#------------------------------------------------------------------------------
#$Date: 2022-01-07 01:38:09 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244153.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_7244153
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                 101.605(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.9314(4)
_cell_length_b                   26.0057(10)
_cell_length_c                   10.2556(3)
_cell_measurement_reflns_used    8773
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.54
_cell_measurement_theta_min      2.95
_cell_volume                     3117.10(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.901
_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  0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17437
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.289
_diffrn_reflns_theta_min         2.926
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.834
_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            red-orange
_exptl_crystal_density_diffrn    1.595
_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         0.39
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details
;
 Flack x determined using 3053 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.064(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8102
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0267P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.689
_reflns_number_gt                7558
_reflns_number_total             8102
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce01613j2.cif
_cod_data_source_block           sample1
_cod_database_code               7244153
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 0.34550(2) 0.38705(2) 0.43033(2) 0.02543(6) Uani 1 1 d . . . . .
Rh2 Rh 0.41873(2) 0.31460(2) 0.60566(2) 0.02537(6) Uani 1 1 d . . . . .
S1 S 0.17655(7) 0.38307(4) 0.50216(9) 0.03553(18) Uani 1 1 d . . . . .
S2 S 0.24166(7) 0.31874(4) 0.65901(8) 0.03406(18) Uani 1 1 d . . . . .
O1 O 0.1520(3) 0.42904(14) 0.5716(4) 0.0585(9) Uani 1 1 d . . . . .
O2 O 0.0807(3) 0.36204(16) 0.4071(3) 0.0579(9) Uani 1 1 d . . . . .
O3 O 0.2413(3) 0.34054(14) 0.7892(3) 0.0515(8) Uani 1 1 d . . . . .
O4 O 0.1709(2) 0.27325(14) 0.6258(3) 0.0533(8) Uani 1 1 d . . . . .
O8 O 0.9090(3) 0.38951(16) 0.7896(4) 0.0664(10) Uani 1 1 d . . . . .
O7 O 0.7265(3) 0.54415(17) 0.5793(5) 0.0756(11) Uani 1 1 d . . . . .
C1 C 0.4650(3) 0.44498(14) 0.3667(3) 0.0360(7) Uani 1 1 d . . . . .
C2 C 0.3545(3) 0.46702(15) 0.3595(4) 0.0389(8) Uani 1 1 d . . . . .
C3 C 0.2756(3) 0.43861(16) 0.2615(4) 0.0395(8) Uani 1 1 d . . . . .
C4 C 0.3363(4) 0.39916(15) 0.2115(3) 0.0387(8) Uani 1 1 d . . . . .
C5 C 0.4549(3) 0.40255(15) 0.2764(3) 0.0369(7) Uani 1 1 d . . . . .
C6 C 0.5745(4) 0.46503(19) 0.4489(5) 0.0524(11) Uani 1 1 d . . . . .
H6A H 0.6283 0.4369 0.4705 0.063 Uiso 1 1 calc R U . . .
H6B H 0.5596 0.4787 0.5317 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3244(5) 0.51420(18) 0.4287(6) 0.0635(14) Uani 1 1 d . . . . .
H7A H 0.3872 0.5233 0.4991 0.076 Uiso 1 1 calc R U . . .
H7B H 0.2578 0.5075 0.4653 0.076 Uiso 1 1 calc R U . . .
H7C H 0.3087 0.5420 0.3661 0.076 Uiso 1 1 calc R U . . .
C8 C 0.1519(4) 0.4515(2) 0.2132(6) 0.0640(14) Uani 1 1 d . . . . .
H8A H 0.1450 0.4777 0.1461 0.077 Uiso 1 1 calc R U . . .
H8B H 0.1202 0.4637 0.2863 0.077 Uiso 1 1 calc R U . . .
H8C H 0.1113 0.4213 0.1761 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2889(5) 0.3619(2) 0.1033(4) 0.0661(14) Uani 1 1 d . . . . .
H9A H 0.2887 0.3773 0.0183 0.079 Uiso 1 1 calc R U . . .
H9B H 0.2121 0.3528 0.1094 0.079 Uiso 1 1 calc R U . . .
H9C H 0.3355 0.3315 0.1129 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5497(4) 0.3716(2) 0.2427(5) 0.0581(12) Uani 1 1 d . . . . .
H10A H 0.5264 0.3363 0.2310 0.070 Uiso 1 1 calc R U . . .
