#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:33:56 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708930.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_7708930
loop_
_publ_author_name
'Kajiwara, Yuu'
'Miyata, Seiya'
'Nakai, Hidetaka'
_publ_section_title
;
Unusual motion of the n-methoxypropyl moiety observed in the
photochromic crystals of an organorhodium dithionite complex with
n-methoxypropyltetramethylcyclopentadienyl ligands.
;
_journal_issue 1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 48
_journal_page_last 52
_journal_paper_doi 10.1039/d1dt03347f
_journal_volume 51
_journal_year 2021
_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
;
2021-10-02 deposited with the CCDC. 2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha 90.0000
_cell_angle_beta 92.884(4)
_cell_angle_gamma 90.0000
_cell_formula_units_Z 4
_cell_length_a 15.1520(6)
_cell_length_b 19.2929(11)
_cell_length_c 10.7055(5)
_cell_measurement_reflns_used 8320
_cell_measurement_temperature 296
_cell_measurement_theta_max 31.29
_cell_measurement_theta_min 3.44
_cell_volume 3125.5(3)
_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 0.909
_diffrn_measurement_device_type 'Rigaku XtaLAB P200'
_diffrn_measurement_method \w
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71075
_diffrn_reflns_av_R_equivalents 0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 18758
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.266
_diffrn_reflns_theta_min 2.610
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.225
_exptl_absorpt_correction_T_max 0.885
_exptl_absorpt_correction_T_min 0.816
_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 1.591
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 1536.00
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.150
_exptl_crystal_size_min 0.100
_refine_diff_density_max 1.21
_refine_diff_density_min -0.55
_refine_ls_abs_structure_details
;
Flack x determined using 2656 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack -0.06(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.055
_refine_ls_hydrogen_treatment constr
_refine_ls_number_parameters 370
_refine_ls_number_reflns 8106
_refine_ls_number_restraints 2
_refine_ls_R_factor_all 0.0523
_refine_ls_R_factor_gt 0.0422
_refine_ls_shift/su_max 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^+4.2557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1033
_refine_ls_wR_factor_ref 0.1088
_reflns_Friedel_coverage 0.748
_reflns_Friedel_fraction_full 0.854
_reflns_Friedel_fraction_max 0.681
_reflns_number_gt 6973
_reflns_number_total 8106
_reflns_threshold_expression F^2^>2.0\s(F^2^)
_cod_data_source_file d1dt03347f2.cif
_cod_data_source_block sample4
_cod_depositor_comments
'Adding full bibliography for 7708925--7708931.cif.'
_cod_database_code 7708930
_shelx_res_file
;
shelxl.res created by SHELXL-2014/7
TITL sample4
CELL 0.71075 15.15200 19.29290 10.70550 90.00000 92.88400 90.00000
ZERR 4 0.00060 0.00110 0.00050 0.00000 0.00400 0.00000
LATT -7
SYMM +X, -Y, .50+Z
SFAC C H RH S O
UNIT 112 184 8 8 24
L.S. 30
FMAP 2
PLAN 5
WPDB -2
HTAB
BOND $H
CONF
LIST 4
TEMP 23.0
ACTA
SIZE 0.200 0.150 0.100
WGHT 0.052300 4.255700
FVAR 0.22123
RH1 3 0.561828 0.141783 0.447820 11.00000 0.03783 0.04647 =
0.04144 0.00084 0.00557 -0.00311
RH2 3 0.487892 0.228085 0.601080 11.00000 0.03161 0.05492 =
0.04308 -0.00720 -0.00478 0.00186
S1 4 0.695606 0.144286 0.556125 11.00000 0.03685 0.10683 =
0.06864 -0.00105 -0.00205 0.01510
S2 4 0.612252 0.236309 0.730869 11.00000 0.04588 0.11996 =
0.07005 -0.03132 -0.02465 0.01123
O1 5 0.715767 0.091396 0.634936 10.74000 0.06524 0.13046 =
0.12419 0.04356 0.00841 0.03007
O2 5 0.764790 0.173905 0.487456 10.86000 0.05526 0.13107 =
0.11176 0.01838 0.00488 -0.01979
O3 5 0.606256 0.199652 0.844361 10.95000 0.10041 0.14553 =
0.08174 0.00655 -0.04509 0.02085
O4 5 0.659232 0.294961 0.723493 10.51000 0.05903 0.14923 =
0.09982 -0.02857 -0.01540 -0.01715
O5 5 0.677604 0.162622 0.698212 10.31000 0.04371 0.08236 =
0.05788 -0.00439 -0.01693 0.02644
O6 5 0.698196 0.220857 0.646277 10.63000 0.03757 0.12266 =
0.09624 -0.02215 -0.01480 -0.00353
O7 5 0.237073 -0.026302 0.387783 11.00000 0.10400 0.22368 =
0.16662 -0.03638 0.03382 -0.07670
O8 5 0.499965 0.545032 0.670218 11.00000 0.10759 0.07789 =
0.19488 0.02204 -0.01230 -0.00713
C1 1 0.463937 0.083535 0.318364 11.00000 0.05267 0.05443 =
0.05934 -0.01116 0.00883 -0.01061
C2 1 0.525924 0.035550 0.370756 11.00000 0.07209 0.04925 =
0.06308 -0.00747 0.01808 -0.00685
C3 1 0.610727 0.053757 0.332329 11.00000 0.06973 0.07148 =
0.07242 -0.02306 0.00767 0.00662
C4 1 0.601125 0.113626 0.257682 11.00000 0.06996 0.08781 =
0.05493 -0.01921 0.02674 -0.02340
C5 1 0.511385 0.131926 0.245836 11.00000 0.10010 0.05530 =
0.04321 -0.00521 -0.00425 -0.00832
C6 1 0.366298 0.078229 0.331053 11.00000 0.05056 0.08823 =
0.10252 -0.03755 0.00733 -0.00581
AFIX 23
H6A 2 0.339690 0.123531 0.317759 11.00000 -1.20000
H6B 2 0.354706 0.063421 0.415252 11.00000 -1.20000
AFIX 0
C7 1 0.506747 -0.027139 0.446458 11.00000 0.15024 0.05204 =
0.09961 0.01300 0.01298 -0.01409
AFIX 137
H7A 2 0.539414 -0.024707 0.525529 11.00000 -1.20000
H7B 2 0.523831 -0.067954 0.402420 11.00000 -1.20000
H7C 2 0.444660 -0.029079 0.460117 11.00000 -1.20000
AFIX 0
C8 1 0.692407 0.013406 0.355371 11.00000 0.07905 0.12257 =
0.15656 -0.06528 0.00566 0.02754
AFIX 137
H8A 2 0.693429 -0.024362 0.297079 11.00000 -1.20000
H8B 2 0.694395 -0.004497 0.439133 11.00000 -1.20000
H8C 2 0.742653 0.042769 0.344923 11.00000 -1.20000
AFIX 0
C9 1 0.676739 0.145017 0.189784 11.00000 0.12016 0.14959 =
0.08648 -0.02362 0.05818 -0.06104
AFIX 137
H9A 2 0.660723 0.190764 0.161590 11.00000 -1.20000
H9B 2 0.689177 0.116631 0.119147 11.00000 -1.20000
H9C 2 0.728268 0.147562 0.245556 11.00000 -1.20000
AFIX 0
C10 1 0.473329 0.186486 0.163672 11.00000 0.16171 0.08867 =
0.06095 0.01060 -0.01506 0.00325
AFIX 137
H10A 2 0.476232 0.172390 0.077977 11.00000 -1.20000
H10B 2 0.506124 0.228645 0.176957 11.00000 -1.20000
H10C 2 0.412790 0.194036 0.182452 11.00000 -1.20000
AFIX 0
C11 1 0.324077 0.026846 0.237154 11.00000 0.05977 0.12457 =
0.11632 -0.04779 0.00474 -0.02445
AFIX 23
H11A 2 0.323112 0.046613 0.153785 11.00000 -1.20000
H11B 2 0.358819 -0.015381 0.237008 11.00000 -1.20000
AFIX 0
