13) 0.78209(7) 0.0392 1.0000 Uani . .
O4 O 0.1780(3) 0.50483(16) 0.78751(8) 0.0555 1.0000 Uani . .
O2 O 0.5836(3) 0.65755(13) 0.78042(7) 0.0415 1.0000 Uani . .
C21 C 0.5497(4) 0.71513(18) 0.76763(11) 0.0393 1.0000 Uani . .
O1 O 0.5883(3) 0.76855(15) 0.78095(10) 0.0598 1.0000 Uani . .
Cl1 Cl 0.5000 0.34989(10) 0.7500 0.0889 1.0000 Uani S T
C24 C 0.5000 0.2634(4) 0.7500 0.0587 1.0000 Uani S T
C25 C 0.4062(5) 0.2293(3) 0.76869(14) 0.0619 1.0000 Uani . .
C26 C 0.4070(6) 0.1605(3) 0.76863(19) 0.0834 1.0000 Uani . .
C27 C 0.500000(7) 0.1262(5) 0.750000(7) 0.0983 1.0000 Uani S T
H27 H 0.5000 0.0780 0.7500 0.1206 1.0000 Uiso RS .
H26 H 0.3441 0.1373 0.7811 0.0982 1.0000 Uiso R .
H25 H 0.3437 0.2524 0.7808 0.0748 1.0000 Uiso R .
S11 S 0.66490(8) 0.64287(5) 0.53147(2) 0.0343 1.0000 Uani . .
C13 C 0.5469(3) 0.64655(16) 0.56486(9) 0.0294 1.0000 Uani . .
S9 S 0.59035(9) 0.60887(5) 0.60857(3) 0.0405 1.0000 Uani . .
C11 C 0.4364(4) 0.60536(19) 0.63005(11) 0.0389 1.0000 Uani . .
C12 C 0.3603(4) 0.6692(2) 0.62789(10) 0.0415 1.0000 Uani . .
S10 S 0.29904(9) 0.69176(5) 0.58015(3) 0.0430 1.0000 Uani . .
C14 C 0.4361(3) 0.67890(17) 0.55431(10) 0.0315 1.0000 Uani . .
S12 S 0.42415(9) 0.71398(5) 0.50869(2) 0.0373 1.0000 Uani . .
C15 C 0.5766(3) 0.68759(17) 0.49649(9) 0.0298 1.0000 Uani . .
C16 C 0.6254(3) 0.70138(17) 0.46209(9) 0.0303 1.0000 Uani . .
S14 S 0.53995(9) 0.74645(5) 0.42674(3) 0.0376 1.0000 Uani . .
C18 C 0.6592(4) 0.74053(18) 0.39374(9) 0.0356 1.0000 Uani . .
S16 S 0.61423(13) 0.77513(6) 0.34945(3) 0.0559 1.0000 Uani . .
C20 C 0.7595(5) 0.7636(3) 0.32387(12) 0.0681 1.0000 Uani . .
C19 C 0.8278(5) 0.6986(3) 0.33169(13) 0.0636 1.0000 Uani . .
S15 S 0.90431(11) 0.69386(5) 0.37876(3) 0.0481 1.0000 Uani . .
C17 C 0.7694(3) 0.70821(17) 0.40490(10) 0.0330 1.0000 Uani . .
S13 S 0.77790(8) 0.67419(5) 0.45055(2) 0.0357 1.0000 Uani . .
H19a H 0.8936 0.6927 0.3138 0.0773 1.0000 Uiso R .
H19b H 0.7647 0.6623 0.3283 0.0769 1.0000 Uiso R .
H20a H 0.8177 0.8000 0.3308 0.0811 1.0000 Uiso R .
H20b H 0.7334 0.7657 0.2973 0.0812 1.0000 Uiso R .
H12a H 0.4142 0.7057 0.6378 0.0493 1.0000 Uiso R .
H12b H 0.2853 0.6643 0.6427 0.0491 1.0000 Uiso R .
H11a H 0.4567 0.5942 0.6565 0.0470 1.0000 Uiso R .
H11b H 0.3858 0.5698 0.6178 0.0469 1.0000 Uiso R .
S3 S 0.26027(8) 0.51162(5) 0.54391(2) 0.0345 1.0000 Uani . .
C3 C 0.1406(3) 0.51894(17) 0.57676(9) 0.0291 1.0000 Uani . .
S1 S 0.17662(9) 0.48192(5) 0.62103(3) 0.0433 1.0000 Uani . .
