#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000710.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_7000710
loop_
_publ_author_name
'Shibata, Yusuke'
'Zhu, Baohua'
'Kume, Shoko'
'Nishihara, Hiroshi'
_publ_section_title
;
 Development of a versatile synthesis method for trinuclear Co(iii),
 Rh(iii), and Ir(iii) dithiolene complexes, and their crystal
 structures and multi-step redox properties
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1939
_journal_page_last               1943
_journal_paper_doi               10.1039/b815560g
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C42 H59 Rh3 S6'
_chemical_formula_weight         1064.98
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2008-10-02T15:28:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 104.337(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.513(17)
_cell_length_b                   14.546(17)
_cell_length_c                   12.896(18)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      3.2386
_cell_volume                     2274(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17079
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.8744
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.914
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9127
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1128P)²+20.0305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2671
_reflns_number_gt                6345
_reflns_number_total             9127
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b815560g.txt
_cod_data_source_block           me5cprh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2274.2(51)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7000710
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Rh3 Rh 0.99532(11) 0.93569(9) 0.99179(10) 0.0260(3) Uani 1 d . . .
Rh1 Rh 0.49567(10) 1.25307(9) 0.87096(10) 0.0273(3) Uani 1 d . . .
Rh2 Rh 0.86705(11) 1.22890(9) 0.49325(10) 0.0281(3) Uani 1 d . . .
S5 S 0.9938(4) 1.0083(3) 0.8357(3) 0.0269(9) Uani 1 d . . .
S6 S 0.8433(4) 1.0181(3) 0.9988(3) 0.0291(9) Uani 1 d . . .
S1 S 0.6318(3) 1.1539(3) 0.9469(3) 0.0289(9) Uani 1 d . . .
S4 S 0.9430(4) 1.1335(3) 0.6289(3) 0.0311(9) Uani 1 d . . .
S2 S 0.5853(4) 1.2788(3) 0.7437(3) 0.0315(10) Uani 1 d . . .
S3 S 0.7433(4) 1.2699(3) 0.5843(3) 0.0314(10) Uani 1 d . . .
C24 C 0.9787(14) 1.2187(15) 0.3878(14) 0.036(3) Uani 1 d U . .
C10 C 0.3282(13) 1.2965(13) 0.7953(14) 0.028(4) Uani 1 d . . .
C1 C 0.7207(13) 1.1510(12) 0.8618(13) 0.027(4) Uani 1 d . . .
C12 C 0.3759(12) 1.2400(16) 0.9703(13) 0.036(5) Uani 1 d . . .
C34 C 1.0078(13) 0.7919(12) 1.0450(13) 0.027(3) Uani 1 d U . .
C22 C 0.8366(16) 1.3233(15) 0.3600(15) 0.039(3) Uani 1 d U . .
C3 C 0.7721(13) 1.2035(11) 0.6988(12) 0.027(3) Uani 1 d . . .
C11 C 0.3272(13) 1.2158(12) 0.8601(14) 0.031(4) Uani 1 d . . .
C15 C 0.2794(15) 1.3015(15) 0.6762(14) 0.040(5) Uani 1 d . . .
H15A H 0.3036 1.3583 0.6481 0.06 Uiso 1 calc R . .
H15B H 0.1987 1.301 0.6616 0.06 Uiso 1 calc R . .
H15C H 0.3041 1.2484 0.6415 0.06 Uiso 1 calc R . .
C13 C 0.4097(12) 1.3317(13) 0.9732(13) 0.028(4) Uani 1 d . . .
C4 C 0.8622(13) 1.1439(11) 0.7189(12) 0.023(3) Uani 1 d . . .
C2 C 0.6994(12) 1.2052(12) 0.7707(13) 0.028(4) Uani 1 d . . .
C5 C 0.8842(14) 1.0845(12) 0.8155(12) 0.026(3) Uani 1 d . . .
C23 C 0.9596(16) 1.3139(14) 0.4027(15) 0.039(3) Uani 1 d U . .
C18 C 0.4613(16) 1.3899(15) 1.0702(14) 0.041(5) Uani 1 d . . .
H18A H 0.4074 1.4352 1.0819 0.062 Uiso 1 calc R . .
