#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:21:10 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242769.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_7242769
loop_
_publ_author_name
'Nakai, Hidetaka'
'Kajiwara, Yuu'
'Miyata, Seiya'
_publ_section_title
;
 Molecular motion in organometallic crystals: photoinduced 2π/5 rotation
 of n-hexyltetramethylcyclopentadienyl ligand
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3790
_journal_page_last               3793
_journal_paper_doi               10.1039/D1CE00093D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C32 H54 O4 Rh2 S2'
_chemical_formula_sum            'C32 H54 O4 Rh2 S2'
_chemical_formula_weight         772.71
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-10 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.7195(4)
_cell_length_b                   8.9435(2)
_cell_length_c                   37.5526(10)
_cell_measurement_reflns_used    19991
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      3.27
_cell_volume                     6622.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            63875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         2.403
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3200.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     371
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0181P)²+27.1429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7634
_reflns_number_total             9215
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00093d2.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
'Adding full bibliography for 7242769--7242770.cif.'
_cod_database_code               7242769
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+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_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
Rh1 Rh -0.05260(2) 0.45476(3) 0.16072(2) 0.00810(6) Uani 1 1 d . . . . .
Rh2 Rh 0.07791(2) 0.39892(3) 0.16451(2) 0.00793(6) Uani 1 1 d . . . . .
S1 S -0.02370(4) 0.69694(10) 0.17344(2) 0.01231(16) Uani 1 1 d . . . . .
S2 S 0.09184(4) 0.64739(10) 0.17595(2) 0.01183(16) Uani 1 1 d . . . . .
O1 O -0.03536(13) 0.8024(3) 0.14420(7) 0.0181(5) Uani 1 1 d . . . . .
O2 O -0.04593(13) 0.7490(3) 0.20836(8) 0.0205(6) Uani 1 1 d . . . . .
O3 O 0.12365(13) 0.7335(3) 0.14720(8) 0.0197(6) Uani 1 1 d . . . . .
O4 O 0.11667(14) 0.6819(3) 0.21166(7) 0.0200(6) Uani 1 1 d . . . . .
C1 C -0.11914(16) 0.2805(4) 0.13360(9) 0.0126(6) Uani 1 1 d . . . . .
C2 C -0.13934(16) 0.4281(4) 0.12272(9) 0.0126(6) Uani 1 1 d . . . . .
C3 C -0.16130(16) 0.5071(4) 0.15416(9) 0.0118(6) Uani 1 1 d . . . . .
C4 C -0.15409(16) 0.4077(4) 0.18404(9) 0.0125(6) Uani 1 1 d . . . . .
C5 C -0.12894(16) 0.2683(4) 0.17117(9) 0.0116(6) Uani 1 1 d . . . . .
C6 C -0.09896(18) 0.1554(4) 0.10927(10) 0.0167(7) Uani 1 1 d . . . . .
H6A H -0.0667 0.0886 0.1217 0.020 Uiso 1 1 calc R U . . .
H6B H -0.0758 0.1969 0.0881 0.020 Uiso 1 1 calc R U . . .
C7 C -0.14221(19) 0.4867(5) 0.08539(10) 0.0197(8) Uani 1 1 d . . . . .
H7A H -0.1877 0.4702 0.0756 0.024 Uiso 1 1 calc R U . . .
H7B H -0.1087 0.4343 0.0707 0.024 Uiso 1 1 calc R U . . .
H7C H -0.1322 0.5940 0.0854 0.024 Uiso 1 1 calc R U . . .
C8 C -0.18949(18) 0.6622(4) 0.15571(10) 0.0176(7) Uani 1 1 d . . . . .
H8A H -0.1768 0.7088 0.1784 0.021 Uiso 1 1 calc R U . . .
H8B H -0.2390 0.6582 0.1538 0.021 Uiso 1 1 calc R U . . .
H8C H -0.1711 0.7213 0.1360 0.021 Uiso 1 1 calc R U . . .
C9 C -0.17602(19) 0.4425(5) 0.22136(10) 0.0188(7) Uani 1 1 d . . . . .