C12 1 0.230575 0.010216 0.271682 11.00000 0.06783 0.21274 =
0.14457 -0.07788 0.00932 -0.04675
AFIX 23
H12A 2 0.196885 0.052558 0.280201 11.00000 -1.20000
H12B 2 0.201235 -0.018218 0.207432 11.00000 -1.20000
AFIX 0
C13 1 0.160802 -0.044275 0.437570 11.00000 0.12135 0.45060 =
0.15135 -0.04531 0.05970 -0.10654
AFIX 33
H13A 2 0.173154 -0.068376 0.514936 11.00000 -1.20000
H13B 2 0.126967 -0.003354 0.452910 11.00000 -1.20000
H13C 2 0.127740 -0.073951 0.380470 11.00000 -1.20000
AFIX 0
C14 1 0.419936 0.330797 0.610814 11.00000 0.03821 0.05674 =
0.07676 0.00518 -0.00160 0.00715
C15 1 0.419441 0.299496 0.730585 11.00000 0.03892 0.07077 =
0.05780 0.00111 -0.00542 0.01139
C16 1 0.369105 0.237083 0.719978 11.00000 0.04991 0.05837 =
0.06472 -0.00284 0.02113 0.01356
C17 1 0.335204 0.231897 0.595206 11.00000 0.03648 0.06721 =
0.07455 -0.01873 0.00848 -0.00170
C18 1 0.365376 0.288597 0.526106 11.00000 0.03412 0.07577 =
0.06170 0.00147 -0.00838 0.01011
C19 1 0.459431 0.399460 0.582776 11.00000 0.04108 0.06594 =
0.12441 0.01615 0.00114 0.00701
AFIX 23
H19A 2 0.473584 0.400961 0.495454 11.00000 -1.20000
H19B 2 0.513951 0.405324 0.633123 11.00000 -1.20000
AFIX 0
C20 1 0.458499 0.327881 0.850365 11.00000 0.07228 0.09230 =
0.08441 -0.03747 -0.00745 0.02097
AFIX 137
H20A 2 0.412088 0.338902 0.904877 11.00000 -1.20000
H20B 2 0.491503 0.369059 0.833797 11.00000 -1.20000
H20C 2 0.497084 0.293977 0.889629 11.00000 -1.20000
AFIX 0
C21 1 0.344379 0.190644 0.826509 11.00000 0.10293 0.07783 =
0.11029 0.02044 0.04891 0.01274
AFIX 137
H21A 2 0.305859 0.215280 0.879492 11.00000 -1.20000
H21B 2 0.396871 0.177019 0.874210 11.00000 -1.20000
H21C 2 0.314709 0.150152 0.793455 11.00000 -1.20000
AFIX 0
C22 1 0.267038 0.180471 0.549300 11.00000 0.04680 0.11756 =
0.13658 -0.04573 0.01437 -0.01245
AFIX 137
H22A 2 0.258888 0.183895 0.460004 11.00000 -1.20000
H22B 2 0.212132 0.190021 0.586880 11.00000 -1.20000
H22C 2 0.286387 0.134525 0.571582 11.00000 -1.20000
AFIX 0
C23 1 0.340036 0.306325 0.393767 11.00000 0.05569 0.18430 =
0.07171 0.02331 -0.01490 0.02201
AFIX 137
H23A 2 0.278626 0.318726 0.386837 11.00000 -1.20000
H23B 2 0.350081 0.267005 0.341394 11.00000 -1.20000
H23C 2 0.375063 0.344675 0.367743 11.00000 -1.20000
AFIX 0
C24 1 0.395571 0.459438 0.610137 11.00000 0.05527 0.08581 =
0.23626 0.05506 0.00847 0.00913
AFIX 23
H24A 2 0.341365 0.453271 0.559213 11.00000 -1.20000
H24B 2 0.380776 0.456956 0.697131 11.00000 -1.20000
AFIX 0
C25 1 0.431807 0.529084 0.585429 11.00000 0.08429 0.07370 =
0.19490 0.04121 0.00351 0.03382
AFIX 23
H25A 2 0.453022 0.530418 0.501473 11.00000 -1.20000
H25B 2 0.385354 0.563409 0.590565 11.00000 -1.20000
AFIX 0
C26 1 0.531802 0.609821 0.655220 11.00000 0.21606 0.09964 =
0.11626 -0.00628 -0.01422 0.01909
AFIX 137
H26A 2 0.483763 0.642319 0.652168 11.00000 -1.20000
H26B 2 0.562009 0.612172 0.578629 11.00000 -1.20000
H26C 2 0.572236 0.620966 0.724214 11.00000 -1.20000
AFIX 0
C27 1 0.502362 0.123281 0.612722 11.00000 0.05256 0.05941 =
0.04561 0.00581 0.00761 0.01134
AFIX 23
H27A 2 0.447853 0.096910 0.605040 11.00000 -1.20000
H27B 2 0.541459 0.107024 0.681058 11.00000 -1.20000
AFIX 0
C28 1 0.563944 0.247376 0.451878 11.00000 0.04922 0.03870 =
0.06645 -0.01088 0.00685 -0.00475
AFIX 23
H28A 2 0.533565 0.269996 0.381131 11.00000 -1.20000
H28B 2 0.621224 0.267943 0.472696 11.00000 -1.20000
AFIX 0
HKLF 4
REM sample4
REM R1 = 0.0422 for 6973 Fo > 4sig(Fo) and 0.0523 for all 8106 data
REM 370 parameters refined using 2 restraints
END
WGHT 0.0515 4.3982
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak 1.210, deepest hole -0.553, 1-sigma level 0.093
Q1 1 0.5101 0.2611 0.5815 11.00000 0.05 1.14
Q2 1 0.5400 0.1633 0.3947 11.00000 0.05 1.04
Q3 1 0.5828 0.1604 0.5048 11.00000 0.05 0.89
Q4 1 0.4751 0.2590 0.6420 11.00000 0.05 0.82
Q5 1 0.6366 0.2223 0.2983 11.00000 0.05 0.76
;
_shelx_res_checksum 55474
_shelx_hkl_file
;
0 0 2 973.37 38.36
0 0 3 1.39 0.68
0 0 4 645.00 26.06
0 0 4 703.90 26.32
0 0 -4 674.90 26.92
0 0 5 -0.03 1.32
0 0 5 0.86 0.44
0 0 -5 0.64 1.18
0 0 6 1118.59 45.07
0 0 6 1231.38 45.53
0 0 -6 1295.04 51.48
0 0 7 -2.86 2.79
0 0 7 -0.33 0.59
0 0 -7 -1.74 1.89
0 0 8 678.81 27.74
0 0 8 831.81 28.61
0 0 -8 840.89 33.99
0 0 9 -2.64 3.54
0 0 -9 -2.58 3.18
0 0 -9 -3.20 2.66
0 0 10 47.66 4.95
0 0 -10 43.86 4.07
0 0 -10 40.21 4.57
0 0 11 -4.99 4.81
0 0 -11 -4.44 4.59
0 0 -11 -4.97 3.71
0 0 12 79.22 6.89
0 0 -12 91.58 6.99
0 0 -12 87.73 6.24
0 0 13 0.07 6.20
0 0 -13 1.57 5.55
0 0 -13 -0.31 4.61
0 0 14 77.09 7.95
0 0 -14 81.25 8.21
0 0 -14 88.04 7.12
0 -2 1 3853.83 151.36
0 2 1 3861.29 151.38
0 2 2 2500.07 92.11
0 -2 2 2360.12 92.08
0 2 -2 2319.45 92.20
0 -2 -2 2381.26 92.23
0 -2 3 187.16 7.64
0 2 3 180.64 7.83
0 2 3 203.82 7.84
0 2 -3 157.82 6.52
0 -2 -3 166.97 6.66
0 2 4 78.47 3.59
0 -2 4 76.16 3.27
0 2 4 76.96 3.60
0 -2 -4 75.49 3.48
0 2 -4 76.46 3.25
0 -2 5 563.75 22.32
0 2 5 552.95 22.46
0 -2 5 544.89 22.12
0 2 5 586.42 22.51
0 -2 -5 559.83 21.52
0 -2 -5 529.92 21.56
0 2 -5 524.08 21.19
0 2 6 412.39 16.73
0 -2 6 451.38 16.58
0 -2 6 458.95 16.22
0 -2 -6 406.01 17.05
0 -2 -6 432.18 17.20
0 -2 7 343.98 13.84
0 -2 7 332.90 13.31
0 2 7 317.81 13.23
0 -2 -7 388.26 16.03
0 -2 -7 415.00 15.96
0 2 8 326.60 11.95
0 -2 8 353.74 11.68
0 -2 -8 343.71 14.63
0 -2 -8 359.48 14.52
0 2 -8 324.85 14.60
0 2 9 132.98 6.32
0 -2 9 152.06 6.01
0 -2 -9 150.19 7.45
0 -2 -9 142.61 7.03
0 2 -9 145.30 7.35
0 -2 10 42.83 4.58
0 2 10 46.51 5.09
0 -2 -10 37.13 3.62
0 2 -10 36.96 4.06
0 -2 -10 46.08 4.50
0 -2 11 65.73 5.68
0 2 11 72.57 6.35
0 -2 -11 60.46 4.86
0 -2 -11 80.03 5.98
0 2 -11 70.69 5.47
0 2 12 27.40 6.25
0 -2 12 23.77 5.35
0 -2 -12 23.57 5.21
0 -2 -12 21.34 4.01
0 2 -12 32.02 4.94
0 2 -12 28.55 5.81
0 -2 13 23.33 5.98
0 2 13 29.07 6.77
0 2 -13 30.61 6.44
0 -2 -13 32.15 6.08
0 -2 -13 33.03 4.74
0 2 -13 26.05 5.43
0 -2 14 27.14 6.54
0 2 14 16.57 7.18
0 2 -14 34.13 6.91
0 -2 -14 30.18 6.61
0 2 -14 26.11 6.00
0 -2 -14 25.88 5.32
0 2 15 -1.15 7.66
0 -4 0 255.40 10.22
0 4 -1 944.12 37.18
0 -4 -1 945.53 37.31
0 4 2 1012.15 40.25
0 4 2 1022.57 40.13
0 4 -2 984.33 38.89
0 4 3 1319.72 51.52
0 4 3 1288.37 51.62
0 -4 -3 1234.84 50.30
0 -4 -3 1316.90 50.43
0 4 -3 1286.88 50.31
0 -4 4 779.66 32.49
0 4 4 846.09 32.75
0 4 4 867.83 32.73
0 -4 -4 833.14 32.64
0 -4 -4 848.14 32.78
0 4 -4 796.95 32.56
0 4 5 477.96 19.09