H18B H 0.526 1.4219 1.058 0.062 Uiso 1 calc R . .
H18C H 0.4838 1.3503 1.1334 0.062 Uiso 1 calc R . .
C6 C 0.8174(14) 1.0879(12) 0.8869(13) 0.027(4) Uani 1 d . . .
C36 C 1.2616(14) 0.9142(13) 1.0120(14) 0.032(4) Uani 1 d U . .
H36A H 1.3281 0.8896 1.0612 0.048 Uiso 1 calc R . .
H36B H 1.2628 0.9815 1.0155 0.048 Uiso 1 calc R . .
H36C H 1.2594 0.8945 0.9388 0.048 Uiso 1 calc R . .
C31 C 1.1591(14) 0.8782(13) 1.0441(15) 0.033(4) Uani 1 d . . .
C30 C 1.0893(14) 0.8073(12) 0.9876(14) 0.031(4) Uani 1 d . . .
C29 C 1.0951(16) 1.1778(15) 0.4150(15) 0.045(5) Uani 1 d . . .
H29A H 1.1178 1.1659 0.3488 0.068 Uiso 1 calc R . .
H29B H 1.0954 1.12 0.4543 0.068 Uiso 1 calc R . .
H29C H 1.1466 1.2213 0.4595 0.068 Uiso 1 calc R . .
C17 C 0.3874(15) 1.1727(13) 1.0633(15) 0.038(4) Uani 1 d . . .
H17A H 0.3356 1.1896 1.106 0.057 Uiso 1 calc R . .
H17B H 0.4629 1.175 1.1084 0.057 Uiso 1 calc R . .
H17C H 0.371 1.1103 1.0352 0.057 Uiso 1 calc R . .
C20 C 0.8805(14) 1.1729(13) 0.3437(11) 0.030(4) Uani 1 d . . .
C33 C 1.0262(14) 0.8492(12) 1.1347(13) 0.027(3) Uani 1 d U . .
C14 C 0.3815(16) 1.3687(17) 0.8680(18) 0.047(6) Uani 1 d . . .
C26 C 0.6735(15) 1.218(2) 0.2668(16) 0.063(8) Uani 1 d . . .
H26A H 0.6625 1.223 0.1891 0.094 Uiso 1 calc R . .
H26B H 0.6243 1.2611 0.2906 0.094 Uiso 1 calc R . .
H26C H 0.6571 1.1552 0.2853 0.094 Uiso 1 calc R . .
C21 C 0.7907(14) 1.2407(14) 0.3208(13) 0.037(3) Uani 1 d U . .
C27 C 0.7724(18) 1.4144(16) 0.3491(17) 0.051(4) Uani 1 d U . .
H27A H 0.7361 1.42 0.408 0.077 Uiso 1 calc R . .
H27B H 0.7167 1.4153 0.2807 0.077 Uiso 1 calc R . .
H27C H 0.8236 1.4658 0.3518 0.077 Uiso 1 calc R . .
C32 C 1.1204(17) 0.9037(13) 1.1318(14) 0.039(5) Uani 1 d . . .
C39 C 0.9123(14) 0.7255(14) 1.0071(14) 0.038(3) Uani 1 d U . .
H39A H 0.8514 0.743 1.0383 0.057 Uiso 1 calc R . .
H39B H 0.9366 0.663 1.0298 0.057 Uiso 1 calc R . .
H39C H 0.8875 0.7278 0.9289 0.057 Uiso 1 calc R . .
C28 C 1.046(2) 1.3859(16) 0.4494(17) 0.062(7) Uani 1 d . . .
H28A H 1.0718 1.4152 0.3915 0.093 Uiso 1 calc R . .
H28B H 1.1086 1.3565 0.4994 0.093 Uiso 1 calc R . .
H28C H 1.0138 1.4325 0.4874 0.093 Uiso 1 calc R . .
C25 C 0.873(2) 1.0756(17) 0.3099(17) 0.055(6) Uani 1 d . . .
H25A H 0.9434 1.045 0.3398 0.082 Uiso 1 calc R . .
H25B H 0.8553 1.0723 0.2316 0.082 Uiso 1 calc R . .
