#------------------------------------------------------------------------------
#$Date: 2017-07-14 05:11:16 +0300 (Fri, 14 Jul 2017) $
#$Revision: 198706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/35/7043588.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_7043588
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 F1 O13 Rh1 S32'
_chemical_formula_sum            'C52 H38 F O13 Rh S32'
_chemical_formula_weight         2018.88
_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     direct
_audit_update_record
;
2017-03-09 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1002(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.32638(12)
_cell_length_b                   19.9527(3)
_cell_length_c                   35.0343(5)
_cell_measurement_reflns_used    12891
_cell_measurement_temperature    294
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     7207.87(17)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_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  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24844
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         3.098
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0010413
_refine_ls_shift/su_mean         0.0000469
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.146E+04 0.237E+04 0.147E+04 623. 151. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0821
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0821
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              46
_reflns_limit_l_min              0
_reflns_number_gt                5960
_reflns_number_total             7488
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.82
_oxford_diffrn_Wilson_scale      1.43
_oxford_refine_ls_r_factor_ref   0.0451
_oxford_refine_ls_scale          0.8910(16)
_oxford_reflns_number_all        6318
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt00881c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        7207.87(10)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C52 H38 F1 O13 Rh1 S32'
_cod_database_code               7043588
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
C20 C 0.7614(5) 0.2635(3) 0.32332(12) 0.0733 1.0000 Uani . .
C19 C 0.8284(5) 0.1982(3) 0.33123(13) 0.0673 1.0000 Uani . .
C18 C 0.6611(4) 0.24147(17) 0.39375(9) 0.0361 1.0000 Uani . .
C17 C 0.7705(3) 0.20876(17) 0.40484(10) 0.0355 1.0000 Uani . .
C16 C 0.6257(3) 0.20162(17) 0.46223(9) 0.0321 1.0000 Uani . .
C15 C 0.5759(3) 0.18792(17) 0.49669(9) 0.0314 1.0000 Uani . .
C14 C 0.4349(3) 0.17952(17) 0.55504(9) 0.0330 1.0000 Uani . .
C13 C 0.5450(3) 0.14702(17) 0.56549(9) 0.0314 1.0000 Uani . .
C12 C 0.3581(4) 0.1697(2) 0.62875(10) 0.0424 1.0000 Uani . .
C11 C 0.4340(4) 0.10543(19) 0.63067(11) 0.0404 1.0000 Uani . .
C10 C 0.8419(6) 0.6082(4) 0.33350(14) 0.0874 1.0000 Uani . .
C9b C 0.9768(8) 0.6012(5) 0.3449(2) 0.0473 0.5000 Uani . .
C8 C 0.7722(3) 0.61758(17) 0.40688(10) 0.0342 1.0000 Uani . .
C7 C 0.8806(3) 0.58434(17) 0.41811(9) 0.0331 1.0000 Uani . .
C6 C 0.7316(3) 0.57295(17) 0.47414(9) 0.0322 1.0000 Uani . .
C5 C 0.6803(3) 0.55977(17) 0.50823(9) 0.0315 1.0000 Uani . .
C4 C 0.5328(3) 0.55334(17) 0.56499(9) 0.0326 1.0000 Uani . .
C3 C 0.6393(3) 0.51867(17) 0.57633(9) 0.0326 1.0000 Uani . .
C2a C 0.4700(13) 0.5573(7) 0.6387(5) 0.0421 0.5000 Uani . .
C1b C 0.5564(12) 0.5268(9) 0.6480(3) 0.0827 0.5000 Uani . .
C21 C 0.9510(4) 0.2828(2) 0.23221(11) 0.0447 1.0000 Uani . .
S16 S 0.61734(13) 0.27673(6) 0.34950(3) 0.0590 1.0000 Uani . .
S15 S 0.90555(11) 0.19428(5) 0.37833(3) 0.0507 1.0000 Uani . .
S14 S 0.54072(9) 0.24673(5) 0.42675(3) 0.0392 1.0000 Uani . .