0 4 5 464.95 19.12
0 -4 5 467.84 18.77
0 4 -5 454.56 16.11
0 -4 -5 448.14 16.26
0 -4 -5 464.00 16.47
0 4 6 181.66 7.68
0 4 6 165.20 7.84
0 -4 -6 177.04 6.57
0 -4 -6 171.34 6.31
0 4 -6 163.79 5.99
0 -4 7 271.01 11.46
0 4 7 285.56 11.70
0 4 7 261.90 11.93
0 -4 -7 289.78 9.98
0 -4 -7 280.67 9.67
0 -4 8 362.67 14.06
0 4 8 386.43 14.65
0 -4 -8 408.19 12.77
0 -4 -8 393.21 12.33
0 4 9 10.04 4.33
0 -4 9 12.15 3.25
0 4 9 8.62 0.87
0 -4 -9 16.68 3.24
0 -4 -9 19.94 2.39
0 4 -9 10.05 3.51
0 4 10 281.58 12.64
0 -4 10 261.91 11.91
0 -4 -10 292.62 12.42
0 4 -10 268.03 12.83
0 -4 -10 284.16 12.86
0 -4 11 11.15 4.14
0 4 11 10.84 5.56
0 -4 -11 2.00 2.97
0 4 -11 7.52 4.52
0 -4 -11 7.49 4.20
0 -4 12 14.83 4.84
0 4 12 24.18 6.14
0 -4 -12 21.35 3.69
0 -4 -12 21.74 4.94
0 4 -12 23.57 5.23
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10 -8 5 20.44 2.70
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10 8 6 182.38 8.50
10 -8 6 163.42 8.33
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-10 8 -6 155.51 7.49
10 8 7 176.69 8.62
10 8 7 161.52 8.39
10 -8 7 185.60 8.54
-10 8 -7 149.51 8.51
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10 8 8 3.59 2.64
10 8 8 3.48 2.53
10 -8 8 5.94 2.45
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-10 8 -8 2.88 2.29
10 8 9 57.57 4.32
10 -8 9 48.72 4.26
10 8 9 64.38 4.36
10 8 9 58.20 4.46
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-10 8 -9 49.75 6.46
10 8 10 16.77 3.03
10 8 10 18.62 3.09
10 8 10 8.21 6.89
10 -8 10 5.55 2.88
10 8 10 24.15 3.41
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10 -8 11 -0.88 2.82
10 8 11 -0.54 2.83
10 8 11 1.21 2.76
10 8 11 3.99 7.16
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10 -10 -12 20.09 3.05
10 -10 -12 14.45 3.68
10 -10 -11 -5.18 2.50
10 -10 -11 0.58 3.23
10 -10 -11 2.98 2.82
10 -10 -10 24.62 2.61
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10 -10 -10 25.82 3.33
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10 -10 -10 32.92 3.89
10 -10 -10 24.95 2.17
10 -10 -9 42.68 2.59
10 -10 -9 52.58 4.16
10 -10 -9 51.60 3.04
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10 -10 -9 59.29 4.37
10 -10 -8 29.46 1.96
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10 -10 -8 34.74 6.11
10 -10 -8 37.19 3.69
10 -10 -8 39.36 2.45
10 -10 -8 39.06 3.78
10 -10 -7 100.19 6.88
10 -10 -7 104.31 5.32
10 -10 -7 103.54 5.32
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10 -10 -6 66.66 3.98
10 -10 -6 57.72 3.15
10 -10 -6 65.96 4.22
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10 -10 -5 2.71 2.97
10 -10 -5 3.25 1.77
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10 -10 -4 221.88 6.98
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10 -10 -3 203.41 8.02
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10 -10 -2 211.07 10.25
10 -10 -2 200.55 8.42
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10 -10 -1 199.18 9.79
10 -10 -1 186.24 7.89
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10 -10 10 3.92 2.93
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10 -12 -11 2.39 3.10
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10 -12 -10 -1.06 3.33
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10 -12 -8 -5.22 3.66
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10 -12 -7 96.39 5.74
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10 -12 -6 12.36 3.55
10 -12 -6 14.44 2.78
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10 -12 -5 3.97 1.91
10 -12 -5 9.73 3.64
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10 -12 -1 456.66 19.94
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10 -14 -10 9.10 3.92
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18 12 1 41.31 4.40
18 12 2 1.82 3.39
18 12 3 31.30 4.12
18 -14 -5 15.20 3.61
18 -14 -4 39.84 4.43
18 14 3 9.19 4.53
19 -1 -8 4.05 4.12
19 1 -6 16.48 3.17
19 -1 -6 13.62 3.15
19 -1 -5 92.24 5.77
19 1 -5 90.60 5.73
-19 -1 5 95.66 5.87
19 1 -4 22.62 3.52
19 -1 -4 19.27 3.43
-19 1 4 21.34 3.55
19 1 -3 109.88 5.72
19 -1 -3 123.79 6.78
19 1 -3 114.16 6.73
-19 1 3 119.32 6.71
-19 -1 3 108.15 6.60
19 1 -2 9.42 3.35
19 -1 -2 11.00 2.05
19 1 -2 12.37 2.26
19 -1 -2 6.83 3.12
-19 -1 2 8.09 3.03
-19 1 2 9.03 3.11
19 -1 -1 9.23 1.93
19 -1 -1 5.44 3.24
19 1 -1 13.83 2.22
19 1 -1 11.22 3.32
-19 1 1 11.57 2.94
-19 -1 1 7.57 2.91
19 -1 0 1.54 1.86
19 1 0 3.17 2.12
19 -1 0 -1.55 3.23
19 1 0 1.86 3.21
-19 1 0 3.24 2.99
-19 -1 0 4.40 2.96
-19 -1 0 2.86 2.83
-19 1 0 -2.50 3.08
19 1 1 43.41 3.36
19 -1 1 43.39 3.08
19 1 1 44.40 4.58
19 -1 1 44.46 4.39
-19 1 -1 47.02 4.42
-19 1 -1 50.91 4.44
-19 -1 -1 42.83 4.23
-19 -1 -1 41.74 4.16
19 -1 2 16.34 3.54
19 1 2 17.57 2.84
19 -1 2 14.83 2.48
19 -1 2 15.87 3.67
19 1 2 21.96 3.95
-19 1 -2 18.78 3.72
-19 -1 -2 18.36 3.58
-19 -1 -2 22.29 3.74
-19 1 -2 19.93 3.73
19 -1 3 118.13 5.98
19 1 3 106.94 6.15
19 1 3 113.56 6.90
19 -1 3 132.06 7.05
-19 -1 -3 117.52 7.13
-19 -1 -3 120.08 7.27
-19 1 -3 130.42 7.34
19 -1 4 16.44 3.80
19 -1 4 16.88 2.90
19 1 4 17.23 3.67
19 1 4 20.48 3.12
-19 -1 -4 14.67 3.73
-19 1 -4 15.37 3.87
19 1 5 27.04 3.40
19 -1 5 28.83 4.06
-19 -1 -5 22.79 4.20
19 1 6 3.50 3.17
19 -3 -8 0.88 3.10
19 -3 -7 34.21 5.64
19 3 -6 23.38 3.44
19 -3 -6 24.78 3.42
-19 -3 6 19.64 3.26
19 3 -5 18.77 3.41
19 -3 -5 13.80 3.35
-19 -3 5 15.44 3.26
19 3 -4 67.43 5.16
19 -3 -4 77.54 5.20
-19 -3 4 63.71 4.82
19 -3 -3 22.62 3.70
19 3 -3 20.96 3.74
-19 3 3 27.69 3.65
-19 -3 3 19.03 3.52
19 3 -2 16.83 3.52
19 3 -2 14.45 2.74
19 -3 -2 21.74 3.52
-19 -3 2 14.36 3.39
-19 3 2 26.82 3.50
19 3 -1 57.58 3.89
19 3 -1 65.60 4.90
-19 3 1 55.90 4.56
-19 -3 1 59.74 4.60
19 -3 0 6.06 3.15
19 3 0 6.07 2.47
19 3 0 7.09 3.18
-19 3 0 6.97 3.00
-19 -3 0 8.52 2.89
-19 -3 0 9.64 2.96
-19 3 0 9.87 3.16
19 3 1 30.44 3.14
19 -3 1 33.89 3.65
19 3 1 30.43 4.07
19 -3 1 30.57 3.92
-19 3 -1 23.16 3.86
-19 -3 -1 36.45 3.88
-19 -3 -1 35.30 3.70
-19 3 -1 32.13 3.93
19 -3 2 51.12 4.36
19 3 2 48.50 3.90
19 -3 2 57.71 4.87
19 3 2 42.17 4.71
-19 3 -2 52.87 4.64
-19 -3 -2 51.30 4.53
-19 3 -2 55.21 4.68
19 -3 3 28.61 4.04
19 3 3 19.55 3.81
19 3 3 18.64 3.10
19 -3 3 22.03 3.65
-19 -3 -3 18.68 3.82
-19 3 -3 21.59 3.72
19 -3 4 42.02 4.44
19 3 4 40.88 3.96
19 3 4 38.25 4.53
-19 -3 -4 38.24 4.61
-19 3 -4 53.71 4.91
19 3 5 69.56 4.93
19 -3 5 64.86 5.33
-19 -3 -5 74.11 5.88