H25C H 0.8146 1.0451 0.3358 0.082 Uiso 1 calc R . .
C16 C 0.2744(17) 1.1253(16) 0.8159(18) 0.049(5) Uani 1 d . . .
H16A H 0.1956 1.1266 0.814 0.073 Uiso 1 calc R . .
H16B H 0.31 1.0747 0.862 0.073 Uiso 1 calc R . .
H16C H 0.2835 1.1161 0.7434 0.073 Uiso 1 calc R . .
C35 C 1.0979(17) 0.7643(16) 0.8878(16) 0.049(5) Uani 1 d U . .
H35A H 1.1587 0.7199 0.9027 0.074 Uiso 1 calc R . .
H35B H 1.1121 0.8116 0.8388 0.074 Uiso 1 calc R . .
H35C H 1.0288 0.7325 0.855 0.074 Uiso 1 calc R . .
C37 C 1.178(3) 0.9817(17) 1.2161(19) 0.078(10) Uani 1 d . . .
H37A H 1.2534 0.9928 1.2089 0.117 Uiso 1 calc R . .
H37B H 1.1812 0.961 1.289 0.117 Uiso 1 calc R . .
H37C H 1.1356 1.0388 1.2015 0.117 Uiso 1 calc R . .
C19 C 0.4031(16) 1.4667(14) 0.8383(15) 0.040(5) Uani 1 d . . .
H19A H 0.4781 1.4846 0.876 0.06 Uiso 1 calc R . .
H19B H 0.3499 1.508 0.8588 0.06 Uiso 1 calc R . .
H19C H 0.3951 1.4707 0.7609 0.06 Uiso 1 calc R . .
C38 C 0.9646(18) 0.856(2) 1.2185(18) 0.062(7) Uani 1 d . . .
H38A H 0.9849 0.805 1.2687 0.093 Uiso 1 calc R . .
H38B H 0.8852 0.8542 1.1852 0.093 Uiso 1 calc R . .
H38C H 0.9829 0.9146 1.257 0.093 Uiso 1 calc R . .
C83 C 0.594(2) 0.9638(18) 0.6347(19) 0.058(6) Uiso 1 d D . .
H83A H 0.614 1.0071 0.6956 0.07 Uiso 1 calc R . .
H83B H 0.5358 0.9223 0.6464 0.07 Uiso 1 calc R . .
C85 C 0.736(3) 0.852(2) 0.735(2) 0.088(9) Uiso 1 d D . .
H85A H 0.8133 0.8352 0.7398 0.133 Uiso 1 calc R . .
H85B H 0.6922 0.7958 0.732 0.133 Uiso 1 calc R . .
H85C H 0.732 0.8882 0.7976 0.133 Uiso 1 calc R . .
C82 C 0.550(3) 1.020(3) 0.525(3) 0.108(12) Uiso 1 d D . .
H82A H 0.6048 1.0675 0.5184 0.129 Uiso 1 calc R . .
H82B H 0.5407 0.9777 0.4634 0.129 Uiso 1 calc R . .
C81 C 0.440(4) 1.066(4) 0.523(4) 0.162(19) Uiso 1 d D . .
H81A H 0.4444 1.1022 0.5886 0.194 Uiso 1 calc R . .
H81B H 0.3802 1.0205 0.514 0.194 Uiso 1 calc R . .
C84 C 0.690(3) 0.911(3) 0.629(3) 0.105(11) Uiso 1 d D . .
H84A H 0.7485 0.9526 0.6182 0.126 Uiso 1 calc R . .
H84B H 0.6704 0.8688 0.5668 0.126 Uiso 1 calc R . .
C80 C 0.422(3) 1.134(3) 0.416(3) 0.121(14) Uiso 1 d D . .
H80A H 0.3511 1.1197 0.3663 0.182 Uiso 1 calc R . .
H80B H 0.4818 1.1249 0.381 0.182 Uiso 1 calc R . .
H80C H 0.4214 1.1986 0.439 0.182 Uiso 1 calc R . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 Rh3 C31 37.7(7) . . ?
C32 Rh3 C33 38.7(7) . . ?
C31 Rh3 C33 63.8(6) . . ?
C32 Rh3 C34 63.0(7) . . ?
