#------------------------------------------------------------------------------
#$Date: 2022-01-07 01:38:09 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244159.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_7244159
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                 102.509(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.0170(5)
_cell_length_b                   26.3115(11)
_cell_length_c                   10.1716(4)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      3.11
_cell_volume                     3139.8(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 0.895
_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  0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17546
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.749
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.165
_diffrn_reflns_theta_min         3.060
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.790
_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    1.584
_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         0.99
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details
;
 Flack x determined using 2556 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0485P)²+0.8455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.671
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                6869
_reflns_number_total             7597
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce01613j2.cif
_cod_data_source_block           sample4
_cod_database_code               7244159
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 0.31521(3) 0.38553(2) 0.43241(3) 0.03556(9) Uani 1 1 d . . . . .
Rh2 Rh 0.38706(3) 0.31349(2) 0.60974(3) 0.03352(8) Uani 1 1 d . . . . .
S1 S 0.13651(12) 0.38894(6) 0.47594(19) 0.0577(4) Uani 1 1 d . . . . .
S2 S 0.21587(12) 0.30732(6) 0.67170(16) 0.0498(3) Uani 1 1 d . . . . .
O1 O 0.1224(5) 0.4336(2) 0.5536(7) 0.0886(19) Uani 1 1 d . . . . .
O2 O 0.0500(14) 0.3647(9) 0.405(2) 0.068(5) Uani 0.26 1 d . . P . .
O3 O 0.2087(5) 0.3328(3) 0.7890(6) 0.0638(14) Uani 0.79 1 d . . P . .
O4 O 0.1659(4) 0.2581(2) 0.6525(5) 0.0703(13) Uani 1 1 d . . . . .
O5 O 0.1542(16) 0.3629(8) 0.652(2) 0.053(5) Uani 0.21 1 d . . P . .
O6 O 0.1141(4) 0.3356(2) 0.5465(6) 0.0546(13) Uani 0.74 1 d . . P . .
O7 O 0.6985(5) 0.5434(2) 0.5863(7) 0.0875(17) Uani 1 1 d . . . . .
O8 O 0.8783(4) 0.3918(2) 0.7859(7) 0.0836(16) Uani 1 1 d . . . . .
C1 C 0.4395(5) 0.4423(2) 0.3735(5) 0.0476(11) Uani 1 1 d . . . . .
C2 C 0.3297(6) 0.4648(2) 0.3613(6) 0.0518(13) Uani 1 1 d . . . . .
C3 C 0.2514(6) 0.4378(2) 0.2582(7) 0.0548(13) Uani 1 1 d . . . . .
C4 C 0.3132(5) 0.3981(2) 0.2117(5) 0.0516(13) Uani 1 1 d . . . . .
C5 C 0.4299(5) 0.4011(2) 0.2809(5) 0.0493(12) Uani 1 1 d . . . . .
C6 C 0.5481(6) 0.4620(3) 0.4584(7) 0.0593(15) Uani 1 1 d . . . . .
H6A H 0.6021 0.4343 0.4808 0.071 Uiso 1 1 calc R U . . .
H6B H 0.5334 0.4755 0.5418 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3012(10) 0.5116(2) 0.4304(10) 0.080(2) Uani 1 1 d . . . . .
H7A H 0.3671 0.5227 0.4952 0.096 Uiso 1 1 calc R U . . .
H7B H 0.2405 0.5043 0.4752 0.096 Uiso 1 1 calc R U . . .
H7C H 0.2776 0.5380 0.3650 0.096 Uiso 1 1 calc R U . . .
C8 C 0.1300(7) 0.4521(4) 0.2038(8) 0.080(2) Uani 1 1 d . . . . .
H8A H 0.0856 0.4220 0.1782 0.096 Uiso 1 1 calc R U . . .
H8B H 0.1252 0.4736 0.1264 0.096 Uiso 1 1 calc R U . . .
H8C H 0.1012 0.4700 0.2716 0.096 Uiso 1 1 calc R U . . .
