#------------------------------------------------------------------------------
#$Date: 2022-01-07 01:38:09 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244158.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_7244158
loop_
_publ_author_name
'Kajiwara, Yuu'
'Nakai, Hidetaka'
_publ_section_title
;
 Crystal polymorphism and crystalline-state photochromism of a rhodium
 dithionite complex with n-methoxypropyl moieties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01613J
_journal_year                    2022
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C28 H46 O6 Rh2 S2'
_chemical_formula_sum            'C28 H46 O6 Rh2 S2'
_chemical_formula_weight         748.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-12-04 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.144(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.0065(6)
_cell_length_b                   26.2353(11)
_cell_length_c                   10.1974(3)
_cell_measurement_reflns_used    8051
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.20
_cell_measurement_theta_min      3.43
_cell_volume                     3140.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_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  0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17561
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.235
_diffrn_reflns_theta_min         3.047
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details
;
 Flack x determined using 3051 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0449P)²+1.3409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.711
_reflns_number_gt                7454
_reflns_number_total             8228
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce01613j2.cif
_cod_data_source_block           sample5
_cod_database_code               7244158
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+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_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 0.34498(3) 0.38594(2) -0.06965(3) 0.03423(9) Uani 1 1 d . . . . .
Rh2 Rh 0.41732(3) 0.31380(2) 0.10710(3) 0.03329(8) Uani 1 1 d . . . . .
S1 S 0.16906(14) 0.38747(6) -0.0171(2) 0.0608(4) Uani 1 1 d . . . . .
S2 S 0.24436(12) 0.31014(6) 0.16709(16) 0.0540(3) Uani 1 1 d . . . . .
O1 O 0.1525(5) 0.4319(2) 0.0585(7) 0.0844(18) Uani 1 1 d . . . . .
O2 O 0.0813(9) 0.3632(5) -0.0935(11) 0.067(3) Uani 0.45 1 d . . P . .
O3 O 0.2393(5) 0.3356(3) 0.2876(5) 0.0667(14) Uani 0.86 1 d . . P . .
O4 O 0.1886(5) 0.2619(3) 0.1437(6) 0.0905(19) Uani 1 1 d . . . . .
O5 O 0.182(2) 0.3618(11) 0.149(3) 0.049(7) Uani 0.14 1 d . . P . .
O6 O 0.1429(6) 0.3354(3) 0.0459(9) 0.0542(18) Uani 0.55 1 d . . P . .
O7 O 0.7270(5) 0.5437(2) 0.0809(7) 0.0852(16) Uani 1 1 d . . . . .
O8 O 0.9084(5) 0.3909(2) 0.2852(6) 0.0809(16) Uani 1 1 d . . . . .
C1 C 0.4679(5) 0.4429(2) -0.1301(5) 0.0455(11) Uani 1 1 d . . . . .
C2 C 0.3580(6) 0.4655(2) -0.1404(6) 0.0507(13) Uani 1 1 d . . . . .
C3 C 0.2794(6) 0.4381(2) -0.2421(6) 0.0515(13) Uani 1 1 d . . . . .
C4 C 0.3415(6) 0.3983(2) -0.2894(5) 0.0509(13) Uani 1 1 d . . . . .
C5 C 0.4574(5) 0.4016(2) -0.2222(5) 0.0471(12) Uani 1 1 d . . . . .
C6 C 0.5757(6) 0.4633(3) -0.0468(7) 0.0596(16) Uani 1 1 d . . . . .
H6A H 0.6296 0.4355 -0.0228 0.072 Uiso 1 1 calc R U . . .
H6B H 0.5602 0.4774 0.0354 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3270(9) 0.5125(2) -0.0723(10) 0.074(2) Uani 1 1 d . . . . .
H7A H 0.3943 0.5266 -0.0163 0.089 Uiso 1 1 calc R U . . .
H7B H 0.2732 0.5039 -0.0183 0.089 Uiso 1 1 calc R U . . .
H7C H 0.2938 0.5371 -0.1388 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1576(7) 0.4519(3) -0.2948(9) 0.078(2) Uani 1 1 d . . . . .