H9A H -0.1585 0.3657 0.2376 0.023 Uiso 1 1 calc R U . . .
H9B H -0.2257 0.4439 0.2225 0.023 Uiso 1 1 calc R U . . .
H9C H -0.1582 0.5405 0.2284 0.023 Uiso 1 1 calc R U . . .
C10 C -0.11945(19) 0.1292(4) 0.19330(11) 0.0182(7) Uani 1 1 d . . . . .
H10A H -0.1635 0.0810 0.1971 0.022 Uiso 1 1 calc R U . . .
H10B H -0.0995 0.1561 0.2163 0.022 Uiso 1 1 calc R U . . .
H10C H -0.0891 0.0599 0.1808 0.022 Uiso 1 1 calc R U . . .
C11 C -0.1617(2) 0.0647(5) 0.09740(12) 0.0235(8) Uani 1 1 d . . . . .
H11A H -0.1864 0.0298 0.1188 0.028 Uiso 1 1 calc R U . . .
H11B H -0.1925 0.1310 0.0838 0.028 Uiso 1 1 calc R U . . .
C12 C -0.1437(2) -0.0698(5) 0.07445(11) 0.0245(8) Uani 1 1 d . . . . .
H12A H -0.1064 -0.1253 0.0861 0.029 Uiso 1 1 calc R U . . .
H12B H -0.1835 -0.1372 0.0734 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1226(2) -0.0314(5) 0.03691(11) 0.0278(9) Uani 1 1 d . . . . .
H13A H -0.0890 0.0507 0.0377 0.033 Uiso 1 1 calc R U . . .
H13B H -0.1627 0.0051 0.0236 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0919(3) -0.1643(5) 0.01701(12) 0.0317(10) Uani 1 1 d . . . . .
H14A H -0.0505 -0.1972 0.0297 0.038 Uiso 1 1 calc R U . . .
H14B H -0.1246 -0.2483 0.0175 0.038 Uiso 1 1 calc R U . . .
C15 C -0.0741(3) -0.1311(6) -0.02060(11) 0.0340(11) Uani 1 1 d . . . . .
H15A H -0.0417 -0.0481 -0.0214 0.041 Uiso 1 1 calc R U . . .
H15B H -0.1152 -0.1033 -0.0337 0.041 Uiso 1 1 calc R U . . .
H15C H -0.0537 -0.2198 -0.0315 0.041 Uiso 1 1 calc R U . . .
C16 C 0.16041(16) 0.2929(4) 0.13248(9) 0.0110(6) Uani 1 1 d . . . . .
C17 C 0.11407(16) 0.1758(4) 0.14257(9) 0.0106(6) Uani 1 1 d . . . . .
C18 C 0.11248(16) 0.1678(4) 0.18062(9) 0.0104(6) Uani 1 1 d . . . . .
C19 C 0.15763(16) 0.2799(4) 0.19448(9) 0.0109(6) Uani 1 1 d . . . . .
C20 C 0.18838(15) 0.3548(4) 0.16461(9) 0.0112(6) Uani 1 1 d . . . . .
C21 C 0.18067(17) 0.3366(4) 0.09539(10) 0.0147(7) Uani 1 1 d . . . . .
H21A H 0.1929 0.4439 0.0951 0.018 Uiso 1 1 calc R U . . .
H21B H 0.1415 0.3226 0.0793 0.018 Uiso 1 1 calc R U . . .
C22 C 0.07998(18) 0.0719(4) 0.11698(9) 0.0144(7) Uani 1 1 d . . . . .
H22A H 0.0454 0.0137 0.1296 0.017 Uiso 1 1 calc R U . . .
H22B H 0.1137 0.0040 0.1067 0.017 Uiso 1 1 calc R U . . .
H22C H 0.0586 0.1300 0.0979 0.017 Uiso 1 1 calc R U . . .
C23 C 0.07334(17) 0.0574(4) 0.20216(9) 0.0137(6) Uani 1 1 d . . . . .