C1a C 0.0241(9) 0.4846(4) 0.6428(3) 0.0286 0.5000 Uani . .
C1b C 0.0547(14) 0.5219(11) 0.6472(4) 0.1097 0.5000 Uani . .
C2a C -0.0687(17) 0.5354(9) 0.6345(5) 0.0610 0.5000 Uani . .
C2 C -0.0313(14) 0.5573(7) 0.6389(4) 0.0345 0.5000 Uani . .
S2 S -0.10311(10) 0.57055(6) 0.59031(3) 0.0528 1.0000 Uani . .
C4 C 0.0331(3) 0.55396(18) 0.56518(9) 0.0314 1.0000 Uani . .
S4 S 0.02727(8) 0.58819(5) 0.51953(2) 0.0366 1.0000 Uani . .
C5 C 0.1801(3) 0.55964(17) 0.50870(9) 0.0291 1.0000 Uani . .
C6 C 0.2311(3) 0.57267(17) 0.47475(9) 0.0291 1.0000 Uani . .
S6 S 0.14605(8) 0.61810(5) 0.43930(2) 0.0366 1.0000 Uani . .
C8 C 0.2715(3) 0.61812(18) 0.40798(9) 0.0325 1.0000 Uani . .
S8 S 0.23901(11) 0.65855(6) 0.36468(3) 0.0487 1.0000 Uani . .
C10 C 0.3449(5) 0.6170(4) 0.33419(13) 0.0833 1.0000 Uani . .
C9a C 0.4195(9) 0.5626(4) 0.3465(2) 0.0344 0.5000 Uani . .
C9b C 0.4699(11) 0.5942(7) 0.3462(3) 0.0659 0.5000 Uani . .
S7 S 0.51582(9) 0.57325(5) 0.39315(3) 0.0396 1.0000 Uani . .
C7 C 0.3796(3) 0.58445(17) 0.41916(9) 0.0300 1.0000 Uani . .
S5 S 0.38180(8) 0.54312(5) 0.46308(2) 0.0344 1.0000 Uani . .
O7 O 1.0000 0.4008(3) 0.7500 0.0823 1.0000 Uani DS T
H7a H 1.0000 0.3587(10) 0.7500 0.1241 1.0000 Uiso DS .
H7b H 1.065(4) 0.422(3) 0.743(2) 0.1241 1.0000 Uiso D .
H9b H 0.5278 0.6287 0.3397 0.0789 0.5000 Uiso R .
H9aa H 0.4853 0.5560 0.3314 0.0789 0.5000 Uiso R .
H9ab H 0.4788 0.5531 0.3276 0.0392 0.5000 Uiso R .
H9ac H 0.3626 0.5257 0.3488 0.0392 0.5000 Uiso R .
H10a H 0.4043 0.6500 0.3266 0.0993 0.5000 Uiso R .
H10b H 0.2926 0.6025 0.3125 0.0993 0.5000 Uiso R .
H1ba H 0.0902 0.5644 0.6537 0.1301 0.5000 Uiso R .
H1aa H 0.0495 0.4963 0.6698 0.1301 0.5000 Uiso R .
H1ab H 0.0365 0.4731 0.6690 0.0328 0.5000 Uiso R .
H1ac H -0.0349 0.4541 0.6304 0.0328 0.5000 Uiso R .
H2aa H -0.1048 0.5642 0.6526 0.0745 0.5000 Uiso R .
H1ad H -0.1124 0.4937 0.6342 0.0745 0.5000 Uiso R .
H2ab H -0.0955 0.5629 0.6561 0.0401 0.5000 Uiso R .
H1bb H 0.0370 0.5885 0.6440 0.0401 0.5000 Uiso R .