C9 C 0.2657(8) 0.3630(3) 0.0982(7) 0.079(2) Uani 1 1 d . . . . .
H9A H 0.2658 0.3796 0.0142 0.095 Uiso 1 1 calc R U . . .
H9B H 0.1891 0.3540 0.1018 0.095 Uiso 1 1 calc R U . . .
H9C H 0.3117 0.3329 0.1056 0.095 Uiso 1 1 calc R U . . .
C10 C 0.5245(7) 0.3704(3) 0.2473(7) 0.0679(18) Uani 1 1 d . . . . .
H10A H 0.4988 0.3362 0.2263 0.081 Uiso 1 1 calc R U . . .
H10B H 0.5881 0.3701 0.3230 0.081 Uiso 1 1 calc R U . . .
H10C H 0.5474 0.3851 0.1710 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5998(6) 0.5036(3) 0.3860(8) 0.0664(17) Uani 1 1 d . . . . .
H11A H 0.6088 0.4908 0.2995 0.080 Uiso 1 1 calc R U . . .
H11B H 0.5477 0.5322 0.3692 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7127(7) 0.5215(3) 0.4643(9) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.7652 0.4931 0.4831 0.094 Uiso 1 1 calc R U . . .
H12B H 0.7443 0.5464 0.4123 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8006(9) 0.5595(5) 0.6704(15) 0.123(4) Uani 1 1 d . . . . .
H13A H 0.8320 0.5323 0.7299 0.147 Uiso 1 1 calc R U . . .
H13B H 0.7860 0.5882 0.7224 0.147 Uiso 1 1 calc R U . . .
H13C H 0.8538 0.5689 0.6166 0.147 Uiso 1 1 calc R U . . .
C14 C 0.5800(4) 0.3051(2) 0.6623(5) 0.0424(10) Uani 1 1 d . . . . .
C15 C 0.5331(4) 0.2623(2) 0.5814(5) 0.0442(10) Uani 1 1 d . . . . .
C16 C 0.4601(4) 0.2362(2) 0.6524(6) 0.0467(11) Uani 1 1 d . . . . .
C17 C 0.4658(5) 0.2618(2) 0.7788(6) 0.0477(12) Uani 1 1 d . . . . .
C18 C 0.5392(4) 0.3046(2) 0.7824(5) 0.0432(10) Uani 1 1 d . . . . .
C19 C 0.6695(5) 0.3395(3) 0.6327(6) 0.0529(14) Uani 1 1 d . . . . .
H19A H 0.6634 0.3725 0.6729 0.064 Uiso 1 1 calc R U . . .
H19B H 0.6586 0.3440 0.5361 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5600(6) 0.2456(3) 0.4515(7) 0.0618(16) Uani 1 1 d . . . . .
H20A H 0.6276 0.2250 0.4696 0.074 Uiso 1 1 calc R U . . .
H20B H 0.5722 0.2749 0.4001 0.074 Uiso 1 1 calc R U . . .
H20C H 0.4975 0.2261 0.4013 0.074 Uiso 1 1 calc R U . . .
C21 C 0.4023(7) 0.1867(2) 0.6168(10) 0.0700(19) Uani 1 1 d . . . . .
H21A H 0.4094 0.1769 0.5280 0.084 Uiso 1 1 calc R U . . .
H21B H 0.3232 0.1898 0.6189 0.084 Uiso 1 1 calc R U . . .
H21C H 0.4371 0.1613 0.6804 0.084 Uiso 1 1 calc R U . . .
C22 C 0.4135(6) 0.2451(3) 0.8924(7) 0.0676(18) Uani 1 1 d . . . . .
H22A H 0.3731 0.2731 0.9209 0.081 Uiso 1 1 calc R U . . .
H22B H 0.4723 0.2339 0.9663 0.081 Uiso 1 1 calc R U . . .
H22C H 0.3614 0.2176 0.8629 0.081 Uiso 1 1 calc R U . . .
C23 C 0.5731(6) 0.3399(3) 0.9002(6) 0.0656(17) Uani 1 1 d . . . . .