19 3 6 4.59 3.29
19 3 7 33.93 4.21
19 5 -6 10.63 3.34
19 -5 -6 14.77 3.12
19 -5 -6 8.78 5.89
-19 -5 6 11.68 3.07
19 5 -5 24.56 3.58
19 -5 -5 22.99 3.53
-19 -5 5 22.52 3.35
19 5 -4 0.08 3.14
19 -5 -4 -2.23 3.16
-19 -5 4 -2.10 3.13
19 -5 -3 7.65 3.16
19 5 -3 8.65 3.34
19 5 -2 11.50 3.50
19 -5 -2 12.10 3.41
-19 -5 2 9.64 3.20
19 5 -1 75.13 5.48
19 -5 -1 69.04 5.26
19 5 -1 70.08 4.63
-19 5 1 67.90 5.05
-19 -5 1 63.50 4.89
19 -5 0 34.99 4.09
19 5 0 41.43 4.34
19 -5 0 35.72 3.50
19 5 0 35.56 3.58
-19 5 0 34.32 4.05
-19 -5 0 36.78 3.61
19 5 1 10.51 2.82
19 -5 1 15.46 3.59
19 -5 1 13.42 2.93
19 5 1 7.87 3.32
-19 -5 -1 12.78 3.01
-19 5 -1 13.34 3.34
-19 5 -1 9.28 3.29
19 -5 2 8.15 2.84
19 -5 2 6.44 3.41
19 5 2 4.13 3.43
19 5 2 4.80 2.69
-19 5 -2 4.59 3.24
-19 -5 -2 5.31 2.96
19 5 3 5.60 2.83
19 -5 3 0.81 3.48
19 -5 3 1.17 3.16
-19 5 -3 3.93 3.21
-19 5 -3 2.96 3.41
-19 -5 -3 5.14 3.22
19 5 4 27.11 3.55
19 -5 4 17.82 3.80
-19 -5 -4 23.52 4.12
19 -5 5 87.90 6.02
19 5 5 82.29 5.70
-19 -5 -5 91.97 6.37
19 5 6 25.40 4.04
19 7 -6 42.75 4.40
19 -7 -6 54.68 4.26
19 7 -5 3.67 3.22
19 -7 -5 2.24 3.08
-19 -7 5 3.38 2.92
19 7 -4 7.22 3.29
19 -7 -4 3.21 3.16
-19 -7 4 8.74 3.09
19 7 -3 13.40 3.49
19 -7 -3 8.24 3.30
-19 -7 3 10.30 3.10
19 -7 -2 52.00 3.90
19 -7 -2 46.93 4.55
19 7 -2 53.54 4.78
19 -7 -1 4.22 2.56
19 7 -1 6.45 2.90
19 -7 -1 10.32 3.39
19 7 -1 5.19 3.31
19 7 0 57.76 5.08
19 7 0 55.41 4.44
19 -7 0 52.80 4.03
19 -7 0 65.17 4.99
-19 7 0 53.93 4.69
-19 -7 0 53.03 4.09
19 7 1 1.02 3.24
19 7 1 4.64 3.03
19 -7 1 2.43 2.47
19 -7 1 1.15 3.21
-19 -7 -1 4.31 2.77
-19 7 -1 -1.88 3.47
-19 7 -1 1.07 3.07
19 -7 2 0.57 2.66
19 -7 2 0.99 3.36
19 7 2 0.69 2.98
19 7 2 -0.42 3.51
-19 -7 -2 1.62 2.89
-19 7 -2 -0.21 3.35
19 7 3 9.61 3.23
19 -7 3 6.21 3.03
-19 -7 -3 8.78 3.29
19 7 4 33.98 4.15
19 -7 4 30.36 3.92
-19 -7 -4 34.49 4.26
19 -7 5 19.61 3.86
19 7 5 9.95 3.93
-19 -7 -5 13.22 3.92
19 9 -6 5.93 3.42
19 9 -5 23.91 4.02
19 -9 -5 32.63 3.92
-19 -9 5 25.90 3.73
19 9 -4 15.36 3.71
19 -9 -4 10.10 3.49
-19 -9 4 15.40 3.44
19 9 -3 44.74 4.52
19 -9 -3 37.89 4.12
19 -9 -2 31.94 4.13
19 9 -2 29.40 4.16
19 -9 -1 7.45 3.32
19 9 -1 4.03 3.45
19 9 0 21.07 3.53
19 -9 0 27.92 3.88
19 -9 0 25.61 2.97
19 9 0 22.12 3.94
-19 -9 0 20.76 3.07
19 -9 1 17.62 2.87
19 9 1 14.04 3.48
-19 -9 -1 16.72 3.13
19 -9 2 9.49 2.85
19 9 2 9.99 3.40
-19 -9 -2 14.48 3.21
19 9 3 33.84 4.35
19 -9 3 42.28 3.88
-19 -9 -3 39.07 4.20
19 -9 4 23.06 3.62
19 9 4 26.24 4.15
-19 -9 -4 19.55 3.81
-19 -9 -5 20.85 4.07
19 -11 -5 6.63 3.64
19 -11 -4 60.70 5.10
-19 -11 4 47.62 4.47
19 -11 -3 4.10 3.49
19 -11 -2 28.97 4.06
19 11 0 0.79 3.40
19 11 1 -0.36 3.44
19 11 2 51.90 5.03
20 0 -5 1.25 3.11
20 0 -4 91.04 6.00
-20 0 4 99.32 6.17
20 0 -3 -0.08 3.40
-20 0 3 3.16 3.08
20 0 -2 43.31 4.36
-20 0 2 51.73 4.45
20 0 -1 -0.56 3.16
-20 0 1 -3.58 3.03
20 0 0 2.21 3.21
-20 0 0 -0.09 3.00
-20 0 0 -2.74 3.34
20 0 1 0.70 3.35
-20 0 -1 0.47 3.29
-20 0 -1 -2.44 3.37
20 0 2 80.67 5.71
-20 0 -2 86.51 5.96
20 0 3 -1.28 3.65
-20 0 -3 0.20 3.36
20 2 -5 27.38 3.77
20 -2 -5 19.75 3.63
-20 -2 5 28.48 3.79
20 -2 -4 41.80 4.44
20 2 -4 43.02 4.34
-20 -2 4 45.36 4.38
20 -2 -3 29.76 4.12
20 2 -3 28.37 4.05
-20 -2 3 27.16 3.78
-20 2 3 30.89 3.90
20 2 -2 20.06 3.78
20 -2 -2 19.50 3.66
-20 -2 2 22.18 3.65
-20 2 2 26.61 3.65
20 -2 -1 7.89 3.28
20 2 -1 7.68 3.28
-20 2 1 7.73 3.03
-20 -2 1 5.95 3.06
20 -2 0 3.43 3.26
20 2 0 4.29 3.41
20 2 0 7.16 2.39
-20 -2 0 7.92 3.16
-20 -2 0 7.43 3.11
-20 2 0 3.53 3.17
20 -2 1 25.62 3.89
20 2 1 33.52 4.38
20 -2 1 32.64 4.13
20 2 1 28.79 3.16
-20 2 -1 26.45 4.01
-20 -2 -1 32.93 4.03
-20 2 -1 26.27 3.95
-20 -2 -1 32.63 3.93
20 2 2 29.69 3.24
20 -2 2 31.67 4.02
-20 -2 -2 29.80 4.05
-20 2 -2 34.66 4.21
20 -2 3 38.25 4.50
-20 -2 -3 42.34 4.64
20 -4 -5 7.78 3.35
20 4 -5 5.99 3.41
-20 -4 5 8.95 3.37
20 -4 -4 6.48 3.33
20 4 -4 17.84 3.83
-20 -4 4 11.54 3.34
20 -4 -3 26.56 3.86
20 4 -3 22.73 3.92
-20 -4 3 16.50 3.55
20 4 -2 24.34 3.14
20 4 -2 24.48 3.87
20 -4 -2 17.05 3.83
-20 4 2 24.25 3.56
-20 -4 2 19.57 3.52
20 4 -1 2.22 3.16
20 4 -1 1.23 2.56
20 -4 -1 3.77 3.35
-20 -4 1 -0.18 3.04
-20 4 1 3.64 2.99
20 -4 0 62.96 4.63
20 -4 0 60.09 5.10
20 4 0 68.98 5.33
20 4 0 58.01 4.44
-20 4 0 69.71 5.29
-20 -4 0 67.90 5.12
-20 -4 0 69.05 4.96
20 -4 1 11.09 3.31
20 4 1 11.56 2.91
-20 4 -1 7.35 3.43
-20 -4 -1 8.06 3.23
-20 -4 -1 8.78 3.25
20 -4 2 12.53 3.49
20 4 2 19.46 3.22
-20 -4 -2 23.15 3.81
20 -4 3 28.34 4.06
20 4 3 24.88 3.46
-20 -4 -3 23.23 4.01
20 4 4 14.68 3.42
20 -4 4 8.94 3.79
-20 -4 -4 16.04 3.92
20 6 -5 35.86 4.29
20 -6 -5 37.18 4.15
-20 -6 5 29.96 4.06
20 -6 -4 4.00 3.24
20 6 -4 3.30 3.50
-20 -6 4 5.89 3.25
20 -6 -3 -0.87 3.27
20 6 -3 -1.03 3.37
-20 -6 3 -4.20 3.29
20 -6 -2 24.22 3.24
20 6 -2 27.58 4.23
20 -6 -2 28.90 3.94
20 6 -2 28.36 3.50
-20 -6 2 24.28 3.72
20 6 -1 45.94 4.60
20 6 -1 40.46 3.92
20 -6 -1 38.16 3.78
20 -6 -1 46.31 4.52
-20 -6 1 36.49 4.08
20 -6 0 14.09 3.08
20 6 0 12.26 3.18
-20 -6 0 14.20 3.12
20 -6 1 18.36 3.27
20 6 1 26.24 3.57
-20 -6 -1 21.41 3.47
20 6 2 7.82 3.07
20 -6 2 11.75 3.23
-20 -6 -2 13.05 3.54
20 6 3 2.30 3.16
20 -6 3 0.81 3.23
-20 -6 -3 1.76 3.39
20 -6 4 9.28 3.64
20 6 4 10.11 3.50
-20 -6 -4 11.55 3.80
20 6 5 17.67 3.76
20 8 -5 29.59 4.26
20 -8 -5 34.16 4.18
20 8 -4 24.35 4.11
20 -8 -4 27.09 3.97
-20 -8 4 26.83 3.83
20 -8 -3 3.68 3.43
-20 -8 3 4.64 3.22
20 -8 -2 5.32 3.40
-20 -8 2 8.20 3.21
20 8 -1 36.08 3.96
20 8 0 -0.16 3.07
20 8 1 32.41 3.95
20 8 2 25.77 3.83
-20 -8 -2 14.09 3.63
20 8 3 5.27 3.41
-20 -8 -3 5.30 3.62
-20 -8 -4 36.17 4.53
-20 -10 3 43.25 4.45
20 10 -1 10.20 3.44
20 10 0 0.35 3.51
20 10 1 7.75 3.57
21 -1 -5 1.66 3.38
21 1 -5 5.20 3.36
21 1 -4 2.37 3.35
21 -1 -4 1.05 3.27
-21 -1 4 4.66 3.22
21 1 -3 38.04 4.42
21 -1 -3 39.76 4.44
21 -1 1 -1.07 3.51
-21 -1 -1 -1.74 3.40
21 3 -5 24.28 3.95
-21 -3 5 30.05 4.08
21 -3 -4 15.34 3.78
21 3 -4 11.58 3.74
-21 -3 4 15.05 3.49
21 -3 -3 15.44 3.91
-21 -3 3 15.04 3.41
21 -3 0 -1.54 3.16
21 -3 1 32.15 4.20
-21 -3 -1 39.03 4.45
21 -3 2 17.08 3.75
-21 -3 -2 17.90 3.86
-21 -5 4 2.85 3.31
21 -5 0 11.04 3.26
21 -5 1 48.27 4.39
-21 -5 -1 51.16 4.74
21 -5 2 8.06 3.46
-21 -5 -2 6.43 3.59
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 2510
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 0.56183(3) 0.14178(3) 0.44782(4) 0.04179(12) Uani 1 1 d . . . . .