H23A H 0.1006 -0.0330 0.2056 0.016 Uiso 1 1 calc R U . . .
H23B H 0.0313 0.0315 0.1896 0.016 Uiso 1 1 calc R U . . .
H23C H 0.0623 0.1011 0.2254 0.016 Uiso 1 1 calc R U . . .
C24 C 0.17418(18) 0.3102(4) 0.23252(9) 0.0155(7) Uani 1 1 d . . . . .
H24A H 0.2151 0.2546 0.2392 0.019 Uiso 1 1 calc R U . . .
H24B H 0.1362 0.2784 0.2476 0.019 Uiso 1 1 calc R U . . .
H24C H 0.1821 0.4175 0.2358 0.019 Uiso 1 1 calc R U . . .
C25 C 0.24313(17) 0.4695(4) 0.16685(10) 0.0161(7) Uani 1 1 d . . . . .
H25A H 0.2400 0.5368 0.1463 0.019 Uiso 1 1 calc R U . . .
H25B H 0.2874 0.4198 0.1668 0.019 Uiso 1 1 calc R U . . .
H25C H 0.2379 0.5272 0.1889 0.019 Uiso 1 1 calc R U . . .
C26 C 0.24091(18) 0.2446(5) 0.08142(10) 0.0175(7) Uani 1 1 d . . . . .
H26A H 0.2281 0.1376 0.0807 0.021 Uiso 1 1 calc R U . . .
H26B H 0.2796 0.2554 0.0980 0.021 Uiso 1 1 calc R U . . .
C27 C 0.2629(2) 0.2950(5) 0.04400(10) 0.0219(8) Uani 1 1 d . . . . .
H27A H 0.2222 0.2990 0.0285 0.026 Uiso 1 1 calc R U . . .
H27B H 0.2813 0.3977 0.0456 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3159(2) 0.1950(5) 0.02624(11) 0.0237(8) Uani 1 1 d . . . . .
H28A H 0.2977 0.0919 0.0249 0.028 Uiso 1 1 calc R U . . .
H28B H 0.3232 0.2304 0.0016 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3840(2) 0.1908(5) 0.04534(12) 0.0254(9) Uani 1 1 d . . . . .
H29A H 0.3774 0.1535 0.0699 0.030 Uiso 1 1 calc R U . . .
H29B H 0.4027 0.2933 0.0468 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4345(2) 0.0896(6) 0.02585(13) 0.0326(10) Uani 1 1 d . . . . .
H30A H 0.4443 0.1316 0.0023 0.039 Uiso 1 1 calc R U . . .
H30B H 0.4149 -0.0105 0.0231 0.039 Uiso 1 1 calc R U . . .
H30C H 0.4765 0.0830 0.0397 0.039 Uiso 1 1 calc R U . . .
C31 C 0.02090(16) 0.4692(4) 0.12192(9) 0.0120(6) Uani 1 1 d . . . . .
H31A H 0.0166 0.3963 0.1022 0.014 Uiso 1 1 calc R U . . .
H31B H 0.0309 0.5715 0.1133 0.014 Uiso 1 1 calc R U . . .
C32 C 0.00648(16) 0.4082(4) 0.20427(9) 0.0111(6) Uani 1 1 d . . . . .
H32A H -0.0033 0.3119 0.2162 0.013 Uiso 1 1 calc R U . . .
H32B H 0.0120 0.4915 0.2214 0.013 Uiso 1 1 calc R U . . .
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)
;
Rh Rh -1.1178 0.9187
;
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
C32 Rh1 C31 100.20(13) . . ?
C32 Rh1 C3 133.11(13) . . ?
C31 Rh1 C3 126.25(13) . . ?
C32 Rh1 C4 99.13(13) . . ?
C31 Rh1 C4 157.46(13) . . ?
C3 Rh1 C4 37.86(12) . . ?
C32 Rh1 C2 156.95(13) . . ?
C31 Rh1 C2 95.36(12) . . ?
C3 Rh1 C2 37.84(12) . . ?
C4 Rh1 C2 62.86(12) . . ?