H8A H 0.1527 0.4762 -0.3661 0.094 Uiso 1 1 calc R U . . .
H8B H 0.1265 0.4665 -0.2240 0.094 Uiso 1 1 calc R U . . .
H8C H 0.1153 0.4219 -0.3282 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2924(9) 0.3629(3) -0.4012(7) 0.081(2) Uani 1 1 d . . . . .
H9A H 0.2994 0.3777 -0.4851 0.097 Uiso 1 1 calc R U . . .
H9B H 0.2134 0.3570 -0.4016 0.097 Uiso 1 1 calc R U . . .
H9C H 0.3328 0.3311 -0.3888 0.097 Uiso 1 1 calc R U . . .
C10 C 0.5522(7) 0.3704(3) -0.2562(7) 0.0658(17) Uani 1 1 d . . . . .
H10A H 0.5262 0.3361 -0.2768 0.079 Uiso 1 1 calc R U . . .
H10B H 0.6157 0.3700 -0.1811 0.079 Uiso 1 1 calc R U . . .
H10C H 0.5754 0.3850 -0.3326 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6282(7) 0.5042(3) -0.1201(8) 0.0671(17) Uani 1 1 d . . . . .
H11A H 0.6388 0.4907 -0.2053 0.080 Uiso 1 1 calc R U . . .
H11B H 0.5764 0.5329 -0.1387 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7420(7) 0.5224(3) -0.0393(9) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.7945 0.4939 -0.0209 0.091 Uiso 1 1 calc R U . . .
H12B H 0.7741 0.5476 -0.0903 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8293(10) 0.5592(5) 0.1639(15) 0.122(4) Uani 1 1 d . . . . .
H13A H 0.8680 0.5301 0.2091 0.147 Uiso 1 1 calc R U . . .
H13B H 0.8136 0.5831 0.2290 0.147 Uiso 1 1 calc R U . . .
H13C H 0.8766 0.5751 0.1106 0.147 Uiso 1 1 calc R U . . .
C14 C 0.6093(4) 0.3046(2) 0.1587(5) 0.0421(10) Uani 1 1 d . . . . .
C15 C 0.5672(5) 0.3041(2) 0.2799(5) 0.0442(11) Uani 1 1 d . . . . .
C16 C 0.4946(5) 0.2612(2) 0.2746(5) 0.0458(11) Uani 1 1 d . . . . .
C17 C 0.4891(5) 0.2358(2) 0.1488(6) 0.0461(11) Uani 1 1 d . . . . .
C18 C 0.5622(5) 0.2621(2) 0.0783(5) 0.0433(10) Uani 1 1 d . . . . .
C19 C 0.6999(5) 0.3395(3) 0.1313(7) 0.0533(14) Uani 1 1 d . . . . .
H19A H 0.6938 0.3722 0.1736 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6893 0.3450 0.0354 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6023(7) 0.3388(3) 0.3978(7) 0.0663(17) Uani 1 1 d . . . . .
H20A H 0.5361 0.3551 0.4174 0.080 Uiso 1 1 calc R U . . .
H20B H 0.6537 0.3642 0.3774 0.080 Uiso 1 1 calc R U . . .
H20C H 0.6396 0.3193 0.4742 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4390(6) 0.2442(3) 0.3861(7) 0.0671(18) Uani 1 1 d . . . . .
H21A H 0.4080 0.2733 0.4232 0.081 Uiso 1 1 calc R U . . .
H21B H 0.4946 0.2280 0.4549 0.081 Uiso 1 1 calc R U . . .
H21C H 0.3790 0.2206 0.3516 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4286(8) 0.1867(2) 0.1105(11) 0.0703(19) Uani 1 1 d . . . . .
H22A H 0.4296 0.1789 0.0188 0.084 Uiso 1 1 calc R U . . .
H22B H 0.3512 0.1895 0.1208 0.084 Uiso 1 1 calc R U . . .
H22C H 0.4662 0.1599 0.1674 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5901(6) 0.2454(3) -0.0515(6) 0.0600(16) Uani 1 1 d . . . . .