Rh2 Rh 0.48789(3) 0.22808(3) 0.60108(4) 0.04343(13) Uani 1 1 d . . . . .
S1 S 0.69561(13) 0.14429(15) 0.5561(2) 0.0709(6) Uani 1 1 d . . . . .
S2 S 0.61225(14) 0.23631(17) 0.7309(2) 0.0796(8) Uani 1 1 d . . . . .
O1 O 0.7158(7) 0.0914(7) 0.6349(13) 0.107(4) Uani 0.74 1 d . . P . .
O2 O 0.7648(6) 0.1739(6) 0.4875(10) 0.099(3) Uani 0.86 1 d . . P . .
O3 O 0.6063(7) 0.1997(6) 0.8444(9) 0.111(3) Uani 0.95 1 d . . P . .
O4 O 0.6592(10) 0.2950(12) 0.7235(17) 0.103(6) Uani 0.51 1 d . . P . .
O5 O 0.6776(12) 0.1626(12) 0.6982(18) 0.062(5) Uani 0.31 1 d . . P . .
O6 O 0.6982(6) 0.2209(8) 0.6463(13) 0.086(4) Uani 0.63 1 d . . P . .
O7 O 0.2371(9) -0.0263(10) 0.3878(16) 0.164(6) Uani 1 1 d . . . . .
O8 O 0.5000(8) 0.5450(5) 0.6702(13) 0.127(4) Uani 1 1 d . . . . .
C1 C 0.4639(5) 0.0835(4) 0.3184(8) 0.0553(17) Uani 1 1 d . . . . .
C2 C 0.5259(6) 0.0356(4) 0.3708(8) 0.0610(19) Uani 1 1 d . . . . .
C3 C 0.6107(7) 0.0538(5) 0.3323(10) 0.071(2) Uani 1 1 d . . . . .
C4 C 0.6011(7) 0.1136(6) 0.2577(8) 0.070(2) Uani 1 1 d . . . . .
C5 C 0.5114(7) 0.1319(4) 0.2458(7) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.3663(6) 0.0782(6) 0.3311(12) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.3397 0.1235 0.3178 0.096 Uiso 1 1 calc R U . . .
H6B H 0.3547 0.0634 0.4153 0.096 Uiso 1 1 calc R U . . .
C7 C 0.5067(11) -0.0271(5) 0.4465(13) 0.100(4) Uani 1 1 d . . . . .
H7A H 0.5394 -0.0247 0.5255 0.120 Uiso 1 1 calc R U . . .
H7B H 0.5238 -0.0680 0.4024 0.120 Uiso 1 1 calc R U . . .
H7C H 0.4447 -0.0291 0.4601 0.120 Uiso 1 1 calc R U . . .
C8 C 0.6924(9) 0.0134(8) 0.3554(17) 0.119(6) Uani 1 1 d . . . . .
H8A H 0.6934 -0.0244 0.2971 0.143 Uiso 1 1 calc R U . . .
H8B H 0.6944 -0.0045 0.4391 0.143 Uiso 1 1 calc R U . . .
H8C H 0.7427 0.0428 0.3449 0.143 Uiso 1 1 calc R U . . .
C9 C 0.6767(11) 0.1450(9) 0.1898(14) 0.117(6) Uani 1 1 d . . . . .
H9A H 0.6607 0.1908 0.1616 0.140 Uiso 1 1 calc R U . . .
H9B H 0.6892 0.1166 0.1191 0.140 Uiso 1 1 calc R U . . .
H9C H 0.7283 0.1476 0.2456 0.140 Uiso 1 1 calc R U . . .
C10 C 0.4733(12) 0.1865(7) 0.1637(11) 0.104(4) Uani 1 1 d . . . . .
H10A H 0.4762 0.1724 0.0780 0.125 Uiso 1 1 calc R U . . .
H10B H 0.5061 0.2286 0.1770 0.125 Uiso 1 1 calc R U . . .
H10C H 0.4128 0.1940 0.1825 0.125 Uiso 1 1 calc R U . . .
C11 C 0.3241(7) 0.0268(8) 0.2372(14) 0.100(4) Uani 1 1 d . . . . .
H11A H 0.3231 0.0466 0.1538 0.120 Uiso 1 1 calc R U . . .
H11B H 0.3588 -0.0154 0.2370 0.120 Uiso 1 1 calc R U . . .
C12 C 0.2306(9) 0.0102(12) 0.2717(19) 0.142(8) Uani 1 1 d . . . . .
H12A H 0.1969 0.0526 0.2802 0.170 Uiso 1 1 calc R U . . .
H12B H 0.2012 -0.0182 0.2074 0.170 Uiso 1 1 calc R U . . .
C13 C 0.1608(15) -0.044(2) 0.438(2) 0.239(19) Uani 1 1 d . . . . .
H13A H 0.1732 -0.0684 0.5149 0.287 Uiso 1 1 calc R U . . .
H13B H 0.1270 -0.0034 0.4529 0.287 Uiso 1 1 calc R U . . .
H13C H 0.1277 -0.0740 0.3805 0.287 Uiso 1 1 calc R U . . .
C14 C 0.4199(5) 0.3308(4) 0.6108(8) 0.0574(17) Uani 1 1 d . . . . .
C15 C 0.4194(5) 0.2995(5) 0.7306(8) 0.0561(18) Uani 1 1 d . . . . .
C16 C 0.3691(5) 0.2371(4) 0.7200(8) 0.0571(18) Uani 1 1 d . . . . .
C17 C 0.3352(5) 0.2319(5) 0.5952(9) 0.0592(19) Uani 1 1 d . . . . .
C18 C 0.3654(5) 0.2886(5) 0.5261(8) 0.0576(18) Uani 1 1 d . . . . .
C19 C 0.4594(6) 0.3995(5) 0.5828(13) 0.077(3) Uani 1 1 d . . . . .
H19A H 0.4736 0.4010 0.4955 0.093 Uiso 1 1 calc R U . . .
H19B H 0.5140 0.4053 0.6331 0.093 Uiso 1 1 calc R U . . .
C20 C 0.4585(7) 0.3279(6) 0.8504(10) 0.083(3) Uani 1 1 d . . . . .
H20A H 0.4121 0.3389 0.9049 0.100 Uiso 1 1 calc R U . . .
H20B H 0.4915 0.3691 0.8338 0.100 Uiso 1 1 calc R U . . .
H20C H 0.4971 0.2940 0.8896 0.100 Uiso 1 1 calc R U . . .
C21 C 0.3444(10) 0.1906(6) 0.8265(13) 0.096(4) Uani 1 1 d . . . . .
H21A H 0.3059 0.2153 0.8795 0.115 Uiso 1 1 calc R U . . .
H21B H 0.3969 0.1770 0.8742 0.115 Uiso 1 1 calc R U . . .
H21C H 0.3147 0.1502 0.7935 0.115 Uiso 1 1 calc R U . . .
C22 C 0.2670(7) 0.1805(8) 0.5493(15) 0.100(5) Uani 1 1 d . . . . .