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'
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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'
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 6_656 Rh1 O5 . 89.81(15) yes
O5 6_656 Rh1 O3 . 90.81(10) yes
O5 . Rh1 O3 . 83.25(10) yes
O5 . Rh1 O2 . 175.93(11) yes
O5 6_656 Rh1 O2 . 93.93(10) yes
O3 6_656 Rh1 O5 . 90.81(10) yes
O3 6_656 Rh1 O5 6_656 83.25(10) yes
O3 6_656 Rh1 O3 . 171.63(15) yes
O3 6_656 Rh1 O2 . 91.23(11) yes
O3 . Rh1 O2 . 95.07(11) yes
O3 6_656 Rh1 O2 6_656 95.07(11) yes
O2 6_656 Rh1 O5 . 93.93(10) yes
O2 6_656 Rh1 O5 6_656 175.93(11) yes
O2 6_656 Rh1 O3 . 91.23(11) yes
O2 6_656 Rh1 O2 . 82.38(15) yes
Rh1 . O5 C23 . 113.0(2) yes
O5 . C23 O6 . 124.7(3) yes
O5 . C23 C22 . 115.4(3) yes
O6 . C23 C22 . 119.9(3) yes
C23 . C22 O3 . 116.1(3) yes
C23 . C22 O4 . 118.2(4) yes
O3 . C22 O4 . 125.7(3) yes
C22 . O3 Rh1 . 111.5(2) yes
Rh1 . O2 C21 . 113.2(2) yes
O2 . C21 O1 . 125.4(4) yes
C21 6_656 C21 O2 . 115.6(2) yes
C21 6_656 C21 O1 . 119.1(2) yes
Cl1 . C24 C25 6_656 119.6(4) yes
Cl1 . C24 C25 . 119.6(4) yes
C25 6_656 C24 C25 . 120.8(7) yes
C24 . C25 C26 . 119.3(6) yes
C24 . C25 H25 . 120.2 no
C26 . C25 H25 . 120.6 no
C25 . C26 C27 . 120.3(7) yes
C25 . C26 H26 . 119.7 no
C27 . C26 H26 . 120.0 no
C26 . C27 C26 6_656 120.1(8) yes
C26 . C27 H27 . 120.0 no
C26 6_656 C27 H27 . 120.0 no
C13 . S11 C15 . 95.55(16) yes
S11 . C13 S9 . 114.92(19) yes
S11 . C13 C14 . 116.9(3) yes
S9 . C13 C14 . 128.2(3) yes
C13 . S9 C11 . 101.55(17) yes
S9 . C11 C12 . 114.7(3) yes
S9 . C11 H11a . 105.5 no
S9 . C11 H11b . 107.9 no
C12 . C11 H11a . 109.1 no
C12 . C11 H11b . 109.8 no
H11a . C11 H11b . 109.7 no
C11 . C12 S10 . 114.3(3) yes
C11 . C12 H12a . 109.7 no
C11 . C12 H12b . 108.8 no
S10 . C12 H12a . 107.6 no
S10 . C12 H12b . 106.1 no
H12a . C12 H12b . 110.3 no
C12 . S10 C14 . 101.36(17) yes
C13 . C14 S12 . 117.1(3) yes
S10 . C14 C13 . 129.0(3) yes
S10 . C14 S12 . 113.85(19) yes
C14 . S12 C15 . 95.20(16) yes
S11 . C15 C16 . 121.7(3) yes
S12 . C15 S11 . 115.24(19) yes
S12 . C15 C16 . 123.0(3) yes
C15 . C16 S14 . 122.8(3) yes
C15 . C16 S13 . 122.1(3) yes
S14 . C16 S13 . 115.10(18) yes
C16 . S14 C18 . 95.29(16) yes
S14 . C18 S16 . 114.0(2) yes
S14 . C18 C17 . 117.2(3) yes
S16 . C18 C17 . 128.8(3) yes
C18 . S16 C20 . 102.1(2) yes
S16 . C20 C19 . 114.5(3) yes
S16 . C20 H20a . 107.4 no
S16 . C20 H20b . 106.7 no
C19 . C20 H20a . 109.3 no
C19 . C20 H20b . 108.5 no
H20a . C20 H20b . 110.4 no
C20 . C19 S15 . 113.0(3) yes
C20 . C19 H19a . 109.2 no
C20 . C19 H19b . 108.8 no
S15 . C19 H19a . 108.0 no