H23A H 0.5333 0.2218 -0.0954 0.072 Uiso 1 1 calc R U . . .
H23B H 0.6634 0.2292 -0.0342 0.072 Uiso 1 1 calc R U . . .
H23C H 0.5913 0.2746 -0.1081 0.072 Uiso 1 1 calc R U . . .
C24 C 0.8192(5) 0.3167(3) 0.1856(7) 0.0571(14) Uani 1 1 d . . . . .
H24A H 0.8225 0.3042 0.2758 0.069 Uiso 1 1 calc R U . . .
H24B H 0.8300 0.2878 0.1302 0.069 Uiso 1 1 calc R U . . .
C25 C 0.9148(5) 0.3537(3) 0.1885(8) 0.0645(17) Uani 1 1 d . . . . .
H25A H 0.9873 0.3361 0.2112 0.077 Uiso 1 1 calc R U . . .
H25B H 0.9082 0.3694 0.1012 0.077 Uiso 1 1 calc R U . . .
C26 C 1.0012(8) 0.4244(4) 0.3053(12) 0.096(3) Uani 1 1 d . . . . .
H26A H 1.0706 0.4055 0.3332 0.115 Uiso 1 1 calc R U . . .
H26B H 0.9940 0.4488 0.3735 0.115 Uiso 1 1 calc R U . . .
H26C H 1.0026 0.4420 0.2231 0.115 Uiso 1 1 calc R U . . .
C27 C 0.4103(6) 0.3912(2) 0.1307(6) 0.0434(12) Uani 1 1 d . . . . .
H27A H 0.3573 0.4028 0.1841 0.052 Uiso 1 1 calc R U . . .
H27B H 0.4836 0.4081 0.1551 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3280(6) 0.30859(19) -0.0873(6) 0.0425(12) Uani 1 1 d . . . . .
H28A H 0.3686 0.2928 -0.1494 0.051 Uiso 1 1 calc R U . . .
H28B H 0.2507 0.2959 -0.0982 0.051 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)
;
Rh Rh -1.1178 0.9187
;
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)
;
O O 0.0106 0.0060
;
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
C27 Rh1 C28 99.5(2) . . ?
C27 Rh1 C2 102.9(2) . . ?
C28 Rh1 C2 156.3(2) . . ?
C27 Rh1 C3 138.3(2) . . ?
C28 Rh1 C3 121.7(2) . . ?
C2 Rh1 C3 37.7(2) . . ?
C27 Rh1 C4 155.7(2) . . ?
C28 Rh1 C4 94.3(2) . . ?
C2 Rh1 C4 62.0(2) . . ?
C3 Rh1 C4 36.9(2) . . ?
C27 Rh1 C1 95.3(2) . . ?
C28 Rh1 C1 133.4(2) . . ?
C2 Rh1 C1 37.0(2) . . ?
C3 Rh1 C1 61.7(2) . . ?
C4 Rh1 C1 60.9(2) . . ?
C27 Rh1 S1 86.74(19) . . ?
C28 Rh1 S1 87.6(2) . . ?
C2 Rh1 S1 101.02(17) . . ?
C3 Rh1 S1 89.08(18) . . ?
C4 Rh1 S1 113.91(18) . . ?
C1 Rh1 S1 137.39(15) . . ?
C27 Rh1 C5 120.7(2) . . ?
C28 Rh1 C5 100.3(2) . . ?
C2 Rh1 C5 61.4(2) . . ?
C3 Rh1 C5 61.2(2) . . ?
C4 Rh1 C5 36.3(2) . . ?
C1 Rh1 C5 36.22(18) . . ?
S1 Rh1 C5 149.07(16) . . ?
C27 Rh1 Rh2 50.08(15) . . ?
C28 Rh1 Rh2 50.12(16) . . ?
C2 Rh1 Rh2 149.45(17) . . ?
C3 Rh1 Rh2 171.60(18) . . ?
C4 Rh1 Rh2 135.92(16) . . ?
C1 Rh1 Rh2 121.24(15) . . ?
S1 Rh1 Rh2 92.30(5) . . ?