H22A H 0.2589 0.1839 0.4600 0.120 Uiso 1 1 calc R U . . .
H22B H 0.2121 0.1900 0.5869 0.120 Uiso 1 1 calc R U . . .
H22C H 0.2864 0.1345 0.5716 0.120 Uiso 1 1 calc R U . . .
C23 C 0.3400(7) 0.3063(9) 0.3938(11) 0.105(5) Uani 1 1 d . . . . .
H23A H 0.2786 0.3187 0.3868 0.125 Uiso 1 1 calc R U . . .
H23B H 0.3501 0.2670 0.3414 0.125 Uiso 1 1 calc R U . . .
H23C H 0.3751 0.3447 0.3677 0.125 Uiso 1 1 calc R U . . .
C24 C 0.3956(8) 0.4594(7) 0.610(2) 0.126(6) Uani 1 1 d . . . . .
H24A H 0.3414 0.4533 0.5592 0.151 Uiso 1 1 calc R U . . .
H24B H 0.3808 0.4570 0.6971 0.151 Uiso 1 1 calc R U . . .
C25 C 0.4318(9) 0.5291(7) 0.5854(19) 0.118(5) Uani 1 1 d . . . . .
H25A H 0.4530 0.5304 0.5015 0.141 Uiso 1 1 calc R U . . .
H25B H 0.3854 0.5634 0.5906 0.141 Uiso 1 1 calc R U . . .
C26 C 0.5318(16) 0.6098(9) 0.6552(17) 0.145(7) Uani 1 1 d . . . . .
H26A H 0.4838 0.6423 0.6522 0.174 Uiso 1 1 calc R U . . .
H26B H 0.5620 0.6122 0.5786 0.174 Uiso 1 1 calc R U . . .
H26C H 0.5722 0.6210 0.7242 0.174 Uiso 1 1 calc R U . . .
C27 C 0.5024(5) 0.1233(5) 0.6127(8) 0.0524(17) Uani 1 1 d . . . . .
H27A H 0.4479 0.0969 0.6050 0.063 Uiso 1 1 calc R U . . .
H27B H 0.5415 0.1070 0.6811 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5639(6) 0.2474(4) 0.4519(10) 0.0513(15) Uani 1 1 d . . . . .
H28A H 0.5336 0.2700 0.3811 0.062 Uiso 1 1 calc R U . . .
H28B H 0.6212 0.2679 0.4727 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rh1 0.0378(2) 0.0465(2) 0.0414(2) 0.0008(2) 0.00557(16) -0.0031(2)
Rh2 0.03161(19) 0.0549(3) 0.0431(2) -0.0072(2) -0.00478(16) 0.0019(2)
S1 0.0368(8) 0.1068(18) 0.0686(13) -0.0010(11) -0.0020(8) 0.0151(10)
S2 0.0459(10) 0.120(2) 0.0701(14) -0.0313(13) -0.0247(9) 0.0112(12)
O1 0.065(6) 0.130(10) 0.124(9) 0.044(8) 0.008(6) 0.030(6)
O2 0.055(4) 0.131(8) 0.112(8) 0.018(6) 0.005(5) -0.020(5)
O3 0.100(6) 0.146(8) 0.082(5) 0.007(5) -0.045(5) 0.021(6)
O4 0.059(8) 0.149(16) 0.100(11) -0.029(11) -0.015(8) -0.017(9)
O5 0.044(8) 0.082(13) 0.058(10) -0.004(9) -0.017(7) 0.026(9)
O6 0.038(4) 0.123(10) 0.096(8) -0.022(7) -0.015(5) -0.004(5)
O7 0.104(8) 0.224(16) 0.167(12) -0.036(11) 0.034(8) -0.077(9)
O8 0.108(7) 0.078(6) 0.195(12) 0.022(6) -0.012(8) -0.007(5)
C1 0.053(4) 0.054(4) 0.059(4) -0.011(3) 0.009(3) -0.011(3)
C2 0.072(5) 0.049(4) 0.063(5) -0.007(3) 0.018(4) -0.007(4)
C3 0.070(5) 0.071(6) 0.072(6) -0.023(4) 0.008(4) 0.007(5)
C4 0.070(5) 0.088(6) 0.055(5) -0.019(4) 0.027(4) -0.023(5)
C5 0.100(7) 0.055(4) 0.043(4) -0.005(3) -0.004(4) -0.008(4)
C6 0.051(4) 0.088(7) 0.103(8) -0.038(6) 0.007(5) -0.006(5)
C7 0.150(12) 0.052(5) 0.100(8) 0.013(5) 0.013(8) -0.014(6)
C8 0.079(8) 0.123(11) 0.157(13) -0.065(10) 0.006(8) 0.028(8)
C9 0.120(11) 0.150(13) 0.086(8) -0.024(8) 0.058(8) -0.061(10)
C10 0.162(13) 0.089(8) 0.061(6) 0.011(6) -0.015(7) 0.003(8)
C11 0.060(5) 0.125(10) 0.116(9) -0.048(8) 0.005(6) -0.024(6)
C12 0.068(7) 0.21(2) 0.145(14) -0.078(15) 0.009(9) -0.047(10)
C13 0.121(16) 0.45(6) 0.151(19) -0.05(2) 0.060(15) -0.11(2)
C14 0.038(3) 0.057(4) 0.077(5) 0.005(4) -0.002(3) 0.007(3)
C15 0.039(3) 0.071(5) 0.058(4) 0.001(4) -0.005(3) 0.011(3)
C16 0.050(4) 0.058(4) 0.065(5) -0.003(3) 0.021(3) 0.014(3)
C17 0.036(3) 0.067(5) 0.075(5) -0.019(4) 0.008(3) -0.002(3)
C18 0.034(3) 0.076(5) 0.062(4) 0.001(4) -0.008(3) 0.010(3)
C19 0.041(3) 0.066(5) 0.124(8) 0.016(5) 0.001(4) 0.007(4)
C20 0.072(6) 0.092(7) 0.084(6) -0.037(6) -0.007(5) 0.021(5)
C21 0.103(9) 0.078(7) 0.110(9) 0.020(6) 0.049(7) 0.013(6)
C22 0.047(5) 0.118(10) 0.137(11) -0.046(9) 0.014(6) -0.012(6)
C23 0.056(5) 0.184(15) 0.072(7) 0.023(8) -0.015(5) 0.022(7)
C24 0.055(6) 0.086(8) 0.24(2) 0.055(10) 0.008(8) 0.009(5)
C25 0.084(8) 0.074(7) 0.195(16) 0.041(9) 0.004(9) 0.034(6)
C26 0.22(2) 0.100(11) 0.116(12) -0.006(9) -0.014(14) 0.019(13)
C27 0.053(4) 0.059(4) 0.046(4) 0.006(3) 0.008(3) 0.011(3)
C28 0.049(3) 0.039(3) 0.066(4) -0.011(3) 0.007(3) -0.005(3)
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
C28 Rh1 C27 99.4(4) . . ?
C28 Rh1 C4 105.1(4) . . ?
C27 Rh1 C4 153.7(3) . . ?
C28 Rh1 C3 139.6(4) . . ?
C27 Rh1 C3 120.8(4) . . ?
C4 Rh1 C3 36.8(4) . . ?
C28 Rh1 C5 96.2(4) . . ?
C27 Rh1 C5 131.7(4) . . ?
C4 Rh1 C5 36.5(4) . . ?
C3 Rh1 C5 61.1(4) . . ?
C28 Rh1 C2 156.3(4) . . ?
C27 Rh1 C2 92.8(3) . . ?
C4 Rh1 C2 61.0(3) . . ?
C3 Rh1 C2 36.5(4) . . ?
C5 Rh1 C2 60.9(3) . . ?
C28 Rh1 C1 121.1(4) . . ?
C27 Rh1 C1 97.9(3) . . ?
C4 Rh1 C1 61.1(3) . . ?
C3 Rh1 C1 61.0(3) . . ?
C5 Rh1 C1 36.7(3) . . ?
C2 Rh1 C1 36.3(3) . . ?
C28 Rh1 S1 87.4(3) . . ?
C27 Rh1 S1 89.1(2) . . ?
C4 Rh1 S1 101.5(3) . . ?
C3 Rh1 S1 89.2(3) . . ?
C5 Rh1 S1 137.3(3) . . ?
C2 Rh1 S1 113.2(3) . . ?
C1 Rh1 S1 148.7(2) . . ?
C28 Rh1 Rh2 50.2(3) . . ?
C27 Rh1 Rh2 49.8(2) . . ?
C4 Rh1 Rh2 150.6(3) . . ?
C3 Rh1 Rh2 170.0(3) . . ?
C5 Rh1 Rh2 121.0(3) . . ?
C2 Rh1 Rh2 134.3(2) . . ?
C1 Rh1 Rh2 114.1(2) . . ?
S1 Rh1 Rh2 93.73(7) . . ?
C27 Rh2 C28 99.5(3) . . ?
C27 Rh2 C14 157.6(3) . . ?
C28 Rh2 C14 98.8(3) . . ?
C27 Rh2 C15 128.5(3) . . ?
C28 Rh2 C15 131.7(3) . . ?
C14 Rh2 C15 36.9(3) . . ?
C27 Rh2 C16 97.4(3) . . ?
C28 Rh2 C16 156.7(3) . . ?
C14 Rh2 C16 61.6(3) . . ?
C15 Rh2 C16 36.9(3) . . ?
C27 Rh2 S2 87.1(2) . . ?