S13 S 0.77788(8) 0.17407(5) 0.45054(3) 0.0376 1.0000 Uani . .
S12 S 0.42357(9) 0.21441(5) 0.50900(2) 0.0386 1.0000 Uani . .
S11 S 0.66332(8) 0.14273(5) 0.53165(2) 0.0358 1.0000 Uani . .
S10 S 0.29771(9) 0.19280(5) 0.58092(3) 0.0450 1.0000 Uani . .
S9 S 0.58805(9) 0.10925(5) 0.60916(3) 0.0425 1.0000 Uani . .
S8 S 0.74070(11) 0.65698(6) 0.36294(3) 0.0514 1.0000 Uani . .
S7 S 1.01833(9) 0.57304(5) 0.39243(3) 0.0447 1.0000 Uani . .
S6 S 0.64694(8) 0.61816(5) 0.43846(2) 0.0388 1.0000 Uani . .
S5 S 0.88284(8) 0.54364(5) 0.46237(3) 0.0371 1.0000 Uani . .
S4 S 0.52746(8) 0.58845(5) 0.51929(2) 0.0384 1.0000 Uani . .
S3 S 0.76066(8) 0.51221(5) 0.54362(2) 0.0367 1.0000 Uani . .
S2 S 0.39545(10) 0.56965(6) 0.59025(3) 0.0527 1.0000 Uani . .
S1 S 0.67517(9) 0.48149(5) 0.62082(3) 0.0464 1.0000 Uani . .
Rh1 Rh 1.0000 0.416574(19) 0.2500 0.0332 1.0000 Uani S T
O3 O 1.1592(2) 0.42315(13) 0.21894(7) 0.0419 1.0000 Uani . .
C22 C 1.2327(4) 0.47156(19) 0.23048(10) 0.0403 1.0000 Uani . .
O4 O 1.3288(3) 0.49101(17) 0.21501(9) 0.0612 1.0000 Uani . .
C23 C 1.1951(4) 0.50787(19) 0.26772(10) 0.0388 1.0000 Uani . .
O5 O 1.0900(2) 0.48855(13) 0.28157(7) 0.0408 1.0000 Uani . .
O6 O 1.2659(3) 0.55160(16) 0.28182(9) 0.0593 1.0000 Uani . .
O2 O 0.9187(3) 0.34021(13) 0.21935(7) 0.0447 1.0000 Uani . .
O1 O 0.9124(3) 0.22897(15) 0.21916(10) 0.0659 1.0000 Uani . .
F1 F 0.5000 0.1593(7) 0.2500 0.2532 1.0000 Uani S T
C24 C 0.5000 0.2251(5) 0.2500 0.1198 1.0000 Uani S T
C25 C 0.4054(7) 0.2585(5) 0.2691(2) 0.1022 1.0000 Uani . .
C26 C 0.4074(7) 0.3260(5) 0.2695(2) 0.1101 1.0000 Uani . .
C27 C 0.500000(7) 0.3580(6) 0.250000(7) 0.1073 1.0000 Uani S T
O7 O 0.5000 0.5967(3) 0.2500 0.0837 1.0000 Uani DS T
H20a H 0.8206 0.3008 0.3291 0.0873 1.0000 Uiso R .
H20b H 0.7311 0.2643 0.2970 0.0871 1.0000 Uiso R .
H19a H 0.8960 0.1918 0.3134 0.0833 1.0000 Uiso R .
H19b H 0.7648 0.1623 0.3281 0.0831 1.0000 Uiso R .
H11a H 0.4538 0.0940 0.6572 0.0481 1.0000 Uiso R .
H11b H 0.3848 0.0703 0.6179 0.0480 1.0000 Uiso R .
H25 H 0.3417 0.2344 0.2817 0.1232 1.0000 Uiso R .
H27 H 0.5000 0.4065 0.2500 0.1590 1.0000 Uiso RS .
H12a H 0.4129 0.2060 0.6382 0.0517 1.0000 Uiso R .