C5 Rh1 Rh2 115.80(15) . . ?
C27 Rh2 C28 98.8(2) . . ?
C27 Rh2 C17 155.9(2) . . ?
C28 Rh2 C17 103.1(2) . . ?
C27 Rh2 C16 122.8(2) . . ?
C28 Rh2 C16 138.2(2) . . ?
C17 Rh2 C16 37.5(2) . . ?
C27 Rh2 C15 93.8(2) . . ?
C28 Rh2 C15 156.6(2) . . ?
C17 Rh2 C15 62.2(2) . . ?
C16 Rh2 C15 36.8(2) . . ?
C27 Rh2 C14 98.2(2) . . ?
C28 Rh2 C14 121.1(2) . . ?
C17 Rh2 C14 61.6(2) . . ?
C16 Rh2 C14 61.3(2) . . ?
C15 Rh2 C14 36.88(19) . . ?
C27 Rh2 C18 131.2(2) . . ?
C28 Rh2 C18 95.4(2) . . ?
C17 Rh2 C18 36.9(2) . . ?
C16 Rh2 C18 61.7(2) . . ?
C15 Rh2 C18 61.73(19) . . ?
C14 Rh2 C18 36.7(2) . . ?
C27 Rh2 S2 87.01(18) . . ?
C28 Rh2 S2 86.33(19) . . ?
C17 Rh2 S2 104.28(16) . . ?
C16 Rh2 S2 91.39(15) . . ?
C15 Rh2 S2 114.03(15) . . ?
C14 Rh2 S2 150.42(14) . . ?
C18 Rh2 S2 140.56(15) . . ?
C27 Rh2 Rh1 49.60(16) . . ?
C28 Rh2 Rh1 49.88(14) . . ?
C17 Rh2 Rh1 148.28(15) . . ?
C16 Rh2 Rh1 171.66(16) . . ?
C15 Rh2 Rh1 135.32(14) . . ?
C14 Rh2 Rh1 114.10(14) . . ?
C18 Rh2 Rh1 119.46(13) . . ?
S2 Rh2 Rh1 91.49(4) . . ?
O2 S1 O1 121.4(7) . . ?
O2 S1 O6 67.8(6) . . ?
O1 S1 O6 115.2(4) . . ?
O2 S1 O5 105.8(12) . . ?
O1 S1 O5 78.1(10) . . ?
O6 S1 O5 43.4(11) . . ?
O2 S1 Rh1 120.7(6) . . ?
O1 S1 Rh1 112.3(3) . . ?
O6 S1 Rh1 110.8(3) . . ?
O5 S1 Rh1 108.2(8) . . ?
O3 S2 O4 117.4(4) . . ?
O3 S2 O5 65.3(12) . . ?
O4 S2 O5 124.1(12) . . ?
O3 S2 O6 107.3(4) . . ?
O4 S2 O6 89.1(4) . . ?
O5 S2 O6 45.9(13) . . ?
O3 S2 Rh2 114.9(3) . . ?
O4 S2 Rh2 114.4(3) . . ?
O5 S2 Rh2 112.0(9) . . ?
O6 S2 Rh2 110.2(3) . . ?
S1 O2 O6 63.0(5) . . ?
S2 O3 O5 61.2(11) . . ?
O6 O5 S2 72.9(15) . . ?
O6 O5 O3 121(2) . . ?
S2 O5 O3 53.5(9) . . ?
O6 O5 S1 58.7(12) . . ?
S2 O5 S1 113.0(16) . . ?
O3 O5 S1 159.2(15) . . ?
O5 O6 S1 77.9(12) . . ?
O5 O6 O2 120.0(14) . . ?
S1 O6 O2 49.2(5) . . ?
O5 O6 S2 61.2(12) . . ?
S1 O6 S2 117.9(5) . . ?
O2 O6 S2 160.8(6) . . ?
C12 O7 C13 113.0(8) . . ?
C26 O8 C25 112.4(6) . . ?
C5 C1 C2 108.3(5) . . ?
C5 C1 C6 126.6(6) . . ?