H23A H 0.6153 0.3214 0.9762 0.079 Uiso 1 1 calc R U . . .
H23B H 0.5059 0.3541 0.9224 0.079 Uiso 1 1 calc R U . . .
H23C H 0.6196 0.3667 0.8774 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7893(5) 0.3170(3) 0.6894(7) 0.0587(15) Uani 1 1 d . . . . .
H24A H 0.7932 0.3056 0.7810 0.070 Uiso 1 1 calc R U . . .
H24B H 0.8001 0.2875 0.6362 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8841(5) 0.3540(3) 0.6890(8) 0.0672(17) Uani 1 1 d . . . . .
H25A H 0.9571 0.3368 0.7113 0.081 Uiso 1 1 calc R U . . .
H25B H 0.8757 0.3693 0.6006 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9706(8) 0.4249(4) 0.8035(12) 0.100(3) Uani 1 1 d . . . . .
H26A H 1.0401 0.4061 0.8328 0.120 Uiso 1 1 calc R U . . .
H26B H 0.9640 0.4499 0.8701 0.120 Uiso 1 1 calc R U . . .
H26C H 0.9716 0.4415 0.7197 0.120 Uiso 1 1 calc R U . . .
C27 C 0.3781(5) 0.39076(19) 0.6336(5) 0.0430(12) Uani 1 1 d . . . . .
H27A H 0.3241 0.4020 0.6858 0.052 Uiso 1 1 calc R U . . .
H27B H 0.4510 0.4079 0.6598 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2979(5) 0.30864(18) 0.4151(6) 0.0418(11) Uani 1 1 d . . . . .
H28A H 0.3383 0.2928 0.3530 0.050 Uiso 1 1 calc R U . . .
H28B H 0.2205 0.2961 0.4036 0.050 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 99.4(2) . . ?
C27 Rh1 C2 103.1(2) . . ?
C28 Rh1 C2 156.3(2) . . ?
C27 Rh1 C3 138.2(2) . . ?
C28 Rh1 C3 122.0(2) . . ?
C2 Rh1 C3 37.5(2) . . ?
C27 Rh1 C4 155.9(2) . . ?
C28 Rh1 C4 94.6(2) . . ?
C2 Rh1 C4 61.7(2) . . ?
C3 Rh1 C4 36.8(2) . . ?
C27 Rh1 C1 95.7(2) . . ?
C28 Rh1 C1 133.5(2) . . ?
C2 Rh1 C1 36.8(2) . . ?
C3 Rh1 C1 61.5(2) . . ?
C4 Rh1 C1 60.8(2) . . ?
C27 Rh1 S1 87.84(18) . . ?
C28 Rh1 S1 88.45(18) . . ?
C2 Rh1 S1 99.74(16) . . ?
C3 Rh1 S1 87.38(17) . . ?
C4 Rh1 S1 112.18(17) . . ?
C1 Rh1 S1 136.10(15) . . ?
C27 Rh1 C5 121.0(2) . . ?
C28 Rh1 C5 100.5(2) . . ?
C2 Rh1 C5 61.2(2) . . ?
C3 Rh1 C5 61.1(2) . . ?
C4 Rh1 C5 36.3(2) . . ?
C1 Rh1 C5 36.12(18) . . ?
S1 Rh1 C5 147.29(16) . . ?
C27 Rh1 Rh2 50.30(15) . . ?
C28 Rh1 Rh2 49.91(15) . . ?
C2 Rh1 Rh2 149.39(17) . . ?
C3 Rh1 Rh2 171.49(19) . . ?
C4 Rh1 Rh2 135.76(16) . . ?
C1 Rh1 Rh2 121.03(15) . . ?
S1 Rh1 Rh2 94.48(4) . . ?
C5 Rh1 Rh2 115.42(15) . . ?
C28 Rh2 C27 98.4(2) . . ?
C28 Rh2 C16 103.6(2) . . ?
C27 Rh2 C16 155.9(2) . . ?