C28 Rh2 S2 89.0(3) . . ?
C14 Rh2 S2 106.1(2) . . ?
C15 Rh2 S2 88.5(2) . . ?
C16 Rh2 S2 107.9(2) . . ?
C27 Rh2 C18 127.4(3) . . ?
C28 Rh2 C18 96.4(3) . . ?
C14 Rh2 C18 37.1(3) . . ?
C15 Rh2 C18 61.0(3) . . ?
C16 Rh2 C18 60.5(3) . . ?
S2 Rh2 C18 143.2(2) . . ?
C27 Rh2 C17 97.9(3) . . ?
C28 Rh2 C17 125.0(4) . . ?
C14 Rh2 C17 60.7(3) . . ?
C15 Rh2 C17 60.3(3) . . ?
C16 Rh2 C17 35.9(3) . . ?
S2 Rh2 C17 143.7(2) . . ?
C18 Rh2 C17 35.6(3) . . ?
C27 Rh2 Rh1 50.3(2) . . ?
C28 Rh2 Rh1 49.80(19) . . ?
C14 Rh2 Rh1 143.3(2) . . ?
C15 Rh2 Rh1 177.6(2) . . ?
C16 Rh2 Rh1 140.9(2) . . ?
S2 Rh2 Rh1 93.39(6) . . ?
C18 Rh2 Rh1 117.7(2) . . ?
C17 Rh2 Rh1 117.4(2) . . ?
O1 S1 O2 118.4(7) . . ?
O1 S1 O5 67.4(10) . . ?
O2 S1 O5 124.4(10) . . ?
O1 S1 O6 107.0(9) . . ?
O2 S1 O6 87.1(7) . . ?
O5 S1 O6 45.1(9) . . ?
O1 S1 Rh1 117.9(6) . . ?
O2 S1 Rh1 113.7(4) . . ?
O5 S1 Rh1 107.3(6) . . ?
O6 S1 Rh1 106.9(3) . . ?
O4 S2 O3 122.0(9) . . ?
O4 S2 O6 71.6(10) . . ?
O3 S2 O6 117.9(7) . . ?
O4 S2 O5 111.1(11) . . ?
O3 S2 O5 80.2(8) . . ?
O6 S2 O5 44.3(8) . . ?
O4 S2 Rh2 116.5(8) . . ?
O3 S2 Rh2 113.6(4) . . ?
O6 S2 Rh2 107.6(4) . . ?
O5 S2 Rh2 106.0(6) . . ?
S1 O1 O5 63.5(9) . . ?
S2 O4 O6 62.4(9) . . ?
O6 O5 S1 74.2(12) . . ?
O6 O5 O1 116.6(16) . . ?
S1 O5 O1 49.1(7) . . ?
O6 O5 S2 62.6(10) . . ?
S1 O5 S2 119.2(11) . . ?
O1 O5 S2 163.2(11) . . ?
O5 O6 S2 73.0(11) . . ?
O5 O6 S1 60.7(10) . . ?
S2 O6 S1 117.1(7) . . ?
O5 O6 O4 114.0(15) . . ?
S2 O6 O4 46.1(7) . . ?
S1 O6 O4 159.1(7) . . ?
C13 O7 C12 117(2) . . ?
C26 O8 C25 112.9(12) . . ?
C2 C1 C5 107.5(7) . . ?
C2 C1 C6 124.0(9) . . ?
C5 C1 C6 128.3(9) . . ?
C2 C1 Rh1 71.5(5) . . ?
C5 C1 Rh1 71.2(4) . . ?
C6 C1 Rh1 126.6(6) . . ?
C3 C2 C1 108.5(8) . . ?
C3 C2 C7 124.3(10) . . ?
C1 C2 C7 127.0(10) . . ?
C3 C2 Rh1 71.1(5) . . ?
C1 C2 Rh1 72.2(4) . . ?
C7 C2 Rh1 125.8(7) . . ?
C4 C3 C2 107.4(9) . . ?
C4 C3 C8 126.2(12) . . ?
C2 C3 C8 126.1(12) . . ?
C4 C3 Rh1 70.4(5) . . ?
C2 C3 Rh1 72.4(5) . . ?
C8 C3 Rh1 127.2(8) . . ?
C5 C4 C3 109.2(8) . . ?
C5 C4 C9 127.5(12) . . ?
C3 C4 C9 122.8(12) . . ?
C5 C4 Rh1 73.6(5) . . ?
C3 C4 Rh1 72.8(5) . . ?
C9 C4 Rh1 126.0(7) . . ?
C4 C5 C1 107.3(8) . . ?
C4 C5 C10 125.6(11) . . ?
C1 C5 C10 126.8(11) . . ?
C4 C5 Rh1 69.9(5) . . ?
C1 C5 Rh1 72.0(4) . . ?
C10 C5 Rh1 127.9(7) . . ?
C1 C6 C11 111.6(8) . . ?
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 110.0(11) . . ?
C12 C11 H11A 109.7 . . ?
C6 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C6 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O7 C12 C11 107.0(15) . . ?
O7 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
O7 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
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 . . ?
C15 C14 C18 107.4(7) . . ?
C15 C14 C19 125.5(9) . . ?
C18 C14 C19 126.6(9) . . ?
C15 C14 Rh2 71.8(5) . . ?
C18 C14 Rh2 73.9(5) . . ?
C19 C14 Rh2 126.0(6) . . ?
C14 C15 C16 108.3(7) . . ?
C14 C15 C20 127.0(9) . . ?
C16 C15 C20 124.5(9) . . ?
C14 C15 Rh2 71.3(5) . . ?
C16 C15 Rh2 72.2(5) . . ?
C20 C15 Rh2 125.5(6) . . ?
C17 C16 C15 107.6(7) . . ?
C17 C16 C21 125.5(10) . . ?
C15 C16 C21 126.3(9) . . ?
C17 C16 Rh2 74.0(4) . . ?
C15 C16 Rh2 70.9(5) . . ?
C21 C16 Rh2 127.8(7) . . ?
C18 C17 C16 109.3(7) . . ?
C18 C17 C22 125.4(10) . . ?
C16 C17 C22 124.8(10) . . ?
C18 C17 Rh2 71.8(4) . . ?
C16 C17 Rh2 70.1(4) . . ?
C22 C17 Rh2 131.3(7) . . ?
C17 C18 C14 107.3(7) . . ?
C17 C18 C23 127.1(9) . . ?
C14 C18 C23 125.4(10) . . ?
C17 C18 Rh2 72.6(4) . . ?
C14 C18 Rh2 69.0(4) . . ?
C23 C18 Rh2 127.8(7) . . ?
C14 C19 C24 111.5(8) . . ?
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 113.8(11) . . ?
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 111.0(12) . . ?
O8 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
O8 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
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 . . ?
Rh2 C27 Rh1 79.9(3) . . ?
Rh2 C27 H27A 115.3 . . ?
Rh1 C27 H27A 115.3 . . ?
Rh2 C27 H27B 115.3 . . ?
Rh1 C27 H27B 115.3 . . ?
H27A C27 H27B 112.3 . . ?
Rh1 C28 Rh2 80.0(3) . . ?
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 C28 2.038(7) . ?
Rh1 C27 2.053(8) . ?
Rh1 C4 2.217(8) . ?
Rh1 C3 2.248(9) . ?
Rh1 C5 2.265(8) . ?
Rh1 C2 2.265(8) . ?
Rh1 C1 2.275(7) . ?
Rh1 S1 2.284(2) . ?
Rh1 Rh2 2.6276(7) . ?
Rh2 C27 2.037(9) . ?
Rh2 C28 2.050(10) . ?
Rh2 C14 2.238(8) . ?
Rh2 C15 2.245(8) . ?
Rh2 C16 2.263(7) . ?
Rh2 S2 2.2897(18) . ?
Rh2 C18 2.303(7) . ?
Rh2 C17 2.312(7) . ?
S1 O1 1.349(12) . ?
S1 O2 1.429(10) . ?
S1 O5 1.60(2) . ?
S1 O6 1.764(13) . ?
S2 O4 1.34(2) . ?
S2 O3 1.413(11) . ?
S2 O6 1.650(12) . ?
S2 O5 1.777(18) . ?
O1 O5 1.65(2) . ?
O4 O6 1.77(2) . ?
O5 O6 1.30(3) . ?
O7 C13 1.34(2) . ?
O7 C12 1.43(3) . ?
O8 C26 1.35(2) . ?
O8 C25 1.375(19) . ?
C1 C2 1.414(13) . ?
C1 C5 1.431(13) . ?
C1 C6 1.496(12) . ?
C2 C3 1.413(14) . ?
C2 C7 1.493(14) . ?
C3 C4 1.408(16) . ?
C3 C8 1.472(17) . ?
C4 C5 1.404(15) . ?
C4 C9 1.514(14) . ?
C5 C10 1.471(14) . ?
C6 C11 1.529(14) . ?
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(18) . ?
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 C15 1.418(12) . ?
C14 C18 1.447(12) . ?
C14 C19 1.490(13) . ?
C15 C16 1.427(13) . ?
C15 C20 1.489(12) . ?
C16 C17 1.410(13) . ?
C16 C21 1.512(14) . ?
C17 C18 1.410(13) . ?
C17 C22 1.497(13) . ?
C18 C23 1.489(13) . ?
C19 C24 1.546(17) . ?
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 1.480(18) . ?
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
O2 S1 O1 O5 118.1(11) . . . . ?
O6 S1 O1 O5 22.1(9) . . . . ?