C2 C1 C6 124.8(5) . . ?
C5 C1 Rh1 72.8(3) . . ?
C2 C1 Rh1 69.5(3) . . ?
C6 C1 Rh1 128.0(4) . . ?
C1 C2 C3 107.6(5) . . ?
C1 C2 C7 128.4(6) . . ?
C3 C2 C7 123.7(7) . . ?
C1 C2 Rh1 73.5(3) . . ?
C3 C2 Rh1 71.7(3) . . ?
C7 C2 Rh1 125.5(4) . . ?
C4 C3 C2 107.4(5) . . ?
C4 C3 C8 126.8(7) . . ?
C2 C3 C8 125.6(7) . . ?
C4 C3 Rh1 72.3(3) . . ?
C2 C3 Rh1 70.7(3) . . ?
C8 C3 Rh1 126.0(5) . . ?
C5 C4 C3 108.8(5) . . ?
C5 C4 C9 126.6(7) . . ?
C3 C4 C9 124.4(7) . . ?
C5 C4 Rh1 73.6(3) . . ?
C3 C4 Rh1 70.8(3) . . ?
C9 C4 Rh1 126.2(5) . . ?
C4 C5 C1 107.9(5) . . ?
C4 C5 C10 124.8(6) . . ?
C1 C5 C10 127.0(6) . . ?
C4 C5 Rh1 70.2(3) . . ?
C1 C5 Rh1 70.9(3) . . ?
C10 C5 Rh1 129.8(4) . . ?
C1 C6 C11 111.9(6) . . ?
C1 C6 H6A 109.2 . . ?
C11 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C11 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
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 112.0(6) . . ?
C12 C11 H11A 109.2 . . ?
C6 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C6 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O7 C12 C11 109.7(6) . . ?
O7 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O7 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O7 C13 H13A 109.5 . . ?
O7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C15 108.6(5) . . ?
C18 C14 C19 126.0(5) . . ?
C15 C14 C19 124.9(5) . . ?
C18 C14 Rh2 71.9(3) . . ?
C15 C14 Rh2 71.0(3) . . ?
C19 C14 Rh2 129.6(4) . . ?
C16 C15 C14 107.5(5) . . ?
C16 C15 C20 125.4(6) . . ?
C14 C15 C20 126.7(6) . . ?
C16 C15 Rh2 71.1(3) . . ?
C14 C15 Rh2 72.1(3) . . ?
C20 C15 Rh2 127.1(4) . . ?
C15 C16 C17 108.4(5) . . ?
C15 C16 C21 125.1(6) . . ?
C17 C16 C21 126.4(6) . . ?
C15 C16 Rh2 72.1(3) . . ?
C17 C16 Rh2 70.8(3) . . ?
C21 C16 Rh2 125.5(4) . . ?
C18 C17 C16 107.9(5) . . ?
C18 C17 C22 127.2(6) . . ?
C16 C17 C22 124.4(6) . . ?
C18 C17 Rh2 73.3(3) . . ?
C16 C17 Rh2 71.7(3) . . ?
C22 C17 Rh2 126.7(5) . . ?
C17 C18 C14 107.5(5) . . ?
C17 C18 C23 125.5(5) . . ?
C14 C18 C23 126.9(5) . . ?
C17 C18 Rh2 69.8(3) . . ?
C14 C18 Rh2 71.4(3) . . ?
C23 C18 Rh2 127.4(4) . . ?
C14 C19 C24 110.7(5) . . ?
C14 C19 H19A 109.5 . . ?
C24 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C24 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?
C25 C24 C19 113.9(6) . . ?
C25 C24 H24A 108.8 . . ?
C19 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C19 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O8 C25 C24 108.1(5) . . ?
O8 C25 H25A 110.1 . . ?
C24 C25 H25A 110.1 . . ?
O8 C25 H25B 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Rh1 C27 Rh2 80.32(19) . . ?
Rh1 C27 H27A 115.2 . . ?
Rh2 C27 H27A 115.2 . . ?
Rh1 C27 H27B 115.2 . . ?
Rh2 C27 H27B 115.2 . . ?