C28 Rh2 C17 138.9(2) . . ?
C27 Rh2 C17 122.4(2) . . ?
C16 Rh2 C17 37.7(2) . . ?
C28 Rh2 C18 156.2(2) . . ?
C27 Rh2 C18 93.8(2) . . ?
C16 Rh2 C18 62.18(19) . . ?
C17 Rh2 C18 37.0(2) . . ?
C28 Rh2 C14 121.1(2) . . ?
C27 Rh2 C14 98.3(2) . . ?
C16 Rh2 C14 61.70(19) . . ?
C17 Rh2 C14 61.3(2) . . ?
C18 Rh2 C14 36.30(19) . . ?
C28 Rh2 C15 95.6(2) . . ?
C27 Rh2 C15 131.4(2) . . ?
C16 Rh2 C15 37.0(2) . . ?
C17 Rh2 C15 61.9(2) . . ?
C18 Rh2 C15 61.36(19) . . ?
C14 Rh2 C15 36.8(2) . . ?
C28 Rh2 S2 87.02(18) . . ?
C27 Rh2 S2 87.95(17) . . ?
C16 Rh2 S2 102.84(15) . . ?
C17 Rh2 S2 90.05(15) . . ?
C18 Rh2 S2 113.85(14) . . ?
C14 Rh2 S2 149.48(14) . . ?
C15 Rh2 S2 139.22(15) . . ?
C28 Rh2 Rh1 49.79(14) . . ?
C27 Rh2 Rh1 49.43(15) . . ?
C16 Rh2 Rh1 148.36(15) . . ?
C17 Rh2 Rh1 170.93(16) . . ?
C18 Rh2 Rh1 134.36(14) . . ?
C14 Rh2 Rh1 113.43(13) . . ?
C15 Rh2 Rh1 119.10(13) . . ?
S2 Rh2 Rh1 93.37(4) . . ?
O2 S1 O1 121.9(10) . . ?
O2 S1 O6 68.3(10) . . ?
O1 S1 O6 114.2(4) . . ?
O2 S1 O5 105.1(11) . . ?
O1 S1 O5 77.3(7) . . ?
O6 S1 O5 42.4(7) . . ?
O2 S1 Rh1 123.2(9) . . ?
O1 S1 Rh1 111.3(3) . . ?
O6 S1 Rh1 107.7(2) . . ?
O5 S1 Rh1 104.6(5) . . ?
O3 S2 O4 117.1(4) . . ?
O3 S2 O5 64.0(8) . . ?
O4 S2 O5 129.2(8) . . ?
O3 S2 O6 105.1(4) . . ?
O4 S2 O6 94.6(3) . . ?
O5 S2 O6 45.1(8) . . ?
O3 S2 Rh2 115.5(3) . . ?
O4 S2 Rh2 113.9(2) . . ?
O5 S2 Rh2 108.3(6) . . ?
O6 S2 Rh2 107.56(18) . . ?
S1 O2 O6 65.2(8) . . ?
S2 O3 O5 65.3(7) . . ?
O6 O5 O3 116.9(15) . . ?
O6 O5 S2 71.5(10) . . ?
O3 O5 S2 50.6(7) . . ?
O6 O5 S1 58.0(8) . . ?
O3 O5 S1 160.1(10) . . ?
S2 O5 S1 113.5(10) . . ?
O5 O6 S1 79.5(9) . . ?
O5 O6 O2 118.7(13) . . ?
S1 O6 O2 46.4(7) . . ?
O5 O6 S2 63.4(9) . . ?
S1 O6 S2 122.5(3) . . ?
O2 O6 S2 162.7(7) . . ?
C13 O7 C12 113.8(8) . . ?
C26 O8 C25 111.8(6) . . ?
C5 C1 C2 108.5(5) . . ?
C5 C1 C6 125.6(6) . . ?
C2 C1 C6 125.6(5) . . ?
C5 C1 Rh1 73.1(3) . . ?
C2 C1 Rh1 69.4(3) . . ?