H12b H 0.2847 0.1659 0.6436 0.0525 1.0000 Uiso R .
H7a H 0.5000 0.6387(10) 0.2500 0.1182 1.0000 Uiso DS .
H7b H 0.429(4) 0.580(3) 0.255(2) 0.1184 1.0000 Uiso D .
C9a C 0.9273(10) 0.5636(5) 0.3458(2) 0.0553 0.5000 Uani . .
C1a C 0.5255(7) 0.4854(4) 0.6439(2) 0.0279 0.5000 Uani . .
C2b C 0.4281(15) 0.5345(8) 0.6350(5) 0.0585 0.5000 Uani . .
H10a H 0.8898 0.6402 0.3200 0.1066 0.5000 Uiso R .
H10b H 0.7840 0.5851 0.3161 0.1066 0.5000 Uiso R .
H9ba H 1.0166 0.6437 0.3420 0.0583 0.5000 Uiso R .
H9bb H 1.0129 0.5705 0.3280 0.0583 0.5000 Uiso R .
H9bc H 0.9906 0.5612 0.3272 0.0670 0.5000 Uiso R .
H9a H 0.8824 0.5221 0.3466 0.0670 0.5000 Uiso R .
H2aa H 0.5923 0.5702 0.6523 0.1141 0.5000 Uiso R .
H1ba H 0.5555 0.5034 0.6718 0.1141 0.5000 Uiso R .
H1bb H 0.5394 0.4760 0.6704 0.0377 0.5000 Uiso R .
H1a H 0.4661 0.4537 0.6327 0.0377 0.5000 Uiso R .
H2ab H 0.4092 0.5608 0.6546 0.0540 0.5000 Uiso R .
H2ac H 0.5407 0.5873 0.6419 0.0540 0.5000 Uiso R .
H2ad H 0.3937 0.5655 0.6524 0.0877 0.5000 Uiso R .
H2ae H 0.3837 0.4930 0.6365 0.0877 0.5000 Uiso R .
H26 H 0.3463 0.3513 0.2828 0.1318 1.0000 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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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'
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
C19 . C20 S16 . 114.7(3) yes
C19 . C20 H20a . 110.3 no
C19 . C20 H20b . 108.4 no
S16 . C20 H20a . 107.9 no
S16 . C20 H20b . 104.5 no
H20a . C20 H20b . 110.8 no
C20 . C19 S15 . 112.7(3) yes
C20 . C19 H19a . 109.7 no
C20 . C19 H19b . 108.6 no
S15 . C19 H19a . 106.7 no
S15 . C19 H19b . 109.5 no
H19a . C19 H19b . 109.5 no
C17 . C18 S16 . 128.9(3) yes
C17 . C18 S14 . 117.1(3) yes
S16 . C18 S14 . 113.9(2) yes
C18 . C17 S15 . 127.7(3) yes
C18 . C17 S13 . 116.9(3) yes
S15 . C17 S13 . 115.3(2) yes
C15 . C16 S14 . 122.5(3) yes
C15 . C16 S13 . 122.3(3) yes
S14 . C16 S13 . 115.16(19) yes
C16 . C15 S12 . 123.3(3) yes
C16 . C15 S11 . 121.5(3) yes
S12 . C15 S11 . 115.25(19) yes
C13 . C14 S12 . 117.1(3) yes
C13 . C14 S10 . 129.2(3) yes
S12 . C14 S10 . 113.70(19) yes
C14 . C13 S11 . 116.8(3) yes
C14 . C13 S9 . 128.4(3) yes
S11 . C13 S9 . 114.81(19) yes
C11 . C12 S10 . 114.3(3) yes
C11 . C12 H12a . 109.2 no