C31 Rh3 C34 62.9(6) . . ?
C33 Rh3 C34 37.2(6) . . ?
C32 Rh3 C30 63.4(6) . . ?
C31 Rh3 C30 38.1(7) . . ?
C33 Rh3 C30 63.3(7) . . ?
C34 Rh3 C30 37.5(6) . . ?
C32 Rh3 S5 134.2(6) . . ?
C31 Rh3 S5 104.8(5) . . ?
C33 Rh3 S5 167.7(5) . . ?
C34 Rh3 S5 134.8(5) . . ?
C30 Rh3 S5 105.0(5) . . ?
C32 Rh3 S6 122.0(5) . . ?
C31 Rh3 S6 158.7(6) . . ?
C33 Rh3 S6 104.2(5) . . ?
C34 Rh3 S6 119.1(4) . . ?
C30 Rh3 S6 154.4(5) . . ?
S5 Rh3 S6 88.07(16) . . ?
C11 Rh1 C10 39.0(7) . . ?
C11 Rh1 C14 64.5(8) . . ?
C10 Rh1 C14 38.8(8) . . ?
C11 Rh1 C12 38.7(6) . . ?
C10 Rh1 C12 64.4(6) . . ?
C14 Rh1 C12 62.9(8) . . ?
C11 Rh1 C13 63.6(6) . . ?
C10 Rh1 C13 64.0(6) . . ?
C14 Rh1 C13 37.5(7) . . ?
C12 Rh1 C13 36.8(7) . . ?
C11 Rh1 S2 131.1(5) . . ?
C10 Rh1 S2 103.0(5) . . ?
C14 Rh1 S2 107.5(5) . . ?
C12 Rh1 S2 167.4(5) . . ?
C13 Rh1 S2 139.1(5) . . ?
C11 Rh1 S1 119.3(5) . . ?
C10 Rh1 S1 156.7(5) . . ?
C14 Rh1 S1 155.7(6) . . ?
C12 Rh1 S1 103.9(5) . . ?
C13 Rh1 S1 119.8(5) . . ?
S2 Rh1 S1 87.92(16) . . ?
C20 Rh2 C22 64.0(7) . . ?
C20 Rh2 C24 37.5(7) . . ?
C22 Rh2 C24 64.0(7) . . ?
C20 Rh2 C21 39.5(7) . . ?
C22 Rh2 C21 36.7(7) . . ?
C24 Rh2 C21 63.9(6) . . ?
C20 Rh2 C23 64.5(7) . . ?
C22 Rh2 C23 40.3(7) . . ?
C24 Rh2 C23 37.8(8) . . ?
C21 Rh2 C23 64.9(7) . . ?
C20 Rh2 S3 142.4(5) . . ?
C22 Rh2 S3 103.8(5) . . ?
C24 Rh2 S3 167.3(5) . . ?
C21 Rh2 S3 109.0(5) . . ?
C23 Rh2 S3 130.3(6) . . ?
C20 Rh2 S4 110.7(5) . . ?
C22 Rh2 S4 165.6(5) . . ?
C24 Rh2 S4 103.3(5) . . ?
C21 Rh2 S4 145.9(6) . . ?
C23 Rh2 S4 125.4(5) . . ?
S3 Rh2 S4 88.28(16) . . ?
C5 S5 Rh3 105.3(6) . . ?
C6 S6 Rh3 105.3(6) . . ?
C1 S1 Rh1 105.8(6) . . ?
C4 S4 Rh2 105.3(6) . . ?
C2 S2 Rh1 106.5(5) . . ?
C3 S3 Rh2 105.9(6) . . ?
C20 C24 C23 111.1(17) . . ?
C20 C24 C29 127.0(19) . . ?
C23 C24 C29 121.9(18) . . ?
C20 C24 Rh2 69.5(10) . . ?
C23 C24 Rh2 72.3(11) . . ?
C29 C24 Rh2 127.1(12) . . ?
C11 C10 C14 106.4(15) . . ?
C11 C10 C15 124.7(17) . . ?
C14 C10 C15 128.8(18) . . ?
C11 C10 Rh1 69.5(9) . . ?
C14 C10 Rh1 71.6(10) . . ?