C6 C1 Rh1 127.9(4) . . ?
C1 C2 C3 107.8(5) . . ?
C1 C2 C7 127.1(7) . . ?
C3 C2 C7 124.8(7) . . ?
C1 C2 Rh1 73.7(3) . . ?
C3 C2 Rh1 71.9(3) . . ?
C7 C2 Rh1 125.3(4) . . ?
C4 C3 C2 107.5(5) . . ?
C4 C3 C8 127.0(7) . . ?
C2 C3 C8 125.4(7) . . ?
C4 C3 Rh1 72.4(3) . . ?
C2 C3 Rh1 70.6(3) . . ?
C8 C3 Rh1 126.0(5) . . ?
C3 C4 C5 108.8(5) . . ?
C3 C4 C9 125.0(7) . . ?
C5 C4 C9 125.9(6) . . ?
C3 C4 Rh1 70.8(3) . . ?
C5 C4 Rh1 73.8(3) . . ?
C9 C4 Rh1 126.7(5) . . ?
C1 C5 C4 107.4(5) . . ?
C1 C5 C10 127.3(6) . . ?
C4 C5 C10 124.9(5) . . ?
C1 C5 Rh1 70.7(3) . . ?
C4 C5 Rh1 69.9(3) . . ?
C10 C5 Rh1 130.5(4) . . ?
C1 C6 C11 111.5(6) . . ?
C1 C6 H6A 109.3 . . ?
C11 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C11 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
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 112.8(6) . . ?
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 . . ?
O7 C12 C11 109.2(6) . . ?
O7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
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 108.7(5) . . ?
C18 C14 C19 125.8(5) . . ?
C15 C14 C19 124.9(5) . . ?
C18 C14 Rh2 71.2(3) . . ?
C15 C14 Rh2 71.8(3) . . ?
C19 C14 Rh2 129.8(4) . . ?
C16 C15 C14 107.2(4) . . ?
C16 C15 C20 125.5(6) . . ?
C14 C15 C20 127.2(5) . . ?
C16 C15 Rh2 69.3(3) . . ?
C14 C15 Rh2 71.4(3) . . ?
C20 C15 Rh2 127.3(4) . . ?
C15 C16 C17 108.1(5) . . ?
C15 C16 C21 127.3(6) . . ?
C17 C16 C21 123.9(6) . . ?
C15 C16 Rh2 73.7(3) . . ?
C17 C16 Rh2 71.7(3) . . ?
C21 C16 Rh2 127.8(4) . . ?
C18 C17 C16 107.5(5) . . ?
C18 C17 C22 125.0(6) . . ?
C16 C17 C22 127.3(6) . . ?
C18 C17 Rh2 72.3(3) . . ?
C16 C17 Rh2 70.6(3) . . ?
C22 C17 Rh2 126.4(4) . . ?
C14 C18 C17 108.4(5) . . ?
C14 C18 C23 126.9(6) . . ?
C17 C18 C23 124.6(5) . . ?
C14 C18 Rh2 72.5(3) . . ?
C17 C18 Rh2 70.7(3) . . ?
C23 C18 Rh2 126.2(4) . . ?
C14 C19 C24 110.3(5) . . ?
C14 C19 H19A 109.6 . . ?
C24 C19 H19A 109.6 . . ?
C14 C19 H19B 109.6 . . ?
C24 C19 H19B 109.6 . . ?
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 113.3(6) . . ?
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 107.7(5) . . ?
O8 C25 H25A 110.2 . . ?
C24 C25 H25A 110.2 . . ?
O8 C25 H25B 110.2 . . ?
C24 C25 H25B 110.2 . . ?
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 80.28(18) . . ?
Rh1 C27 H27A 115.2 . . ?
Rh2 C27 H27A 115.2 . . ?
Rh1 C27 H27B 115.2 . . ?
Rh2 C27 H27B 115.2 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 80.31(19) . . ?
Rh1 C28 H28A 115.2 . . ?