C11 . C12 H12b . 109.9 no
S10 . C12 H12a . 106.9 no
S10 . C12 H12b . 106.4 no
H12a . C12 H12b . 110.1 no
C12 . C11 S9 . 114.6(3) yes
C12 . C11 H11a . 109.0 no
C12 . C11 H11b . 109.8 no
S9 . C11 H11a . 105.5 no
S9 . C11 H11b . 107.0 no
H11a . C11 H11b . 110.8 no
C9b . C10 S8 . 118.6(5) yes
C9b . C10 C9a . 38.4(5) yes
C9b . C10 H10a . 71.4 no
C9b . C10 H10b . 134.4 no
S8 . C10 C9a . 125.6(5) yes
S8 . C10 H10a . 104.9 no
S8 . C10 H10b . 105.4 no
C9a . C10 H10a . 105.2 no
C9a . C10 H10b . 105.7 no
H10a . C10 H10b . 109.5 no
C10 . C9b S7 . 118.1(5) yes
C10 . C9b H9ba . 107.5 no
C10 . C9b H9bb . 107.3 no
S7 . C9b H9ba . 107.4 no
S7 . C9b H9bb . 107.3 no
H9ba . C9b H9bb . 109.0 no
C7 . C8 S8 . 126.5(3) yes
C7 . C8 S6 . 116.9(3) yes
S8 . C8 S6 . 116.54(19) yes
C8 . C7 S7 . 127.2(3) yes
C8 . C7 S5 . 117.4(3) yes
S7 . C7 S5 . 115.26(19) yes
C5 . C6 S6 . 121.9(3) yes
C5 . C6 S5 . 122.8(3) yes
S6 . C6 S5 . 115.30(19) yes
C6 . C5 S4 . 122.2(3) yes
C6 . C5 S3 . 122.7(3) yes
S4 . C5 S3 . 115.10(18) yes
C3 . C4 S4 . 117.6(3) yes
C3 . C4 S2 . 128.5(3) yes
S4 . C4 S2 . 113.86(19) yes
C4 . C3 S3 . 116.7(3) yes
C4 . C3 S1 . 127.9(3) yes
S3 . C3 S1 . 115.38(19) yes
S2 . C2a C1a . 111.5(9) yes
S2 . C2a H2ab . 107.5 no
S2 . C2a H2ac . 108.0 no
C1a . C2a H2ab . 105.9 no
C1a . C2a H2ac . 107.0 no
H2ab . C2a H2ac . 117.0 no
S1 . C1b C2b . 122.7(11) yes
S1 . C1b H2aa . 105.5 no
S1 . C1b H1ba . 104.4 no
C2b . C1b H2aa . 108.0 no
C2b . C1b H1ba . 106.6 no
H2aa . C1b H1ba . 109.1 no
C21 5_755 C21 O2 . 115.4(2) yes
C21 5_755 C21 O1 . 118.8(3) yes
O2 . C21 O1 . 125.8(4) yes
C20 . S16 C18 . 102.2(2) yes
C19 . S15 C17 . 98.9(2) yes
C18 . S14 C16 . 95.31(16) yes
C17 . S13 C16 . 95.50(16) yes
C14 . S12 C15 . 95.24(16) yes
C13 . S11 C15 . 95.59(16) yes
C12 . S10 C14 . 101.15(17) yes
C11 . S9 C13 . 101.36(17) yes
C10 . S8 C8 . 100.2(2) yes
C9b . S7 C7 . 106.2(3) yes
C9b . S7 C9a . 28.9(4) yes
C7 . S7 C9a . 94.6(3) yes
C8 . S6 C6 . 95.23(16) yes
C7 . S5 C6 . 94.89(16) yes
C4 . S4 C5 . 95.06(16) yes
C3 . S3 C5 . 95.51(16) yes
C4 . S2 C2b . 105.1(6) yes
C2a . S2 C4 . 97.6(5) yes
C2a . S2 C2b . 20.2(5) yes
C3 . S1 C1a . 103.8(3) yes
C1b . S1 C3 . 97.9(4) yes
C1b . S1 C1a . 28.6(5) yes