H10B H 0.6156 0.3741 0.3136 0.070 Uiso 1 1 calc R U . . .
H10C H 0.5683 0.3843 0.1618 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6279(4) 0.5069(2) 0.3772(5) 0.0548(11) Uani 1 1 d . . . . .
H11A H 0.6387 0.4939 0.2919 0.066 Uiso 1 1 calc R U . . .
H11B H 0.5764 0.5361 0.3607 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7420(4) 0.5242(2) 0.4581(6) 0.0673(15) Uani 1 1 d . . . . .
H12A H 0.7943 0.4953 0.4738 0.081 Uiso 1 1 calc R U . . .
H12B H 0.7749 0.5502 0.4095 0.081 Uiso 1 1 calc R U . . .
C13 C 0.8296(6) 0.5561(3) 0.6668(9) 0.110(3) Uani 1 1 d . . . . .
H13A H 0.8135 0.5741 0.7426 0.132 Uiso 1 1 calc R U . . .
H13B H 0.8755 0.5774 0.6219 0.132 Uiso 1 1 calc R U . . .
H13C H 0.8702 0.5249 0.6955 0.132 Uiso 1 1 calc R U . . .
C14 C 0.6104(3) 0.30373(15) 0.6590(4) 0.0350(7) Uani 1 1 d . . . . .
C15 C 0.5618(3) 0.26116(15) 0.5777(3) 0.0351(7) Uani 1 1 d . . . . .
C16 C 0.4851(3) 0.23490(15) 0.6449(4) 0.0364(7) Uani 1 1 d . . . . .
C17 C 0.4884(3) 0.26045(15) 0.7696(4) 0.0356(7) Uani 1 1 d . . . . .
C18 C 0.5651(3) 0.30269(15) 0.7783(3) 0.0350(7) Uani 1 1 d . . . . .
C19 C 0.7021(3) 0.33858(19) 0.6332(5) 0.0461(10) Uani 1 1 d . . . . .
H19A H 0.6966 0.3713 0.6770 0.055 Uiso 1 1 calc R U . . .
H19B H 0.6915 0.3449 0.5383 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5914(4) 0.2453(2) 0.4479(4) 0.0525(11) Uani 1 1 d . . . . .
H20A H 0.5223 0.2393 0.3834 0.063 Uiso 1 1 calc R U . . .
H20B H 0.6360 0.2143 0.4606 0.063 Uiso 1 1 calc R U . . .
H20C H 0.6347 0.2721 0.4168 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4225(5) 0.18611(16) 0.6032(7) 0.0577(11) Uani 1 1 d . . . . .
H21A H 0.4538 0.1590 0.6631 0.069 Uiso 1 1 calc R U . . .
H21B H 0.4304 0.1774 0.5145 0.069 Uiso 1 1 calc R U . . .
H21C H 0.3429 0.1905 0.6051 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4279(4) 0.2435(2) 0.8764(5) 0.0528(11) Uani 1 1 d . . . . .
H22A H 0.4047 0.2731 0.9203 0.063 Uiso 1 1 calc R U . . .
H22B H 0.4784 0.2227 0.9399 0.063 Uiso 1 1 calc R U . . .
H22C H 0.3616 0.2237 0.8376 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5986(4) 0.3366(2) 0.8979(4) 0.0567(12) Uani 1 1 d . . . . .
H23A H 0.6414 0.3170 0.9704 0.068 Uiso 1 1 calc R U . . .
H23B H 0.5310 0.3501 0.9228 0.068 Uiso 1 1 calc R U . . .
H23C H 0.6447 0.3645 0.8771 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8213(3) 0.31546(18) 0.6839(5) 0.0473(10) Uani 1 1 d . . . . .
H24A H 0.8248 0.3018 0.7726 0.057 Uiso 1 1 calc R U . . .
H24B H 0.8325 0.2871 0.6265 0.057 Uiso 1 1 calc R U . . .
C25 C 0.9169(3) 0.35357(19) 0.6884(5) 0.0511(10) Uani 1 1 d . . . . .
H25A H 0.9903 0.3362 0.7081 0.061 Uiso 1 1 calc R U . . .
H25B H 0.9095 0.3709 0.6033 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0020(5) 0.4234(3) 0.8160(7) 0.0770(17) Uani 1 1 d . . . . .
H26A H 1.0720 0.4042 0.8340 0.092 Uiso 1 1 calc R U . . .