Rh2 C28 H28A 115.2 . . ?
Rh1 C28 H28B 115.2 . . ?
Rh2 C28 H28B 115.2 . . ?
H28A C28 H28B 112.2 . . ?
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 2.027(5) . ?
Rh1 C28 2.038(5) . ?
Rh1 C2 2.227(5) . ?
Rh1 C3 2.243(6) . ?
Rh1 C4 2.264(5) . ?
Rh1 C1 2.283(5) . ?
Rh1 S1 2.2863(14) . ?
Rh1 C5 2.315(5) . ?
Rh1 Rh2 2.6302(5) . ?
Rh2 C28 2.041(5) . ?
Rh2 C27 2.053(5) . ?
Rh2 C16 2.221(5) . ?
Rh2 C17 2.236(5) . ?
Rh2 C18 2.257(5) . ?
Rh2 C14 2.274(5) . ?
Rh2 C15 2.279(5) . ?
Rh2 S2 2.2841(13) . ?
S1 O2 1.297(18) . ?
S1 O1 1.447(6) . ?
S1 O6 1.626(6) . ?
S1 O5 1.88(2) . ?
S2 O3 1.388(6) . ?
S2 O4 1.423(5) . ?
S2 O5 1.631(19) . ?
S2 O6 1.731(6) . ?
O2 O6 1.66(2) . ?
O3 O5 1.61(2) . ?
O5 O6 1.29(2) . ?
O7 C13 1.400(11) . ?
O7 C12 1.412(11) . ?
O8 C26 1.391(10) . ?
O8 C25 1.413(9) . ?
C1 C5 1.426(7) . ?
C1 C2 1.426(8) . ?
C1 C6 1.493(9) . ?
C2 C3 1.436(10) . ?
C2 C7 1.495(9) . ?
C3 C4 1.421(9) . ?
C3 C8 1.492(10) . ?
C4 C5 1.429(9) . ?
C4 C9 1.491(9) . ?
C5 C10 1.493(9) . ?
C6 C11 1.524(8) . ?
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 1.494(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 1.411(7) . ?
C14 C15 1.436(8) . ?
C14 C19 1.485(8) . ?
C15 C16 1.429(8) . ?
C15 C20 1.493(8) . ?
C16 C17 1.440(8) . ?
C16 C21 1.482(8) . ?
C17 C18 1.426(8) . ?
C17 C22 1.496(8) . ?
C18 C23 1.501(8) . ?
C19 C24 1.547(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 1.500(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 -105.8(8) . . . . ?
O5 S1 O2 O6 -21.7(8) . . . . ?
Rh1 S1 O2 O6 97.5(7) . . . . ?
O4 S2 O3 O5 -122.7(8) . . . . ?
O6 S2 O3 O5 -19.4(8) . . . . ?
Rh2 S2 O3 O5 98.9(8) . . . . ?
S2 O3 O5 O6 28.7(9) . . . . ?
S2 O3 O5 S1 -41(4) . . . . ?
O3 S2 O5 O6 -153.2(9) . . . . ?
O4 S2 O5 O6 -48.3(10) . . . . ?
Rh2 S2 O5 O6 96.8(7) . . . . ?
O4 S2 O5 O3 104.9(8) . . . . ?
O6 S2 O5 O3 153.2(9) . . . . ?
Rh2 S2 O5 O3 -110.0(4) . . . . ?
O3 S2 O5 S1 165.8(14) . . . . ?
O4 S2 O5 S1 -89.3(10) . . . . ?
O6 S2 O5 S1 -41.1(8) . . . . ?
Rh2 S2 O5 S1 55.8(12) . . . . ?
O2 S1 O5 O6 30.6(12) . . . . ?
O1 S1 O5 O6 150.5(8) . . . . ?
Rh1 S1 O5 O6 -100.4(6) . . . . ?
O2 S1 O5 O3 112(4) . . . . ?
O1 S1 O5 O3 -128(4) . . . . ?
O6 S1 O5 O3 81(4) . . . . ?