H27A C27 H27B 112.2 . . ?
Rh1 C28 Rh2 80.0(2) . . ?
Rh1 C28 H28A 115.3 . . ?
Rh2 C28 H28A 115.3 . . ?
Rh1 C28 H28B 115.3 . . ?
Rh2 C28 H28B 115.3 . . ?
H28A C28 H28B 112.3 . . ?
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 C27 2.033(6) . ?
Rh1 C28 2.044(5) . ?
Rh1 C2 2.224(5) . ?
Rh1 C3 2.237(6) . ?
Rh1 C4 2.256(5) . ?
Rh1 C1 2.276(5) . ?
Rh1 S1 2.2862(15) . ?
Rh1 C5 2.301(5) . ?
Rh1 Rh2 2.6317(5) . ?
Rh2 C27 2.048(5) . ?
Rh2 C28 2.051(6) . ?
Rh2 C17 2.227(5) . ?
Rh2 C16 2.239(5) . ?
Rh2 C15 2.253(5) . ?
Rh2 C14 2.267(5) . ?
Rh2 C18 2.273(5) . ?
Rh2 S2 2.2871(14) . ?
S1 O2 1.333(11) . ?
S1 O1 1.433(6) . ?
S1 O6 1.569(8) . ?
S1 O5 1.79(3) . ?
S2 O3 1.411(6) . ?
S2 O4 1.427(7) . ?
S2 O5 1.54(2) . ?
S2 O6 1.679(8) . ?
O2 O6 1.630(14) . ?
O3 O5 1.59(3) . ?
O5 O6 1.26(4) . ?
O7 C12 1.393(11) . ?
O7 C13 1.398(12) . ?
O8 C26 1.401(10) . ?
O8 C25 1.402(9) . ?
C1 C5 1.423(7) . ?
C1 C2 1.430(9) . ?
C1 C6 1.489(9) . ?
C2 C3 1.440(9) . ?
C2 C7 1.501(9) . ?
C3 C4 1.423(9) . ?
C3 C8 1.493(10) . ?
C4 C5 1.419(9) . ?
C4 C9 1.493(9) . ?
C5 C10 1.502(9) . ?
C6 C11 1.519(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.516(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C18 1.429(8) . ?
C14 C15 1.430(7) . ?
C14 C19 1.492(8) . ?
C15 C16 1.417(8) . ?
C15 C20 1.495(8) . ?
C16 C17 1.435(8) . ?
C16 C21 1.503(8) . ?
C17 C18 1.426(8) . ?
C17 C22 1.490(9) . ?
C18 C23 1.497(8) . ?
C19 C24 1.544(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.498(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
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
O1 S1 O2 O6 -106.8(6) . . . . ?
O5 S1 O2 O6 -21.3(9) . . . . ?
Rh1 S1 O2 O6 101.7(5) . . . . ?
O4 S2 O3 O5 -117.1(12) . . . . ?
O6 S2 O3 O5 -18.9(12) . . . . ?
Rh2 S2 O3 O5 104.0(11) . . . . ?
O3 S2 O5 O6 -154.4(13) . . . . ?
O4 S2 O5 O6 -47.0(14) . . . . ?
Rh2 S2 O5 O6 97.3(11) . . . . ?
O4 S2 O5 O3 107.5(10) . . . . ?
O6 S2 O5 O3 154.4(13) . . . . ?
Rh2 S2 O5 O3 -108.3(5) . . . . ?
O3 S2 O5 S1 162(2) . . . . ?
O4 S2 O5 S1 -90.9(15) . . . . ?
O6 S2 O5 S1 -43.9(13) . . . . ?
Rh2 S2 O5 S1 53(2) . . . . ?
S2 O3 O5 O6 28.9(13) . . . . ?
S2 O3 O5 S1 -55(6) . . . . ?
O2 S1 O5 O6 29.3(12) . . . . ?
O1 S1 O5 O6 148.8(11) . . . . ?
Rh1 S1 O5 O6 -101.3(10) . . . . ?
O2 S1 O5 S2 80.2(18) . . . . ?