H26B H 0.9968 0.4442 0.8920 0.092 Uiso 1 1 calc R U . . .
H26C H 1.0008 0.4452 0.7402 0.092 Uiso 1 1 calc R U . . .
C27 C 0.4179(3) 0.39288(14) 0.6282(4) 0.0317(7) Uani 1 1 d . . . . .
H27A H 0.3677 0.4057 0.6844 0.038 Uiso 1 1 calc R U . . .
H27B H 0.4927 0.4090 0.6481 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3289(3) 0.30875(13) 0.4140(4) 0.0316(7) Uani 1 1 d . . . . .
H28A H 0.2514 0.2958 0.4044 0.038 Uiso 1 1 calc R U . . .
H28B H 0.3698 0.2927 0.3519 0.038 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 99.75(15) . . ?
C27 Rh1 C2 102.57(14) . . ?
C28 Rh1 C2 156.53(14) . . ?
C27 Rh1 C3 138.43(15) . . ?
C28 Rh1 C3 121.48(15) . . ?
C2 Rh1 C3 37.83(15) . . ?
C27 Rh1 C4 155.07(15) . . ?
C28 Rh1 C4 94.18(15) . . ?
C2 Rh1 C4 62.37(14) . . ?
C3 Rh1 C4 36.84(15) . . ?
C27 Rh1 C1 94.14(14) . . ?
C28 Rh1 C1 134.05(16) . . ?
C2 Rh1 C1 37.18(14) . . ?
C3 Rh1 C1 62.03(14) . . ?
C4 Rh1 C1 61.63(13) . . ?
C27 Rh1 C5 119.24(15) . . ?
C28 Rh1 C5 100.28(16) . . ?
C2 Rh1 C5 62.21(14) . . ?
C3 Rh1 C5 61.91(14) . . ?
C4 Rh1 C5 37.09(14) . . ?
C1 Rh1 C5 36.76(13) . . ?
C27 Rh1 S1 84.67(12) . . ?
C28 Rh1 S1 84.51(13) . . ?
C2 Rh1 S1 104.64(10) . . ?
C3 Rh1 S1 93.54(11) . . ?
C4 Rh1 S1 117.38(11) . . ?
C1 Rh1 S1 140.61(10) . . ?
C5 Rh1 S1 153.87(10) . . ?
C27 Rh1 Rh2 50.10(10) . . ?
C28 Rh1 Rh2 50.01(10) . . ?
C2 Rh1 Rh2 150.07(10) . . ?
C3 Rh1 Rh2 171.46(11) . . ?
C4 Rh1 Rh2 136.56(11) . . ?
C1 Rh1 Rh2 122.22(9) . . ?
C5 Rh1 Rh2 116.29(10) . . ?
S1 Rh1 Rh2 86.58(2) . . ?
C28 Rh2 C27 99.73(15) . . ?
C28 Rh2 C17 136.34(14) . . ?
C27 Rh2 C17 123.61(14) . . ?
C28 Rh2 C16 101.69(14) . . ?
C27 Rh2 C16 156.09(14) . . ?
C17 Rh2 C16 37.65(14) . . ?
C28 Rh2 C18 157.16(14) . . ?
C27 Rh2 C18 93.94(15) . . ?
C17 Rh2 C18 37.09(14) . . ?
C16 Rh2 C18 62.42(13) . . ?
C28 Rh2 C14 122.15(15) . . ?
C27 Rh2 C14 97.17(15) . . ?
C17 Rh2 C14 62.06(14) . . ?
C16 Rh2 C14 62.23(13) . . ?
C18 Rh2 C14 37.14(13) . . ?
C28 Rh2 C15 95.46(14) . . ?
C27 Rh2 C15 130.18(15) . . ?
C17 Rh2 C15 61.98(13) . . ?
C16 Rh2 C15 37.02(14) . . ?
C18 Rh2 C15 61.87(13) . . ?
C14 Rh2 C15 37.03(14) . . ?
C28 Rh2 S2 84.43(13) . . ?
C27 Rh2 S2 84.29(12) . . ?
C17 Rh2 S2 94.10(10) . . ?
C16 Rh2 S2 108.20(10) . . ?
C18 Rh2 S2 115.27(10) . . ?
C14 Rh2 S2 152.36(10) . . ?
C15 Rh2 S2 144.58(10) . . ?
C28 Rh2 Rh1 50.11(10) . . ?