Rh1 S1 O5 O3 -19(5) . . . . ?
O2 S1 O5 S2 77.8(15) . . . . ?
O1 S1 O5 S2 -162.2(12) . . . . ?
O6 S1 O5 S2 47.2(9) . . . . ?
Rh1 S1 O5 S2 -53.2(12) . . . . ?
O3 O5 O6 S1 -157.8(11) . . . . ?
S2 O5 O6 S1 -134.8(5) . . . . ?
O3 O5 O6 O2 176.3(10) . . . . ?
S2 O5 O6 O2 -160.6(8) . . . . ?
S1 O5 O6 O2 -25.9(9) . . . . ?
O3 O5 O6 S2 -23.0(7) . . . . ?
S1 O5 O6 S2 134.8(5) . . . . ?
O2 S1 O6 O5 -148.1(13) . . . . ?
O1 S1 O6 O5 -31.7(9) . . . . ?
Rh1 S1 O6 O5 92.5(8) . . . . ?
O1 S1 O6 O2 116.4(11) . . . . ?
O5 S1 O6 O2 148.1(13) . . . . ?
Rh1 S1 O6 O2 -119.4(10) . . . . ?
O2 S1 O6 S2 163.0(11) . . . . ?
O1 S1 O6 S2 -80.6(5) . . . . ?
O5 S1 O6 S2 -48.8(8) . . . . ?
Rh1 S1 O6 S2 43.6(5) . . . . ?
S1 O2 O6 O5 36.3(13) . . . . ?
S1 O2 O6 S2 -56(3) . . . . ?
O3 S2 O6 O5 24.9(9) . . . . ?
O4 S2 O6 O5 144.5(9) . . . . ?
Rh2 S2 O6 O5 -98.6(8) . . . . ?
O3 S2 O6 S1 80.8(5) . . . . ?
O4 S2 O6 S1 -159.6(5) . . . . ?
O5 S2 O6 S1 55.9(9) . . . . ?
Rh2 S2 O6 S1 -42.7(5) . . . . ?
O3 S2 O6 O2 126(3) . . . . ?
O4 S2 O6 O2 -114(3) . . . . ?
O5 S2 O6 O2 101(3) . . . . ?
Rh2 S2 O6 O2 3(3) . . . . ?
C5 C1 C2 C3 -1.1(6) . . . . ?
C6 C1 C2 C3 173.1(5) . . . . ?
Rh1 C1 C2 C3 -64.3(4) . . . . ?
C5 C1 C2 C7 -174.6(6) . . . . ?
C6 C1 C2 C7 -0.4(9) . . . . ?
Rh1 C1 C2 C7 122.2(6) . . . . ?
C5 C1 C2 Rh1 63.1(4) . . . . ?
C6 C1 C2 Rh1 -122.6(5) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C7 C2 C3 C4 175.7(6) . . . . ?
Rh1 C2 C3 C4 -63.5(4) . . . . ?
C1 C2 C3 C8 -173.6(6) . . . . ?
C7 C2 C3 C8 0.1(10) . . . . ?
Rh1 C2 C3 C8 120.9(6) . . . . ?
C1 C2 C3 Rh1 65.5(4) . . . . ?
C7 C2 C3 Rh1 -120.8(6) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C8 C3 C4 C5 173.4(6) . . . . ?
Rh1 C3 C4 C5 -64.4(4) . . . . ?
C2 C3 C4 C9 -175.7(6) . . . . ?
C8 C3 C4 C9 -0.3(10) . . . . ?
Rh1 C3 C4 C9 121.9(6) . . . . ?
C2 C3 C4 Rh1 62.4(4) . . . . ?
C8 C3 C4 Rh1 -122.2(6) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
C6 C1 C5 C4 -174.4(5) . . . . ?
Rh1 C1 C5 C4 60.6(4) . . . . ?
C2 C1 C5 C10 172.4(6) . . . . ?
C6 C1 C5 C10 -1.8(9) . . . . ?
Rh1 C1 C5 C10 -126.8(6) . . . . ?