C15 C10 Rh1 125.0(11) . . ?
C2 C1 C6 120.7(14) . . ?
C2 C1 S1 120.0(12) . . ?
C6 C1 S1 119.3(12) . . ?
C13 C12 C11 108.1(16) . . ?
C13 C12 C17 128.5(16) . . ?
C11 C12 C17 123.4(19) . . ?
C13 C12 Rh1 71.9(10) . . ?
C11 C12 Rh1 68.4(9) . . ?
C17 C12 Rh1 124.4(12) . . ?
C33 C34 C30 110.2(15) . . ?
C33 C34 C39 126.9(15) . . ?
C30 C34 C39 122.9(16) . . ?
C33 C34 Rh3 71.0(10) . . ?
C30 C34 Rh3 72.0(10) . . ?
C39 C34 Rh3 121.0(11) . . ?
C21 C22 C23 110.5(17) . . ?
C21 C22 C27 124.0(18) . . ?
C23 C22 C27 125.1(18) . . ?
C21 C22 Rh2 73.2(11) . . ?
C23 C22 Rh2 71.8(11) . . ?
C27 C22 Rh2 127.3(14) . . ?
C4 C3 C2 119.9(14) . . ?
C4 C3 S3 119.6(13) . . ?
C2 C3 S3 120.4(11) . . ?
C10 C11 C12 108.0(16) . . ?
C10 C11 C16 123.6(17) . . ?
C12 C11 C16 128.2(18) . . ?
C10 C11 Rh1 71.5(9) . . ?
C12 C11 Rh1 72.9(9) . . ?
C16 C11 Rh1 124.9(13) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 C14 109.6(17) . . ?
C12 C13 C18 128.3(17) . . ?
C14 C13 C18 122.0(19) . . ?
C12 C13 Rh1 71.3(9) . . ?
C14 C13 Rh1 70.7(10) . . ?
C18 C13 Rh1 127.5(11) . . ?
C3 C4 C5 119.4(15) . . ?
C3 C4 S4 120.8(12) . . ?
C5 C4 S4 119.7(12) . . ?
C1 C2 C3 120.8(13) . . ?
C1 C2 S2 119.6(12) . . ?
C3 C2 S2 119.5(11) . . ?
C6 C5 C4 121.2(15) . . ?
C6 C5 S5 120.5(12) . . ?
C4 C5 S5 118.3(13) . . ?
C24 C23 C22 103.3(17) . . ?
C24 C23 C28 126.6(19) . . ?
C22 C23 C28 130(2) . . ?
C24 C23 Rh2 69.9(11) . . ?
C22 C23 Rh2 67.9(10) . . ?
C28 C23 Rh2 126.1(13) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6 C1 117.9(15) . . ?
C5 C6 S6 120.9(13) . . ?
C1 C6 S6 121.2(12) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C31 C30 108.4(17) . . ?
C32 C31 C36 127.8(19) . . ?
C30 C31 C36 123.7(18) . . ?
C32 C31 Rh3 69.8(10) . . ?
C30 C31 Rh3 73.0(10) . . ?
C36 C31 Rh3 125.1(11) . . ?
C34 C30 C31 106.0(16) . . ?
C34 C30 C35 127.8(17) . . ?
C31 C30 C35 126.1(18) . . ?
C34 C30 Rh3 70.5(10) . . ?
C31 C30 Rh3 68.9(10) . . ?
C35 C30 Rh3 122.6(13) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C20 C21 108.4(17) . . ?
C24 C20 C25 124.5(18) . . ?
C21 C20 C25 126.4(17) . . ?
C24 C20 Rh2 73.0(10) . . ?
C21 C20 Rh2 72.5(10) . . ?
C25 C20 Rh2 128.2(13) . . ?
C34 C33 C32 106.1(14) . . ?
C34 C33 C38 129.6(18) . . ?
C32 C33 C38 124.3(18) . . ?
C34 C33 Rh3 71.8(9) . . ?
C32 C33 Rh3 68.5(10) . . ?
C38 C33 Rh3 124.1(13) . . ?
C13 C14 C10 107.9(19) . . ?
C13 C14 C19 125(2) . . ?
C10 C14 C19 126.7(18) . . ?