C27 Rh2 Rh1 49.98(10) . . ?
C17 Rh2 Rh1 173.54(11) . . ?
C16 Rh2 Rh1 147.97(10) . . ?
C18 Rh2 Rh1 137.50(10) . . ?
C14 Rh2 Rh1 115.86(10) . . ?
C15 Rh2 Rh1 120.56(9) . . ?
S2 Rh2 Rh1 86.22(2) . . ?
O1 S1 O2 115.4(2) . . ?
O1 S1 Rh1 113.54(15) . . ?
O2 S1 Rh1 115.34(16) . . ?
O1 S1 S2 108.87(16) . . ?
O2 S1 S2 107.43(16) . . ?
Rh1 S1 S2 93.53(4) . . ?
O3 S2 O4 115.1(2) . . ?
O3 S2 Rh2 114.33(13) . . ?
O4 S2 Rh2 115.22(15) . . ?
O3 S2 S1 106.91(14) . . ?
O4 S2 S1 108.90(14) . . ?
Rh2 S2 S1 93.67(4) . . ?
C26 O8 C25 113.0(4) . . ?
C12 O7 C13 113.3(5) . . ?
C2 C1 C5 108.6(3) . . ?
C2 C1 C6 125.6(4) . . ?
C5 C1 C6 125.7(4) . . ?
C2 C1 Rh1 69.7(2) . . ?
C5 C1 Rh1 72.34(19) . . ?
C6 C1 Rh1 126.8(3) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 C7 127.8(4) . . ?
C3 C2 C7 124.6(4) . . ?
C1 C2 Rh1 73.2(2) . . ?
C3 C2 Rh1 71.2(2) . . ?
C7 C2 Rh1 125.6(3) . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 C8 125.9(4) . . ?
C2 C3 C8 125.4(4) . . ?
C4 C3 Rh1 72.8(2) . . ?
C2 C3 Rh1 71.0(2) . . ?
C8 C3 Rh1 125.8(3) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 C9 126.6(4) . . ?
C5 C4 C9 124.9(4) . . ?
C3 C4 Rh1 70.4(2) . . ?
C5 C4 Rh1 72.58(19) . . ?
C9 C4 Rh1 125.8(3) . . ?
C1 C5 C4 107.1(3) . . ?
C1 C5 C10 126.9(4) . . ?
C4 C5 C10 125.6(4) . . ?
C1 C5 Rh1 70.91(19) . . ?
C4 C5 Rh1 70.33(19) . . ?
C10 C5 Rh1 129.4(3) . . ?
C1 C6 C11 112.3(4) . . ?
C1 C6 H6A 109.1 . . ?
C11 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C11 C6 H6B 109.1 . . ?
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 111.4(4) . . ?
C12 C11 H11A 109.3 . . ?
C6 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O7 C12 C11 109.5(4) . . ?
O7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
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 107.7(3) . . ?
C18 C14 C19 125.6(4) . . ?
C15 C14 C19 126.3(4) . . ?
C18 C14 Rh2 70.87(19) . . ?
C15 C14 Rh2 71.67(18) . . ?
C19 C14 Rh2 128.8(3) . . ?
C16 C15 C14 108.2(3) . . ?
C16 C15 C20 125.8(4) . . ?
C14 C15 C20 126.0(4) . . ?
C16 C15 Rh2 70.06(19) . . ?
C14 C15 Rh2 71.31(19) . . ?
C20 C15 Rh2 126.8(2) . . ?
C15 C16 C17 107.7(3) . . ?
C15 C16 C21 127.1(4) . . ?
C17 C16 C21 124.9(4) . . ?
C15 C16 Rh2 72.9(2) . . ?
C17 C16 Rh2 71.0(2) . . ?
C21 C16 Rh2 127.0(3) . . ?
C18 C17 C16 108.4(3) . . ?
C18 C17 C22 125.6(4) . . ?
C16 C17 C22 125.8(4) . . ?
C18 C17 Rh2 72.3(2) . . ?
C16 C17 Rh2 71.3(2) . . ?
C22 C17 Rh2 125.4(3) . . ?
C17 C18 C14 108.0(3) . . ?
C17 C18 C23 124.7(4) . . ?
C14 C18 C23 127.1(4) . . ?
C17 C18 Rh2 70.62(19) . . ?
C14 C18 Rh2 71.99(18) . . ?
C23 C18 Rh2 127.0(3) . . ?