S15 . C19 H19b . 109.0 no
H19a . C19 H19b . 108.7 no
C19 . S15 C17 . 99.1(2) yes
C18 . C17 S13 . 116.8(3) yes
S15 . C17 C18 . 128.0(3) yes
S15 . C17 S13 . 115.2(2) yes
C17 . S13 C16 . 95.63(16) yes
C3 . S3 C5 . 95.68(15) yes
S3 . C3 S1 . 115.69(19) yes
S3 . C3 C4 . 116.4(2) yes
S1 . C3 C4 . 127.9(3) yes
C3 . S1 C1a . 102.9(3) yes
C3 . S1 C1b . 98.6(5) yes
C1a . S1 C1b . 26.5(7) yes
S1 . C1a C2 . 108.4(6) yes
S1 . C1a H1ab . 109.7 no
S1 . C1a H1ac . 109.8 no
C2 . C1a H1ab . 109.7 no
C2 . C1a H1ac . 109.7 no
H1ab . C1a H1ac . 109.5 no
S1 . C1b C2a . 126.8(13) yes
S1 . C1b H1ba . 104.5 no
S1 . C1b H1aa . 105.4 no
C2a . C1b H1ba . 103.9 no
C2a . C1b H1aa . 106.5 no
H1ba . C1b H1aa . 109.0 no
C1b . C2a S2 . 121.2(12) yes
C1b . C2a H2aa . 107.6 no
C1b . C2a H1ad . 105.3 no
S2 . C2a H2aa . 106.7 no
S2 . C2a H1ad . 106.3 no
H2aa . C2a H1ad . 109.5 no
C1a . C2 S2 . 109.9(9) yes
C1a . C2 H2ab . 108.9 no
C1a . C2 H1bb . 109.4 no
S2 . C2 H2ab . 108.9 no
S2 . C2 H1bb . 109.5 no
H2ab . C2 H1bb . 110.3 no
C2a . S2 C4 . 104.6(7) yes
C2 . S2 C2a . 19.0(5) yes
C2 . S2 C4 . 98.7(5) yes
C3 . C4 S4 . 117.5(2) yes
S2 . C4 C3 . 128.3(3) yes
S2 . C4 S4 . 114.16(19) yes
C4 . S4 C5 . 95.26(15) yes
S3 . C5 C6 . 122.6(3) yes
S4 . C5 S3 . 115.11(18) yes
S4 . C5 C6 . 122.3(3) yes
C5 . C6 S6 . 121.6(3) yes
C5 . C6 S5 . 122.9(3) yes
S6 . C6 S5 . 115.46(18) yes
C6 . S6 C8 . 95.17(16) yes
S6 . C8 S8 . 116.15(19) yes
S6 . C8 C7 . 116.7(3) yes
S8 . C8 C7 . 127.0(3) yes
C8 . S8 C10 . 102.5(2) yes
S8 . C10 C9a . 121.9(5) yes
S8 . C10 C9b . 123.8(5) yes
S8 . C10 H10a . 105.9 no
S8 . C10 H10b . 106.6 no
C9a . C10 C9b . 34.1(6) yes
C9a . C10 H10a . 106.1 no
C9a . C10 H10b . 106.5 no
C9b . C10 H10a . 73.3 no
C9b . C10 H10b . 127.1 no
H10a . C10 H10b . 109.5 no
C10 . C9a S7 . 115.9(5) yes
C10 . C9a H9ab . 107.9 no
C10 . C9a H9ac . 107.6 no
S7 . C9a H9ab . 107.8 no
S7 . C9a H9ac . 108.1 no
H9ab . C9a H9ac . 109.5 no
C10 . C9b S7 . 123.5(6) yes
C10 . C9b H9b . 105.7 no
C10 . C9b H9aa . 106.3 no
S7 . C9b H9b . 105.4 no
S7 . C9b H9aa . 106.3 no
H9b . C9b H9aa . 109.2 no
C9a . S7 C9b . 25.9(4) yes
C9a . S7 C7 . 94.1(3) yes
C9b . S7 C7 . 106.6(4) yes
C8 . C7 S5 . 117.5(2) yes
S7 . C7 C8 . 126.6(3) yes
S7 . C7 S5 . 115.82(19) yes
C7 . S5 C6 . 94.82(15) yes
H7a . O7 H7b . 119.5 no
H7b 6_756 O7 H7a . 119.5 no
H7b 6_756 O7 H7b . 120(10) no
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 . 2.004(2) yes
Rh1 O5 6_656 2.004(2) yes
Rh1 O3 6_656 2.025(2) yes
Rh1 O3 . 2.025(2) yes
Rh1 O2 . 2.021(2) yes
Rh1 O2 6_656 2.021(2) yes
O5 C23 . 1.279(4) yes
C23 O6 . 1.221(4) yes
C23 C22 . 1.558(5) yes
C22 O3 . 1.284(4) yes