C13 C14 Rh1 71.8(10) . . ?
C10 C14 Rh1 69.6(11) . . ?
C19 C14 Rh1 124.5(13) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C21 C20 106.5(16) . . ?
C22 C21 C26 129(2) . . ?
C20 C21 C26 124(2) . . ?
C22 C21 Rh2 70.0(11) . . ?
C20 C21 Rh2 68.0(9) . . ?
C26 C21 Rh2 125.7(13) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 C33 109.3(16) . . ?
C31 C32 C37 123(2) . . ?
C33 C32 C37 127(2) . . ?
C31 C32 Rh3 72.5(10) . . ?
C33 C32 Rh3 72.8(10) . . ?
C37 C32 Rh3 122.1(13) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C84 C83 C82 110(2) . . ?
C84 C83 H83A 109.7 . . ?
C82 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C82 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81 C82 C83 111(3) . . ?
C81 C82 H82A 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 108 . . ?
C82 C81 C80 103(3) . . ?
C82 C81 H81A 111.2 . . ?
C80 C81 H81A 111.2 . . ?
C82 C81 H81B 111.2 . . ?
C80 C81 H81B 111.2 . . ?
H81A C81 H81B 109.1 . . ?
C83 C84 C85 112(3) . . ?
C83 C84 H84A 109.2 . . ?
C85 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
C85 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
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
Rh3 C32 2.127(17) . ?
Rh3 C31 2.161(16) . ?
Rh3 C33 2.185(16) . ?
Rh3 C34 2.195(17) . ?
Rh3 C30 2.215(17) . ?
Rh3 S5 2.269(4) . ?
Rh3 S6 2.269(4) . ?
Rh1 C11 2.148(16) . ?
Rh1 C10 2.175(16) . ?
Rh1 C14 2.20(2) . ?
Rh1 C12 2.208(16) . ?
Rh1 C13 2.215(15) . ?
Rh1 S2 2.237(4) . ?
Rh1 S1 2.262(4) . ?
Rh2 C20 2.138(16) . ?
Rh2 C22 2.16(2) . ?
Rh2 C24 2.182(18) . ?
Rh2 C21 2.199(17) . ?
Rh2 C23 2.21(2) . ?
Rh2 S3 2.243(4) . ?
Rh2 S4 2.251(5) . ?
S5 C5 1.733(17) . ?
S6 C6 1.728(17) . ?
S1 C1 1.746(17) . ?
S4 C4 1.724(17) . ?
S2 C2 1.749(15) . ?
S3 C3 1.726(15) . ?
C24 C20 1.39(2) . ?
C24 C23 1.43(3) . ?
C24 C29 1.53(3) . ?
C10 C11 1.44(3) . ?
C10 C14 1.46(3) . ?
C10 C15 1.51(2) . ?
C1 C2 1.39(2) . ?
C1 C6 1.49(2) . ?
C12 C13 1.40(3) . ?
C12 C11 1.45(2) . ?
C12 C17 1.53(3) . ?
C34 C33 1.40(2) . ?
C34 C30 1.42(2) . ?
C34 C39 1.52(2) . ?
C22 C21 1.37(3) . ?
C22 C23 1.51(3) . ?
C22 C27 1.54(3) . ?
C3 C4 1.39(2) . ?
C3 C2 1.45(2) . ?
C11 C16 1.52(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C13 C14 1.42(3) . ?
C13 C18 1.52(2) . ?
C4 C5 1.48(2) . ?
C5 C6 1.39(2) . ?
C23 C28 1.52(3) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C36 C31 1.53(2) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C31 C32 1.39(3) . ?
C31 C30 1.43(3) . ?
C30 C35 1.46(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C20 C21 1.47(3) . ?
C20 C25 1.48(3) . ?
C33 C32 1.43(3) . ?
C33 C38 1.48(3) . ?
C14 C19 1.52(3) . ?
C26 C21 1.50(3) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C32 C37 1.61(3) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C83 C84 1.44(4) . ?
C83 C82 1.61(4) . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C85 C84 1.59(4) . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C82 C81 1.52(4) . ?
C82 H82A 0.99 . ?
C82 H82B 0.99 . ?
C81 C80 1.66(4) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