O1 S1 O5 S2 -160(2) . . . . ?
O6 S1 O5 S2 50.9(15) . . . . ?
Rh1 S1 O5 S2 -50(2) . . . . ?
O2 S1 O5 O3 126(6) . . . . ?
O1 S1 O5 O3 -115(6) . . . . ?
O6 S1 O5 O3 96(6) . . . . ?
Rh1 S1 O5 O3 -5(7) . . . . ?
S2 O5 O6 S1 -131.6(8) . . . . ?
O3 O5 O6 S1 -155.6(17) . . . . ?
S2 O5 O6 O2 -158.0(8) . . . . ?
O3 O5 O6 O2 178.0(11) . . . . ?
S1 O5 O6 O2 -26.4(10) . . . . ?
O3 O5 O6 S2 -23.9(11) . . . . ?
S1 O5 O6 S2 131.6(8) . . . . ?
O2 S1 O6 O5 -149.5(13) . . . . ?
O1 S1 O6 O5 -34.1(12) . . . . ?
Rh1 S1 O6 O5 94.8(11) . . . . ?
O1 S1 O6 O2 115.4(7) . . . . ?
O5 S1 O6 O2 149.5(13) . . . . ?
Rh1 S1 O6 O2 -115.7(6) . . . . ?
O2 S1 O6 S2 162.7(9) . . . . ?
O1 S1 O6 S2 -81.9(6) . . . . ?
O5 S1 O6 S2 -47.8(11) . . . . ?
Rh1 S1 O6 S2 47.0(6) . . . . ?
S1 O2 O6 O5 35.0(14) . . . . ?
S1 O2 O6 S2 -53(3) . . . . ?
O3 S2 O6 O5 24.3(12) . . . . ?
O4 S2 O6 O5 142.7(12) . . . . ?
Rh2 S2 O6 O5 -101.5(12) . . . . ?
O3 S2 O6 S1 80.0(6) . . . . ?
O4 S2 O6 S1 -161.5(6) . . . . ?
O5 S2 O6 S1 55.8(12) . . . . ?
Rh2 S2 O6 S1 -45.7(6) . . . . ?
O3 S2 O6 O2 123(2) . . . . ?
O4 S2 O6 O2 -118(2) . . . . ?
O5 S2 O6 O2 99(3) . . . . ?
Rh2 S2 O6 O2 -2(3) . . . . ?
C5 C1 C2 C3 -1.1(6) . . . . ?
C6 C1 C2 C3 173.3(5) . . . . ?
Rh1 C1 C2 C3 -64.0(4) . . . . ?
C5 C1 C2 C7 -174.6(6) . . . . ?
C6 C1 C2 C7 -0.2(9) . . . . ?
Rh1 C1 C2 C7 122.5(7) . . . . ?
C5 C1 C2 Rh1 62.9(4) . . . . ?
C6 C1 C2 Rh1 -122.7(5) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C7 C2 C3 C4 175.7(6) . . . . ?
Rh1 C2 C3 C4 -63.4(4) . . . . ?
C1 C2 C3 C8 -173.8(6) . . . . ?
C7 C2 C3 C8 0.1(9) . . . . ?
Rh1 C2 C3 C8 121.0(6) . . . . ?
C1 C2 C3 Rh1 65.2(4) . . . . ?
C7 C2 C3 Rh1 -120.9(6) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C8 C3 C4 C5 173.7(6) . . . . ?
Rh1 C3 C4 C5 -64.2(4) . . . . ?
C2 C3 C4 C9 -176.4(6) . . . . ?
C8 C3 C4 C9 -0.8(10) . . . . ?
Rh1 C3 C4 C9 121.3(6) . . . . ?
C2 C3 C4 Rh1 62.4(4) . . . . ?
C8 C3 C4 Rh1 -122.1(6) . . . . ?
C3 C4 C5 C1 1.2(6) . . . . ?
C9 C4 C5 C1 175.5(6) . . . . ?
Rh1 C4 C5 C1 -61.3(4) . . . . ?
C3 C4 C5 C10 -172.3(5) . . . . ?