C32 Rh1 C1 123.03(14) . . ?
C31 Rh1 C1 97.58(13) . . ?
C3 Rh1 C1 62.34(12) . . ?
C4 Rh1 C1 61.87(12) . . ?
C2 Rh1 C1 37.11(12) . . ?
C32 Rh1 C5 95.12(13) . . ?
C31 Rh1 C5 129.21(13) . . ?
C3 Rh1 C5 62.18(12) . . ?
C4 Rh1 C5 36.90(12) . . ?
C2 Rh1 C5 61.84(12) . . ?
C1 Rh1 C5 36.53(12) . . ?
C32 Rh1 S1 83.35(10) . . ?
C31 Rh1 S1 85.02(10) . . ?
C3 Rh1 S1 93.70(9) . . ?
C4 Rh1 S1 108.69(10) . . ?
C2 Rh1 S1 115.06(9) . . ?
C1 Rh1 S1 152.10(9) . . ?
C5 Rh1 S1 145.08(9) . . ?
C32 Rh1 Rh2 50.30(9) . . ?
C31 Rh1 Rh2 50.23(9) . . ?
C3 Rh1 Rh2 176.45(9) . . ?
C4 Rh1 Rh2 145.54(9) . . ?
C2 Rh1 Rh2 139.71(9) . . ?
C1 Rh1 Rh2 117.32(8) . . ?
C5 Rh1 Rh2 119.90(9) . . ?
S1 Rh1 Rh2 85.67(2) . . ?
C31 Rh2 C32 100.28(13) . . ?
C31 Rh2 C19 159.18(13) . . ?
C32 Rh2 C19 97.89(13) . . ?
C31 Rh2 C20 126.49(13) . . ?
C32 Rh2 C20 132.89(13) . . ?
C19 Rh2 C20 38.02(12) . . ?
C31 Rh2 C16 96.26(13) . . ?
C32 Rh2 C16 155.19(13) . . ?
C19 Rh2 C16 63.34(12) . . ?
C20 Rh2 C16 37.70(12) . . ?
C31 Rh2 C18 130.82(13) . . ?
C32 Rh2 C18 92.82(13) . . ?
C19 Rh2 C18 37.56(12) . . ?
C20 Rh2 C18 62.58(12) . . ?
C16 Rh2 C18 62.37(12) . . ?
C31 Rh2 C17 99.09(13) . . ?
C32 Rh2 C17 120.92(13) . . ?
C19 Rh2 C17 62.49(12) . . ?
C20 Rh2 C17 62.32(12) . . ?
C16 Rh2 C17 37.27(12) . . ?
C18 Rh2 C17 36.81(12) . . ?
C31 Rh2 S2 85.10(10) . . ?
C32 Rh2 S2 84.61(10) . . ?
C19 Rh2 S2 106.74(9) . . ?
C20 Rh2 S2 93.15(9) . . ?
C16 Rh2 S2 115.30(9) . . ?
C18 Rh2 S2 143.61(9) . . ?
C17 Rh2 S2 152.37(9) . . ?
C31 Rh2 Rh1 50.43(9) . . ?
C32 Rh2 Rh1 50.18(9) . . ?
C19 Rh2 Rh1 144.85(9) . . ?
C20 Rh2 Rh1 176.91(9) . . ?
C16 Rh2 Rh1 139.93(9) . . ?
C18 Rh2 Rh1 118.97(8) . . ?
C17 Rh2 Rh1 117.05(8) . . ?
S2 Rh2 Rh1 86.73(2) . . ?
O2 S1 O1 114.89(17) . . ?
O2 S1 Rh1 114.49(12) . . ?
O1 S1 Rh1 114.41(12) . . ?
O2 S1 S2 108.61(12) . . ?
O1 S1 S2 107.89(11) . . ?
Rh1 S1 S2 94.14(4) . . ?
O4 S2 O3 114.92(17) . . ?
O4 S2 Rh2 114.80(12) . . ?
O3 S2 Rh2 115.10(12) . . ?
O4 S2 S1 109.02(12) . . ?