Rh1 S1 O1 O5 -98.3(9) . . . . ?
O3 S2 O4 O6 112.0(9) . . . . ?
O5 S2 O4 O6 20.5(10) . . . . ?
Rh2 S2 O4 O6 -101.0(6) . . . . ?
O1 S1 O5 O6 149.5(11) . . . . ?
O2 S1 O5 O6 39.7(11) . . . . ?
Rh1 S1 O5 O6 -96.8(8) . . . . ?
O2 S1 O5 O1 -109.8(10) . . . . ?
O6 S1 O5 O1 -149.5(11) . . . . ?
Rh1 S1 O5 O1 113.7(6) . . . . ?
O1 S1 O5 S2 -165.3(17) . . . . ?
O2 S1 O5 S2 84.9(14) . . . . ?
O6 S1 O5 S2 45.2(11) . . . . ?
Rh1 S1 O5 S2 -51.6(15) . . . . ?
S1 O1 O5 O6 -33.1(11) . . . . ?
S1 O1 O5 S2 50(6) . . . . ?
O4 S2 O5 O6 -28.3(13) . . . . ?
O3 S2 O5 O6 -149.0(9) . . . . ?
Rh2 S2 O5 O6 99.1(8) . . . . ?
O4 S2 O5 S1 -78.5(16) . . . . ?
O3 S2 O5 S1 160.8(15) . . . . ?
O6 S2 O5 S1 -50.2(12) . . . . ?
Rh2 S2 O5 S1 48.9(15) . . . . ?
O4 S2 O5 O1 -120(6) . . . . ?
O3 S2 O5 O1 119(6) . . . . ?
O6 S2 O5 O1 -92(6) . . . . ?
Rh2 S2 O5 O1 7(6) . . . . ?
S1 O5 O6 S2 135.8(6) . . . . ?
O1 O5 O6 S2 161.2(12) . . . . ?
O1 O5 O6 S1 25.4(9) . . . . ?
S2 O5 O6 S1 -135.8(6) . . . . ?
S1 O5 O6 O4 157.4(8) . . . . ?
O1 O5 O6 O4 -177.3(10) . . . . ?
S2 O5 O6 O4 21.6(8) . . . . ?
O4 S2 O6 O5 152.2(13) . . . . ?
O3 S2 O6 O5 35.0(11) . . . . ?
Rh2 S2 O6 O5 -95.0(9) . . . . ?
O4 S2 O6 S1 -164.8(12) . . . . ?
O3 S2 O6 S1 78.1(9) . . . . ?
O5 S2 O6 S1 43.0(9) . . . . ?
Rh2 S2 O6 S1 -52.0(9) . . . . ?
O3 S2 O6 O4 -117.1(10) . . . . ?
O5 S2 O6 O4 -152.2(13) . . . . ?
Rh2 S2 O6 O4 112.8(8) . . . . ?
O1 S1 O6 O5 -29.3(10) . . . . ?
O2 S1 O6 O5 -148.1(10) . . . . ?
Rh1 S1 O6 O5 97.9(9) . . . . ?
O1 S1 O6 S2 -77.8(9) . . . . ?
O2 S1 O6 S2 163.4(9) . . . . ?
O5 S1 O6 S2 -48.5(10) . . . . ?
Rh1 S1 O6 S2 49.4(9) . . . . ?
O1 S1 O6 O4 -110(3) . . . . ?
O2 S1 O6 O4 131(3) . . . . ?
O5 S1 O6 O4 -81(3) . . . . ?
Rh1 S1 O6 O4 17(3) . . . . ?
S2 O4 O6 O5 -29.2(12) . . . . ?
S2 O4 O6 S1 41(3) . . . . ?
C5 C1 C2 C3 0.3(9) . . . . ?
C6 C1 C2 C3 175.6(8) . . . . ?
Rh1 C1 C2 C3 -62.2(6) . . . . ?
C5 C1 C2 C7 -175.6(10) . . . . ?
C6 C1 C2 C7 -0.3(14) . . . . ?
Rh1 C1 C2 C7 121.9(10) . . . . ?
C5 C1 C2 Rh1 62.5(5) . . . . ?
C6 C1 C2 Rh1 -122.1(8) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C7 C2 C3 C4 176.9(9) . . . . ?
Rh1 C2 C3 C4 -62.1(6) . . . . ?
C1 C2 C3 C8 -173.4(10) . . . . ?
C7 C2 C3 C8 2.7(16) . . . . ?
Rh1 C2 C3 C8 123.7(11) . . . . ?
C1 C2 C3 Rh1 62.9(6) . . . . ?
C7 C2 C3 Rh1 -121.0(10) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C8 C3 C4 C5 172.5(10) . . . . ?
Rh1 C3 C4 C5 -65.1(6) . . . . ?
C2 C3 C4 C9 -174.4(9) . . . . ?
C8 C3 C4 C9 -0.2(16) . . . . ?
Rh1 C3 C4 C9 122.2(10) . . . . ?
C2 C3 C4 Rh1 63.4(6) . . . . ?
C8 C3 C4 Rh1 -122.4(11) . . . . ?
C3 C4 C5 C1 1.9(10) . . . . ?
C9 C4 C5 C1 174.2(10) . . . . ?
Rh1 C4 C5 C1 -62.7(6) . . . . ?
C3 C4 C5 C10 -172.5(9) . . . . ?
C9 C4 C5 C10 -0.3(16) . . . . ?
Rh1 C4 C5 C10 122.8(9) . . . . ?
C3 C4 C5 Rh1 64.6(6) . . . . ?
C9 C4 C5 Rh1 -123.1(11) . . . . ?
C2 C1 C5 C4 -1.4(9) . . . . ?
C6 C1 C5 C4 -176.4(8) . . . . ?
Rh1 C1 C5 C4 61.3(6) . . . . ?
C2 C1 C5 C10 173.0(9) . . . . ?
C6 C1 C5 C10 -2.1(15) . . . . ?
Rh1 C1 C5 C10 -124.3(10) . . . . ?
C2 C1 C5 Rh1 -62.7(6) . . . . ?
C6 C1 C5 Rh1 122.3(9) . . . . ?
C2 C1 C6 C11 -80.9(14) . . . . ?
C5 C1 C6 C11 93.4(13) . . . . ?
Rh1 C1 C6 C11 -172.2(9) . . . . ?
C1 C6 C11 C12 166.9(15) . . . . ?
C13 O7 C12 C11 178(2) . . . . ?
C6 C11 C12 O7 -66(2) . . . . ?
C18 C14 C15 C16 2.7(9) . . . . ?
C19 C14 C15 C16 175.2(7) . . . . ?
Rh2 C14 C15 C16 -63.1(5) . . . . ?
C18 C14 C15 C20 -173.2(8) . . . . ?
C19 C14 C15 C20 -0.8(13) . . . . ?
Rh2 C14 C15 C20 120.9(8) . . . . ?
C18 C14 C15 Rh2 65.9(5) . . . . ?
C19 C14 C15 Rh2 -121.7(8) . . . . ?
C14 C15 C16 C17 -2.8(9) . . . . ?
C20 C15 C16 C17 173.3(8) . . . . ?
Rh2 C15 C16 C17 -65.4(5) . . . . ?
C14 C15 C16 C21 -174.1(8) . . . . ?
C20 C15 C16 C21 2.0(14) . . . . ?
Rh2 C15 C16 C21 123.4(9) . . . . ?
C14 C15 C16 Rh2 62.5(6) . . . . ?
C20 C15 C16 Rh2 -121.4(8) . . . . ?
C15 C16 C17 C18 1.8(9) . . . . ?
C21 C16 C17 C18 173.1(8) . . . . ?
Rh2 C16 C17 C18 -61.5(5) . . . . ?
C15 C16 C17 C22 -169.5(9) . . . . ?
C21 C16 C17 C22 1.8(14) . . . . ?
Rh2 C16 C17 C22 127.2(9) . . . . ?
C15 C16 C17 Rh2 63.3(5) . . . . ?
C21 C16 C17 Rh2 -125.3(9) . . . . ?
C16 C17 C18 C14 -0.1(9) . . . . ?
C22 C17 C18 C14 171.1(8) . . . . ?
Rh2 C17 C18 C14 -60.6(5) . . . . ?
C16 C17 C18 C23 -174.9(9) . . . . ?
C22 C17 C18 C23 -3.7(15) . . . . ?
Rh2 C17 C18 C23 124.6(10) . . . . ?
C16 C17 C18 Rh2 60.5(5) . . . . ?
C22 C17 C18 Rh2 -128.3(9) . . . . ?
C15 C14 C18 C17 -1.6(9) . . . . ?
C19 C14 C18 C17 -174.0(8) . . . . ?
Rh2 C14 C18 C17 62.9(5) . . . . ?
C15 C14 C18 C23 173.3(9) . . . . ?
C19 C14 C18 C23 1.0(14) . . . . ?
Rh2 C14 C18 C23 -122.2(9) . . . . ?
C15 C14 C18 Rh2 -64.5(5) . . . . ?
C19 C14 C18 Rh2 123.2(9) . . . . ?
C15 C14 C19 C24 -82.6(13) . . . . ?
C18 C14 C19 C24 88.4(15) . . . . ?
Rh2 C14 C19 C24 -175.2(10) . . . . ?
C14 C19 C24 C25 179.3(14) . . . . ?
C26 O8 C25 C24 -176.6(16) . . . . ?
C19 C24 C25 O8 -69(2) . . . . ?