C14 C19 C24 111.5(4) . . ?
C14 C19 H19A 109.3 . . ?
C24 C19 H19A 109.3 . . ?
C14 C19 H19B 109.3 . . ?
C24 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
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 113.4(4) . . ?
C25 C24 H24A 108.9 . . ?
C19 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C19 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O8 C25 C24 107.2(4) . . ?
O8 C25 H25A 110.3 . . ?
C24 C25 H25A 110.3 . . ?
O8 C25 H25B 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
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 79.92(12) . . ?
Rh1 C27 H27A 115.3 . . ?
Rh2 C27 H27A 115.3 . . ?
Rh1 C27 H27B 115.3 . . ?
Rh2 C27 H27B 115.3 . . ?
H27A C27 H27B 112.3 . . ?
Rh2 C28 Rh1 79.87(13) . . ?
Rh2 C28 H28A 115.3 . . ?
Rh1 C28 H28A 115.3 . . ?
Rh2 C28 H28B 115.3 . . ?
Rh1 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 2.045(4) . ?
Rh1 C28 2.050(3) . ?
Rh1 C2 2.213(4) . ?
Rh1 C3 2.216(4) . ?
Rh1 C4 2.247(3) . ?
Rh1 C1 2.258(3) . ?
Rh1 C5 2.277(3) . ?
Rh1 S1 2.2835(9) . ?
Rh1 Rh2 2.6296(3) . ?
Rh2 C28 2.047(4) . ?
Rh2 C27 2.049(4) . ?
Rh2 C17 2.222(3) . ?
Rh2 C16 2.226(4) . ?
Rh2 C18 2.244(3) . ?
Rh2 C14 2.259(3) . ?
Rh2 C15 2.264(3) . ?
Rh2 S2 2.2890(8) . ?
S1 O1 1.451(4) . ?
S1 O2 1.452(3) . ?
S1 S2 2.3424(12) . ?
S2 O3 1.452(3) . ?
S2 O4 1.453(3) . ?
O8 C26 1.401(6) . ?
O8 C25 1.414(6) . ?
O7 C12 1.393(7) . ?
O7 C13 1.404(7) . ?
C1 C2 1.426(6) . ?
C1 C5 1.430(5) . ?
C1 C6 1.499(5) . ?
C2 C3 1.436(6) . ?
C2 C7 1.497(6) . ?
C3 C4 1.411(6) . ?
C3 C8 1.497(6) . ?
C4 C5 1.439(5) . ?
C4 C9 1.496(6) . ?
C5 C10 1.485(6) . ?
C6 C11 1.523(6) . ?
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 1.513(7) . ?
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 1.434(5) . ?
C14 C15 1.436(5) . ?
C14 C19 1.485(6) . ?
C15 C16 1.426(5) . ?
C15 C20 1.501(5) . ?
C16 C17 1.435(5) . ?
C16 C21 1.490(6) . ?
C17 C18 1.421(6) . ?
C17 C22 1.495(6) . ?
C18 C23 1.498(5) . ?
C19 C24 1.536(5) . ?
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 1.505(6) . ?
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
C5 C1 C2 C3 -1.3(4) . . . . ?
C6 C1 C2 C3 175.2(4) . . . . ?
Rh1 C1 C2 C3 -63.4(3) . . . . ?
C5 C1 C2 C7 -175.4(4) . . . . ?
C6 C1 C2 C7 1.0(6) . . . . ?
Rh1 C1 C2 C7 122.4(4) . . . . ?
C5 C1 C2 Rh1 62.2(2) . . . . ?
C6 C1 C2 Rh1 -121.4(4) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C7 C2 C3 C4 175.6(4) . . . . ?
Rh1 C2 C3 C4 -63.6(3) . . . . ?
C1 C2 C3 C8 -174.4(4) . . . . ?
C7 C2 C3 C8 0.1(6) . . . . ?
Rh1 C2 C3 C8 120.9(4) . . . . ?
C1 C2 C3 Rh1 64.7(2) . . . . ?
C7 C2 C3 Rh1 -120.9(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C8 C3 C4 C5 174.9(4) . . . . ?
Rh1 C3 C4 C5 -63.0(2) . . . . ?
C2 C3 C4 C9 -177.1(4) . . . . ?
C8 C3 C4 C9 -1.6(7) . . . . ?
Rh1 C3 C4 C9 120.6(4) . . . . ?