O3 S2 S1 106.82(11) . . ?
Rh2 S2 S1 93.45(4) . . ?
C5 C1 C2 108.3(3) . . ?
C5 C1 C6 125.5(3) . . ?
C2 C1 C6 125.9(3) . . ?
C5 C1 Rh1 71.87(19) . . ?
C2 C1 Rh1 70.04(19) . . ?
C6 C1 Rh1 129.1(2) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 C7 126.7(3) . . ?
C3 C2 C7 125.7(3) . . ?
C1 C2 Rh1 72.85(19) . . ?
C3 C2 Rh1 69.86(18) . . ?
C7 C2 Rh1 126.0(2) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 C8 125.4(3) . . ?
C2 C3 C8 126.7(3) . . ?
C4 C3 Rh1 71.71(18) . . ?
C2 C3 Rh1 72.30(18) . . ?
C8 C3 Rh1 123.6(2) . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 C9 126.7(3) . . ?
C3 C4 C9 124.9(3) . . ?
C5 C4 Rh1 73.70(19) . . ?
C3 C4 Rh1 70.43(18) . . ?
C9 C4 Rh1 126.0(2) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 C10 125.3(3) . . ?
C1 C5 C10 126.2(3) . . ?
C4 C5 Rh1 69.41(18) . . ?
C1 C5 Rh1 71.60(19) . . ?
C10 C5 Rh1 128.0(2) . . ?
C1 C6 C11 110.8(3) . . ?
C1 C6 H6A 109.5 . . ?
C11 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C11 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 113.1(3) . . ?
C12 C11 H11A 109.0 . . ?
C6 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 114.4(4) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 112.9(4) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 113.7(4) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 107.6(3) . . ?
C20 C16 C21 125.2(3) . . ?
C17 C16 C21 127.0(3) . . ?
C20 C16 Rh2 70.39(18) . . ?
C17 C16 Rh2 72.86(18) . . ?
C21 C16 Rh2 125.7(2) . . ?
C18 C17 C16 108.2(3) . . ?
C18 C17 C22 126.9(3) . . ?
C16 C17 C22 124.6(3) . . ?
C18 C17 Rh2 71.05(19) . . ?
C16 C17 Rh2 69.87(18) . . ?
C22 C17 Rh2 129.6(2) . . ?
C17 C18 C19 108.2(3) . . ?
C17 C18 C23 125.9(3) . . ?
C19 C18 C23 125.8(3) . . ?
C17 C18 Rh2 72.15(19) . . ?
C19 C18 Rh2 69.24(18) . . ?
C23 C18 Rh2 126.5(2) . . ?
C18 C19 C20 107.6(3) . . ?
C18 C19 C24 127.5(3) . . ?
C20 C19 C24 124.8(3) . . ?
C18 C19 Rh2 73.20(18) . . ?
C20 C19 Rh2 71.26(18) . . ?
C24 C19 Rh2 123.9(2) . . ?
C16 C20 C19 108.3(3) . . ?
C16 C20 C25 126.1(3) . . ?
C19 C20 C25 125.5(3) . . ?
C16 C20 Rh2 71.91(18) . . ?
C19 C20 Rh2 70.72(18) . . ?
C25 C20 Rh2 126.1(2) . . ?
C16 C21 C26 112.6(3) . . ?
C16 C21 H21A 109.1 . . ?
C26 C21 H21A 109.1 . . ?
C16 C21 H21B 109.1 . . ?
C26 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 C27 111.9(3) . . ?
C21 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C21 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 114.8(3) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 114.3(4) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 111.3(4) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Rh2 C31 Rh1 79.34(12) . . ?
Rh2 C31 H31A 115.4 . . ?
Rh1 C31 H31A 115.4 . . ?
Rh2 C31 H31B 115.4 . . ?
Rh1 C31 H31B 115.4 . . ?
H31A C31 H31B 112.4 . . ?
Rh1 C32 Rh2 79.51(12) . . ?
Rh1 C32 H32A 115.3 . . ?
Rh2 C32 H32A 115.3 . . ?