C2 C1 C5 Rh1 -60.8(3) . . . . ?
C6 C1 C5 Rh1 125.0(5) . . . . ?
C3 C4 C5 C1 1.4(6) . . . . ?
C9 C4 C5 C1 175.0(6) . . . . ?
Rh1 C4 C5 C1 -61.2(4) . . . . ?
C3 C4 C5 C10 -171.4(6) . . . . ?
C9 C4 C5 C10 2.2(10) . . . . ?
Rh1 C4 C5 C10 126.0(6) . . . . ?
C3 C4 C5 Rh1 62.5(4) . . . . ?
C9 C4 C5 Rh1 -123.9(6) . . . . ?
C5 C1 C6 C11 89.8(8) . . . . ?
C2 C1 C6 C11 -83.4(8) . . . . ?
Rh1 C1 C6 C11 -174.0(5) . . . . ?
C1 C6 C11 C12 -175.9(6) . . . . ?
C13 O7 C12 C11 177.3(8) . . . . ?
C6 C11 C12 O7 -62.8(9) . . . . ?
C18 C14 C15 C16 1.6(6) . . . . ?
C19 C14 C15 C16 173.4(5) . . . . ?
Rh2 C14 C15 C16 -60.4(3) . . . . ?
C18 C14 C15 C20 -174.8(5) . . . . ?
C19 C14 C15 C20 -3.0(9) . . . . ?
Rh2 C14 C15 C20 123.3(6) . . . . ?
C18 C14 C15 Rh2 61.9(4) . . . . ?
C19 C14 C15 Rh2 -126.3(5) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C20 C15 C16 C17 174.3(5) . . . . ?
Rh2 C15 C16 C17 -64.0(4) . . . . ?
C14 C15 C16 C21 -172.8(6) . . . . ?
C20 C15 C16 C21 3.6(9) . . . . ?
Rh2 C15 C16 C21 125.4(6) . . . . ?
C14 C15 C16 Rh2 61.8(3) . . . . ?
C20 C15 C16 Rh2 -121.8(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C21 C16 C17 C18 173.0(5) . . . . ?
Rh2 C16 C17 C18 -63.2(4) . . . . ?
C15 C16 C17 C22 -173.2(5) . . . . ?
C21 C16 C17 C22 -2.2(9) . . . . ?
Rh2 C16 C17 C22 121.5(6) . . . . ?
C15 C16 C17 Rh2 65.3(3) . . . . ?
C21 C16 C17 Rh2 -123.7(6) . . . . ?
C15 C14 C18 C17 -0.3(6) . . . . ?
C19 C14 C18 C17 -172.0(5) . . . . ?
Rh2 C14 C18 C17 62.0(4) . . . . ?
C15 C14 C18 C23 175.1(5) . . . . ?
C19 C14 C18 C23 3.4(9) . . . . ?
Rh2 C14 C18 C23 -122.5(6) . . . . ?
C15 C14 C18 Rh2 -62.3(4) . . . . ?
C19 C14 C18 Rh2 125.9(5) . . . . ?
C16 C17 C18 C14 -1.1(6) . . . . ?
C22 C17 C18 C14 174.3(5) . . . . ?
Rh2 C17 C18 C14 -63.2(4) . . . . ?
C16 C17 C18 C23 -176.6(5) . . . . ?
C22 C17 C18 C23 -1.3(9) . . . . ?
Rh2 C17 C18 C23 121.2(6) . . . . ?
C16 C17 C18 Rh2 62.1(4) . . . . ?
C22 C17 C18 Rh2 -122.5(6) . . . . ?
C18 C14 C19 C24 85.4(7) . . . . ?
C15 C14 C19 C24 -85.0(7) . . . . ?
Rh2 C14 C19 C24 -179.9(4) . . . . ?
C14 C19 C24 C25 -168.1(6) . . . . ?
C26 O8 C25 C24 173.4(8) . . . . ?
C19 C24 C25 O8 69.1(8) . . . . ?