C9 C4 C5 C10 2.1(9) . . . . ?
Rh1 C4 C5 C10 125.3(6) . . . . ?
C3 C4 C5 Rh1 62.4(4) . . . . ?
C9 C4 C5 Rh1 -123.2(6) . . . . ?
C2 C1 C5 C4 0.0(6) . . . . ?
C6 C1 C5 C4 -174.3(5) . . . . ?
Rh1 C1 C5 C4 60.7(4) . . . . ?
C2 C1 C5 C10 173.2(5) . . . . ?
C6 C1 C5 C10 -1.0(9) . . . . ?
Rh1 C1 C5 C10 -126.0(6) . . . . ?
C2 C1 C5 Rh1 -60.8(4) . . . . ?
C6 C1 C5 Rh1 125.0(6) . . . . ?
C5 C1 C6 C11 88.5(8) . . . . ?
C2 C1 C6 C11 -84.8(8) . . . . ?
Rh1 C1 C6 C11 -175.0(5) . . . . ?
C1 C6 C11 C12 -176.1(6) . . . . ?
C13 O7 C12 C11 177.1(8) . . . . ?
C6 C11 C12 O7 -61.3(9) . . . . ?
C18 C14 C15 C16 0.2(6) . . . . ?
C19 C14 C15 C16 -171.8(5) . . . . ?
Rh2 C14 C15 C16 62.7(4) . . . . ?
C18 C14 C15 C20 174.2(6) . . . . ?
C19 C14 C15 C20 2.1(9) . . . . ?
Rh2 C14 C15 C20 -123.4(6) . . . . ?
C18 C14 C15 Rh2 -62.4(4) . . . . ?
C19 C14 C15 Rh2 125.6(5) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C20 C15 C16 C17 -175.5(6) . . . . ?
Rh2 C15 C16 C17 61.8(4) . . . . ?
C14 C15 C16 C21 175.4(5) . . . . ?
C20 C15 C16 C21 1.3(9) . . . . ?
Rh2 C15 C16 C21 -121.3(6) . . . . ?
C14 C15 C16 Rh2 -63.3(4) . . . . ?
C20 C15 C16 Rh2 122.7(6) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
C21 C16 C17 C18 -174.6(5) . . . . ?
Rh2 C16 C17 C18 64.9(4) . . . . ?
C15 C16 C17 C22 174.9(6) . . . . ?
C21 C16 C17 C22 -1.9(9) . . . . ?
Rh2 C16 C17 C22 -122.4(6) . . . . ?
C15 C16 C17 Rh2 -62.7(4) . . . . ?
C21 C16 C17 Rh2 120.5(6) . . . . ?
C16 C17 C18 C14 -2.0(6) . . . . ?
C22 C17 C18 C14 -174.4(6) . . . . ?
Rh2 C17 C18 C14 61.8(4) . . . . ?
C16 C17 C18 C23 174.0(5) . . . . ?
C22 C17 C18 C23 1.5(9) . . . . ?
Rh2 C17 C18 C23 -122.2(5) . . . . ?
C16 C17 C18 Rh2 -63.8(4) . . . . ?
C22 C17 C18 Rh2 123.7(6) . . . . ?
C15 C14 C18 C17 1.1(6) . . . . ?
C19 C14 C18 C17 173.0(5) . . . . ?
Rh2 C14 C18 C17 -60.8(4) . . . . ?
C15 C14 C18 C23 -174.8(5) . . . . ?
C19 C14 C18 C23 -2.9(9) . . . . ?
Rh2 C14 C18 C23 123.3(5) . . . . ?
C15 C14 C18 Rh2 61.9(4) . . . . ?
C19 C14 C18 Rh2 -126.2(5) . . . . ?
C18 C14 C19 C24 -84.0(7) . . . . ?
C15 C14 C19 C24 86.6(7) . . . . ?
Rh2 C14 C19 C24 -179.8(4) . . . . ?
C14 C19 C24 C25 -167.7(6) . . . . ?
C26 O8 C25 C24 173.9(7) . . . . ?
C19 C24 C25 O8 67.8(8) . . . . ?