O3 5_755 Rh1 O3 . 172.57(15) yes
O3 5_755 Rh1 O5 5_755 83.38(10) yes
O3 . Rh1 O5 . 83.38(10) yes
O3 5_755 Rh1 O5 . 91.29(10) yes
O3 5_755 Rh1 O2 . 90.48(11) yes
O3 5_755 Rh1 O2 5_755 95.13(11) yes
O3 . Rh1 O2 . 95.13(11) yes
O5 5_755 Rh1 O3 . 91.29(10) yes
O5 5_755 Rh1 O5 . 88.77(15) yes
O5 5_755 Rh1 O2 . 94.59(11) yes
O5 . Rh1 O2 . 176.36(11) yes
O2 5_755 Rh1 O3 . 90.48(11) yes
O2 5_755 Rh1 O5 5_755 176.36(11) yes
O2 5_755 Rh1 O5 . 94.59(11) yes
O2 5_755 Rh1 O2 . 82.09(15) yes
Rh1 . O3 C22 . 111.4(2) yes
O3 . C22 O4 . 125.6(4) yes
O3 . C22 C23 . 116.4(3) yes
O4 . C22 C23 . 118.0(4) yes
C22 . C23 O5 . 115.8(3) yes
C22 . C23 O6 . 119.9(3) yes
O5 . C23 O6 . 124.4(3) yes
C23 . O5 Rh1 . 112.7(2) yes
C21 . O2 Rh1 . 113.5(2) yes
F1 . C24 C25 . 118.8(5) yes
C25 5_655 C24 F1 . 118.8(5) yes
C25 5_655 C24 C25 . 122.5(10) yes
C24 . C25 C26 . 118.4(9) yes
C24 . C25 H25 . 120.5 no
C26 . C25 H25 . 121.1 no
C25 . C26 C27 . 118.3(9) yes
C25 . C26 H26 . 121.8 no
C27 . C26 H26 . 119.9 no
C26 5_655 C27 C26 . 124.1(12) yes
C26 5_655 C27 H27 . 117.9 no
C26 . C27 H27 . 117.9 no
H7a . O7 H7b . 114.0 no
H7b 5_655 O7 H7a . 114.0 no
H7b 5_655 O7 H7b . 130(10) no
C10 . C9a H9bc . 106.5 no
C10 . C9a H9a . 106.4 no
S7 . C9a C10 . 121.5(6) yes
S7 . C9a H9bc . 106.1 no
S7 . C9a H9a . 106.7 no
H9bc . C9a H9a . 109.5 no
C2a . C1a S1 . 108.0(6) yes
C2a . C1a H1bb . 109.4 no
C2a . C1a H1a . 109.9 no
S1 . C1a H1bb . 110.2 no
S1 . C1a H1a . 109.8 no
H1bb . C1a H1a . 109.5 no
C1b . C2b H2ad . 104.2 no
C1b . C2b H2ae . 109.9 no
S2 . C2b C1b . 118.4(10) yes
S2 . C2b H2ad . 104.8 no
S2 . C2b H2ae . 109.4 no
H2ad . C2b H2ae . 109.5 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
C20 C19 . 1.494(8) yes
C20 S16 . 1.809(5) yes
C20 H20a . 0.975 no
C20 H20b . 0.956 no
C19 S15 . 1.795(5) yes
C19 H19a . 0.972 no
C19 H19b . 0.974 no
C18 C17 . 1.344(5) yes
C18 S16 . 1.740(3) yes
C18 S14 . 1.746(4) yes
C17 S15 . 1.741(4) yes
C17 S13 . 1.742(3) yes
C16 C15 . 1.365(5) yes
C16 S14 . 1.734(3) yes
C16 S13 . 1.735(3) yes
C15 S12 . 1.736(3) yes
C15 S11 . 1.735(3) yes
C14 C13 . 1.342(5) yes
C14 S12 . 1.755(3) yes
C14 S10 . 1.743(3) yes
C13 S11 . 1.750(3) yes
C13 S9 . 1.741(3) yes
C12 C11 . 1.502(5) yes
C12 S10 . 1.816(4) yes