Rh1 C32 H32B 115.3 . . ?
Rh2 C32 H32B 115.3 . . ?
H32A C32 H32B 112.4 . . ?
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
Rh1 C32 2.051(3) . ?
Rh1 C31 2.059(3) . ?
Rh1 C3 2.208(3) . ?
Rh1 C4 2.225(3) . ?
Rh1 C2 2.240(3) . ?
Rh1 C1 2.277(3) . ?
Rh1 C5 2.281(3) . ?
Rh1 S1 2.2901(9) . ?
Rh1 Rh2 2.6255(3) . ?
Rh2 C31 2.053(3) . ?
Rh2 C32 2.054(3) . ?
Rh2 C19 2.207(3) . ?
Rh2 C20 2.214(3) . ?
Rh2 C16 2.234(3) . ?
Rh2 C18 2.259(3) . ?
Rh2 C17 2.274(3) . ?
Rh2 S2 2.2799(9) . ?
S1 O2 1.459(3) . ?
S1 O1 1.466(3) . ?
S1 S2 2.3228(11) . ?
S2 O4 1.460(3) . ?
S2 O3 1.467(3) . ?
C1 C5 1.429(5) . ?
C1 C2 1.438(5) . ?
C1 C6 1.498(5) . ?
C2 C3 1.442(5) . ?
C2 C7 1.498(5) . ?
C3 C4 1.438(5) . ?
C3 C8 1.496(5) . ?
C4 C5 1.427(5) . ?
C4 C9 1.499(5) . ?
C5 C10 1.508(5) . ?
C6 C11 1.545(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.509(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.486(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.437(5) . ?
C16 C17 1.441(5) . ?
C16 C21 1.501(5) . ?
C17 C18 1.431(5) . ?
C17 C22 1.496(5) . ?
C18 C19 1.439(5) . ?
C18 C23 1.492(5) . ?
C19 C20 1.440(5) . ?
C19 C24 1.490(5) . ?
C20 C25 1.492(5) . ?
C21 C26 1.537(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.538(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.523(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.532(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
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
C5 C1 C2 C3 0.4(4) . . . . ?
C6 C1 C2 C3 173.9(3) . . . . ?
Rh1 C1 C2 C3 -61.7(2) . . . . ?
C5 C1 C2 C7 -175.4(3) . . . . ?
C6 C1 C2 C7 -1.9(6) . . . . ?
Rh1 C1 C2 C7 122.5(3) . . . . ?
C5 C1 C2 Rh1 62.1(2) . . . . ?
C6 C1 C2 Rh1 -124.4(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C7 C2 C3 C4 176.2(3) . . . . ?
Rh1 C2 C3 C4 -63.3(2) . . . . ?
C1 C2 C3 C8 -177.3(3) . . . . ?
C7 C2 C3 C8 -1.4(5) . . . . ?
Rh1 C2 C3 C8 119.1(3) . . . . ?
C1 C2 C3 Rh1 63.6(2) . . . . ?
C7 C2 C3 Rh1 -120.5(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C8 C3 C4 C5 176.8(3) . . . . ?
Rh1 C3 C4 C5 -64.6(2) . . . . ?
C2 C3 C4 C9 -175.4(3) . . . . ?
C8 C3 C4 C9 2.2(5) . . . . ?
Rh1 C3 C4 C9 120.9(3) . . . . ?
C2 C3 C4 Rh1 63.7(2) . . . . ?
C8 C3 C4 Rh1 -118.7(3) . . . . ?
C3 C4 C5 C1 1.1(4) . . . . ?
C9 C4 C5 C1 175.5(3) . . . . ?
Rh1 C4 C5 C1 -61.3(2) . . . . ?
C3 C4 C5 C10 -174.8(3) . . . . ?
C9 C4 C5 C10 -0.4(5) . . . . ?
Rh1 C4 C5 C10 122.7(3) . . . . ?
C3 C4 C5 Rh1 62.5(2) . . . . ?
C9 C4 C5 Rh1 -123.1(3) . . . . ?