C2 C3 C4 Rh1 62.4(3) . . . . ?
C8 C3 C4 Rh1 -122.1(4) . . . . ?
C2 C1 C5 C4 0.9(4) . . . . ?
C6 C1 C5 C4 -175.6(3) . . . . ?
Rh1 C1 C5 C4 61.4(2) . . . . ?
C2 C1 C5 C10 174.0(4) . . . . ?
C6 C1 C5 C10 -2.4(6) . . . . ?
Rh1 C1 C5 C10 -125.5(4) . . . . ?
C2 C1 C5 Rh1 -60.5(2) . . . . ?
C6 C1 C5 Rh1 123.1(4) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
C9 C4 C5 C1 176.4(4) . . . . ?
Rh1 C4 C5 C1 -61.7(2) . . . . ?
C3 C4 C5 C10 -173.4(4) . . . . ?
C9 C4 C5 C10 3.1(6) . . . . ?
Rh1 C4 C5 C10 125.0(4) . . . . ?
C3 C4 C5 Rh1 61.6(3) . . . . ?
C9 C4 C5 Rh1 -121.9(4) . . . . ?
C2 C1 C6 C11 -85.4(5) . . . . ?
C5 C1 C6 C11 90.5(5) . . . . ?
Rh1 C1 C6 C11 -175.5(3) . . . . ?
C1 C6 C11 C12 -176.4(4) . . . . ?
C13 O7 C12 C11 173.6(6) . . . . ?
C6 C11 C12 O7 -60.7(6) . . . . ?
C18 C14 C15 C16 1.4(4) . . . . ?
C19 C14 C15 C16 174.2(3) . . . . ?
Rh2 C14 C15 C16 -60.7(2) . . . . ?
C18 C14 C15 C20 -175.5(3) . . . . ?
C19 C14 C15 C20 -2.8(6) . . . . ?
Rh2 C14 C15 C20 122.4(4) . . . . ?
C18 C14 C15 Rh2 62.1(2) . . . . ?
C19 C14 C15 Rh2 -125.2(3) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C20 C15 C16 C17 175.5(3) . . . . ?
Rh2 C15 C16 C17 -62.9(2) . . . . ?
C14 C15 C16 C21 -174.7(4) . . . . ?
C20 C15 C16 C21 2.2(6) . . . . ?
Rh2 C15 C16 C21 123.8(4) . . . . ?
C14 C15 C16 Rh2 61.5(2) . . . . ?
C20 C15 C16 Rh2 -121.6(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C21 C16 C17 C18 174.4(4) . . . . ?
Rh2 C16 C17 C18 -63.2(2) . . . . ?
C15 C16 C17 C22 -175.1(3) . . . . ?
C21 C16 C17 C22 -1.7(6) . . . . ?
Rh2 C16 C17 C22 120.7(4) . . . . ?
C15 C16 C17 Rh2 64.2(2) . . . . ?
C21 C16 C17 Rh2 -122.4(4) . . . . ?
C16 C17 C18 C14 -0.1(4) . . . . ?
C22 C17 C18 C14 176.0(3) . . . . ?
Rh2 C17 C18 C14 -62.7(2) . . . . ?
C16 C17 C18 C23 -175.3(3) . . . . ?
C22 C17 C18 C23 0.8(6) . . . . ?
Rh2 C17 C18 C23 122.1(4) . . . . ?
C16 C17 C18 Rh2 62.6(2) . . . . ?
C22 C17 C18 Rh2 -121.3(4) . . . . ?
C15 C14 C18 C17 -0.8(4) . . . . ?
C19 C14 C18 C17 -173.6(3) . . . . ?
Rh2 C14 C18 C17 61.8(2) . . . . ?
C15 C14 C18 C23 174.2(4) . . . . ?
C19 C14 C18 C23 1.4(6) . . . . ?
Rh2 C14 C18 C23 -123.2(4) . . . . ?
C15 C14 C18 Rh2 -62.6(2) . . . . ?
C19 C14 C18 Rh2 124.6(4) . . . . ?
C18 C14 C19 C24 87.9(5) . . . . ?
C15 C14 C19 C24 -83.6(5) . . . . ?
Rh2 C14 C19 C24 -178.8(3) . . . . ?
C14 C19 C24 C25 -167.0(4) . . . . ?
C26 O8 C25 C24 172.3(5) . . . . ?
C19 C24 C25 O8 68.5(5) . . . . ?