C12 H12a . 0.967 no
C12 H12b . 0.944 no
C11 S9 . 1.798(4) yes
C11 H11a . 0.967 no
C11 H11b . 0.963 no
C10 C9b . 1.435(10) yes
C10 S8 . 1.794(5) yes
C10 C9a . 1.310(11) yes
C10 H10a . 0.950 no
C10 H10b . 0.950 no
C9b S7 . 1.787(9) yes
C9b H9ba . 0.950 no
C9b H9bb . 0.943 no
C8 C7 . 1.342(5) yes
C8 S8 . 1.743(3) yes
C8 S6 . 1.747(3) yes
C7 S7 . 1.738(3) yes
C7 S5 . 1.749(3) yes
C6 C5 . 1.358(5) yes
C6 S6 . 1.739(3) yes
C6 S5 . 1.738(3) yes
C5 S4 . 1.742(3) yes
C5 S3 . 1.737(3) yes
C4 C3 . 1.341(5) yes
C4 S4 . 1.746(3) yes
C4 S2 . 1.743(3) yes
C3 S3 . 1.748(3) yes
C3 S1 . 1.748(3) yes
C2a S2 . 1.841(16) yes
C2a C1a . 1.553(16) yes
C2a H2ab . 0.865 no
C2a H2ac . 0.945 no
C1b S1 . 1.831(12) yes
C1b C2b . 1.386(19) yes
C1b H2aa . 0.950 no
C1b H1ba . 0.957 no
C21 C21 5_755 1.563(8) yes
C21 O2 . 1.269(5) yes
C21 O1 . 1.225(5) yes
S7 C9a . 1.850(9) yes
S2 C2b . 1.735(16) yes
S1 C1a . 1.785(7) yes
Rh1 O3 . 2.024(2) yes
Rh1 O3 5_755 2.024(2) yes
Rh1 O5 5_755 2.010(2) yes
Rh1 O5 . 2.010(2) yes
Rh1 O2 5_755 2.020(3) yes
Rh1 O2 . 2.020(3) yes
O3 C22 . 1.281(5) yes
C22 O4 . 1.220(4) yes
C22 C23 . 1.560(5) yes
C23 O5 . 1.272(4) yes
C23 O6 . 1.225(5) yes
F1 C24 . 1.314(14) yes
C24 C25 5_655 1.384(9) yes
C24 C25 . 1.384(9) yes
C25 C26 . 1.347(11) yes
C25 H25 . 0.944 no
C26 C27 . 1.364(9) yes
C26 H26 . 0.950 no
C27 H27 . 0.968 no
O7 H7a . 0.839 no
O7 H7b 5_655 0.838(14) no
O7 H7b . 0.838(14) no
C9a H9bc . 0.950 no
C9a H9a . 0.950 no
C1a H1bb . 0.950 no
C1a H1a . 0.950 no
C2b H2ad . 0.950 no
C2b H2ae . 0.950 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 5_755 152.44(13) 0.972 2.451 3.342(8) yes
C11 H11a O2 8_455 131.14(10) 0.967 2.585 3.303(8) yes
O7 H7a O1 3_455 142.7(3) 0.839 2.263 2.974(8) yes
O7 H7a O1 7_655 142.7(3) 0.839 2.263 2.974(8) yes
O7 H7b O4 1_455 122(6) 0.838 2.446 2.973(8) yes
O7 H7b O6 1_455 163(7) 0.838 2.049 2.861(8) yes
C10 H10b O4 5_755 158.56(16) 0.950 2.436 3.338(8) yes
C9b H9bb O5 . 175.6(2) 0.943 2.469 3.410(8) yes
C9a H9bb O5 . 125.4(7) 1.117 2.469 3.246(8) yes
C9b H9bc O5 . 160.2(9) 1.027 2.426 3.410(8) yes
C9a H9bc O5 . 144.5(3) 0.950 2.426 3.246(8) yes
C2a H2ab O4 6_465 141.9(3) 0.865 2.536 3.261(8) yes
C2a H2ad O4 6_465 128(2) 0.960 2.586 3.261(8) yes