C2 C1 C5 C4 -0.9(4) . . . . ?
C6 C1 C5 C4 -174.5(3) . . . . ?
Rh1 C1 C5 C4 60.0(2) . . . . ?
C2 C1 C5 C10 175.0(3) . . . . ?
C6 C1 C5 C10 1.4(5) . . . . ?
Rh1 C1 C5 C10 -124.2(3) . . . . ?
C2 C1 C5 Rh1 -60.9(2) . . . . ?
C6 C1 C5 Rh1 125.6(3) . . . . ?
C5 C1 C6 C11 84.7(4) . . . . ?
C2 C1 C6 C11 -87.7(4) . . . . ?
Rh1 C1 C6 C11 179.7(3) . . . . ?
C1 C6 C11 C12 -176.5(3) . . . . ?
C6 C11 C12 C13 -73.8(5) . . . . ?
C11 C12 C13 C14 168.7(4) . . . . ?
C12 C13 C14 C15 176.9(4) . . . . ?
C20 C16 C17 C18 1.2(4) . . . . ?
C21 C16 C17 C18 176.9(3) . . . . ?
Rh2 C16 C17 C18 -61.0(2) . . . . ?
C20 C16 C17 C22 -173.0(3) . . . . ?
C21 C16 C17 C22 2.7(5) . . . . ?
Rh2 C16 C17 C22 124.8(3) . . . . ?
C20 C16 C17 Rh2 62.2(2) . . . . ?
C21 C16 C17 Rh2 -122.1(3) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C22 C17 C18 C19 174.1(3) . . . . ?
Rh2 C17 C18 C19 -60.1(2) . . . . ?
C16 C17 C18 C23 -177.2(3) . . . . ?
C22 C17 C18 C23 -3.2(6) . . . . ?
Rh2 C17 C18 C23 122.6(3) . . . . ?
C16 C17 C18 Rh2 60.2(2) . . . . ?
C22 C17 C18 Rh2 -125.7(3) . . . . ?
C17 C18 C19 C20 -1.4(4) . . . . ?
C23 C18 C19 C20 175.9(3) . . . . ?
Rh2 C18 C19 C20 -63.4(2) . . . . ?
C17 C18 C19 C24 -177.9(3) . . . . ?
C23 C18 C19 C24 -0.6(5) . . . . ?
Rh2 C18 C19 C24 120.1(3) . . . . ?
C17 C18 C19 Rh2 62.0(2) . . . . ?
C23 C18 C19 Rh2 -120.7(3) . . . . ?
C17 C16 C20 C19 -2.1(4) . . . . ?
C21 C16 C20 C19 -177.8(3) . . . . ?
Rh2 C16 C20 C19 61.7(2) . . . . ?
C17 C16 C20 C25 174.2(3) . . . . ?
C21 C16 C20 C25 -1.5(5) . . . . ?
Rh2 C16 C20 C25 -122.0(3) . . . . ?
C17 C16 C20 Rh2 -63.8(2) . . . . ?
C21 C16 C20 Rh2 120.4(3) . . . . ?
C18 C19 C20 C16 2.2(4) . . . . ?
C24 C19 C20 C16 178.8(3) . . . . ?
Rh2 C19 C20 C16 -62.5(2) . . . . ?
C18 C19 C20 C25 -174.2(3) . . . . ?
C24 C19 C20 C25 2.4(5) . . . . ?
Rh2 C19 C20 C25 121.2(3) . . . . ?
C18 C19 C20 Rh2 64.7(2) . . . . ?
C24 C19 C20 Rh2 -118.7(3) . . . . ?
C20 C16 C21 C26 88.1(4) . . . . ?
C17 C16 C21 C26 -86.9(4) . . . . ?
Rh2 C16 C21 C26 178.1(2) . . . . ?
C16 C21 C26 C27 -177.7(3) . . . . ?
C21 C26 C27 C28 -171.9(3) . . . . ?
C26 C27 C28 C29 -64.0(5) . . . . ?
C27 C28 C29 C30 -179.5(4) . . . . ?