C22 O4 . 1.216(4) yes
O2 C21 . 1.278(4) yes
C21 C21 6_656 1.559(8) yes
C21 O1 . 1.224(4) yes
Cl1 C24 . 1.731(7) yes
C24 C25 6_656 1.383(6) yes
C24 C25 . 1.383(6) yes
C25 C26 . 1.377(8) yes
C25 H25 . 0.920 no
C26 C27 . 1.379(8) yes
C26 H26 . 0.930 no
C27 H27 . 0.965 no
S11 C13 . 1.744(3) yes
S11 C15 . 1.732(3) yes
C13 S9 . 1.744(3) yes
C13 C14 . 1.346(5) yes
S9 C11 . 1.801(4) yes
C11 C12 . 1.500(5) yes
C11 H11a . 0.964 no
C11 H11b . 0.968 no
C12 S10 . 1.812(4) yes
C12 H12a . 0.969 no
C12 H12b . 0.963 no
S10 C14 . 1.746(3) yes
C14 S12 . 1.747(3) yes
S12 C15 . 1.738(3) yes
C15 C16 . 1.365(4) yes
C16 S14 . 1.731(3) yes
C16 S13 . 1.737(3) yes
S14 C18 . 1.746(4) yes
C18 S16 . 1.739(3) yes
C18 C17 . 1.345(5) yes
S16 C20 . 1.810(5) yes
C20 C19 . 1.497(7) yes
C20 H20a . 0.965 no
C20 H20b . 0.954 no
C19 S15 . 1.789(5) yes
C19 H19a . 0.962 no
C19 H19b . 0.979 no
S15 C17 . 1.738(4) yes
C17 S13 . 1.739(3) yes
S3 C3 . 1.747(3) yes
S3 C5 . 1.735(3) yes
C3 S1 . 1.741(3) yes
C3 C4 . 1.353(5) yes
S1 C1a . 1.79(1) yes
S1 C1b . 1.791(14) yes
C1a C2 . 1.566(17) yes
C1a H1ab . 0.950 no
C1a H1ac . 0.950 no
C1b C2a . 1.35(2) yes
C1b H1ba . 0.950 no
C1b H1aa . 0.949 no
C2a S2 . 1.720(18) yes
C2a H2aa . 0.950 no
C2a H1ad . 0.950 no
C2 S2 . 1.836(16) yes
C2 H2ab . 0.932 no
C2 H1bb . 0.950 no
S2 C4 . 1.738(3) yes
C4 S4 . 1.741(3) yes
S4 C5 . 1.741(3) yes
C5 C6 . 1.359(4) yes
C6 S6 . 1.735(3) yes
C6 S5 . 1.736(3) yes
S6 C8 . 1.750(3) yes
C8 S8 . 1.737(3) yes
C8 C7 . 1.341(5) yes
S8 C10 . 1.782(5) yes
C10 C9a . 1.388(10) yes
C10 C9b . 1.408(12) yes
C10 H10a . 0.950 no
C10 H10b . 0.950 no
C9a S7 . 1.875(9) yes
C9a H9ab . 0.950 no
C9a H9ac . 0.950 no
C9b S7 . 1.739(10) yes
C9b H9b . 0.950 no
C9b H9aa . 0.944 no
S7 C7 . 1.738(3) yes
C7 S5 . 1.749(3) yes
O7 H7a . 0.843 no
O7 H7b . 0.846(14) no
O7 H7b 6_756 0.846(14) no
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
C19 H19a O1 7_564 152.16(13) 0.962 2.500 3.381(8) yes
O7 H7a O1 3_545 142.7(3) 0.843 2.268 2.983(8) yes
O7 H7a O1 8_646 142.7(3) 0.843 2.268 2.983(8) yes
O7 H7b O6 1_655 167(7) 0.846 2.008 2.838(8) yes
C9a H9aa O5 2_666 151.0(12) 0.896 2.523 3.335(8) yes
C9b H9aa O5 2_666 155.4(3) 0.944 2.523 3.404(8) yes
C9a H9ab O5 2_666 159.0(2) 0.950 2.431 3.335(8) yes
C9b H9ab O5 2_666 152.4(7) 1.058 2.431 3.404(8) yes
C10 H10b O4 5_564 138.87(14) 0.950 2.580 3.355(8) yes
C1a H1aa O6 . 132.7(16) 0.994 2.557 3.313(8) yes
C1b H1aa O6 . 131.6(4) 0.949 2.557 3.266(8) yes
C1a H1ab O6 . 138.0(2) 0.950 2.546 3.313(8) yes
C2 H2aa O4 6_556 130(2) 0.933 2.571 3.251(8) yes
C2 H2ab O4 6_556 138.8(4) 0.932 2.491 3.251(8) yes
