# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_9
_database_code_depnum_ccdc_archive 'CCDC 857069'
#TrackingRef 'RLai_Pub2.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 Rh'
_chemical_formula_weight         432.39
_chemical_absolute_configuration ad
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 0.0000 0.0000 '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'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a                   7.6672(9)
_cell_length_b                   23.6258(17)
_cell_length_c                   10.9468(11)
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 96.389(12)
_cell_angle_gamma                90.000(12)
_cell_volume                     1970.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      2
_cell_measurement_theta_max      24
_exptl_crystal_description       ' block '
_exptl_crystal_colour            ' orange '
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_max          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15699
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         24.14
_reflns_number_total             6192
_reflns_number_gt                5960
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       'IPDS (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1996)'
_computing_cell_refinement       'IPDS (Stoe, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_number_reflns         6192
_refine_ls_number_parameters     471
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.15524(3) 0.831316(8) 0.633786(18) 0.02434(6) Uani 1 1 d . . .
C1 C 0.3710(4) 0.88768(13) 0.7154(3) 0.0279(6) Uani 1 1 d . . .
C2 C 0.2101(5) 0.91864(15) 0.7177(4) 0.0331(8) Uani 1 1 d . . .
H2 H 0.1639 0.9323 0.7892 0.040 Uiso 1 1 calc R . .
C3 C 0.1332(5) 0.92525(15) 0.5962(4) 0.0383(8) Uani 1 1 d . . .
H3 H 0.0232 0.9426 0.5713 0.046 Uiso 1 1 calc R . .
C4 C 0.2481(5) 0.90160(16) 0.5170(3) 0.0410(8) Uani 1 1 d . . .
H4 H 0.2289 0.9008 0.4298 0.049 Uiso 1 1 calc R . .
C5 C 0.3948(4) 0.87967(16) 0.5895(3) 0.0357(8) Uani 1 1 d . . .
H5 H 0.4935 0.8624 0.5596 0.043 Uiso 1 1 calc R . .
C6 C 0.5004(4) 0.87540(15) 0.8238(3) 0.0327(7) Uani 1 1 d . . .
H6A H 0.5689 0.8414 0.8064 0.039 Uiso 1 1 calc R . .
H6B H 0.4366 0.8669 0.8954 0.039 Uiso 1 1 calc R . .
C7 C 0.6277(4) 0.92495(14) 0.8566(3) 0.0306(7) Uani 1 1 d . . .
H7 H 0.5545 0.9594 0.8658 0.037 Uiso 1 1 calc R . .
C8 C 0.7406(5) 0.93692(17) 0.7523(3) 0.0423(8) Uani 1 1 d . . .
H8A H 0.8196 0.9687 0.7754 0.063 Uiso 1 1 calc R . .
H8B H 0.6644 0.9465 0.6773 0.063 Uiso 1 1 calc R . .
H8C H 0.8099 0.9032 0.7377 0.063 Uiso 1 1 calc R . .
C9 C 0.7340(4) 0.91517(14) 0.9779(3) 0.0336(7) Uani 1 1 d . . .
C10 C 0.8976(4) 0.89462(16) 1.0005(4) 0.0431(9) Uani 1 1 d . . .
H10 H 0.9692 0.8846 0.9384 0.052 Uiso 1 1 calc R . .
C11 C 0.9536(5) 0.88946(18) 1.1359(4) 0.0552(11) Uani 1 1 d . . .
H11A H 0.9787 0.8496 1.1596 0.066 Uiso 1 1 calc R . .
H11B H 1.0587 0.9128 1.1609 0.066 Uiso 1 1 calc R . .
C12 C 0.7975(5) 0.91115(15) 1.1911(3) 0.0404(9) Uani 1 1 d . . .
C13 C 0.7669(6) 0.91826(18) 1.3109(4) 0.0532(12) Uani 1 1 d . . .
H13 H 0.8537 0.9074 1.3753 0.064 Uiso 1 1 calc R . .
C14 C 0.6098(7) 0.94128(19) 1.3386(4) 0.0569(13) Uani 1 1 d . . .
H14 H 0.5889 0.9458 1.4220 0.068 Uiso 1 1 calc R . .
C15 C 0.4834(6) 0.95767(17) 1.2453(4) 0.0500(10) Uani 1 1 d . . .
H15 H 0.3773 0.9742 1.2654 0.060 Uiso 1 1 calc R . .
C16 C 0.5092(5) 0.95029(15) 1.1230(3) 0.0389(8) Uani 1 1 d . . .
H16 H 0.4211 0.9610 1.0592 0.047 Uiso 1 1 calc R . .
C17 C 0.6688(4) 0.92655(13) 1.0954(3) 0.0318(7) Uani 1 1 d . . .
C18 C 0.0135(4) 0.78236(15) 0.4941(3) 0.0373(8) Uani 1 1 d . . .
H18 H -0.0050 0.8016 0.4124 0.045 Uiso 1 1 calc R . .
C19 C -0.1017(4) 0.80022(14) 0.5774(3) 0.0365(7) Uani 1 1 d . . .
H19 H -0.1873 0.8299 0.5444 0.044 Uiso 1 1 calc R . .
C20 C -0.1712(5) 0.76028(19) 0.6679(4) 0.0520(10) Uani 1 1 d . . .
H20A H -0.2900 0.7728 0.6834 0.062 Uiso 1 1 calc R . .
H20B H -0.1820 0.7220 0.6312 0.062 Uiso 1 1 calc R . .
C21 C -0.0577(6) 0.7571(2) 0.7874(4) 0.0640(12) Uani 1 1 d . . .
H21A H -0.0602 0.7179 0.8191 0.077 Uiso 1 1 calc R . .
H21B H -0.1067 0.7822 0.8474 0.077 Uiso 1 1 calc R . .
C22 C 0.1310(5) 0.77381(15) 0.7782(3) 0.0442(9) Uani 1 1 d . . .
H22 H 0.1961 0.7856 0.8584 0.053 Uiso 1 1 calc R . .
C23 C 0.2380(5) 0.75066(16) 0.6964(4) 0.0450(10) Uani 1 1 d . . .
H23 H 0.3650 0.7483 0.7289 0.054 Uiso 1 1 calc R . .
C24 C 0.1736(6) 0.70242(18) 0.6082(5) 0.0645(13) Uani 1 1 d . . .
H24A H 0.2753 0.6788 0.5922 0.077 Uiso 1 1 calc R . .
H24B H 0.0917 0.6782 0.6486 0.077 Uiso 1 1 calc R . .
C25 C 0.0838(5) 0.72258(17) 0.4890(4) 0.0506(10) Uani 1 1 d . . .
H25A H -0.0148 0.6967 0.4626 0.061 Uiso 1 1 calc R . .
H25B H 0.1673 0.7209 0.4264 0.061 Uiso 1 1 calc R . .
Rh2 Rh 0.42664(3) 0.667094(9) 0.202540(18) 0.02458(6) Uani 1 1 d . . .
C101 C 0.2179(4) 0.60782(14) 0.1228(3) 0.0291(7) Uani 1 1 d . . .
C102 C 0.3796(5) 0.57817(14) 0.1266(3) 0.0295(7) Uani 1 1 d . . .
H102 H 0.4301 0.5638 0.0575 0.035 Uiso 1 1 calc R . .
C103 C 0.4521(5) 0.57366(16) 0.2495(3) 0.0363(8) Uani 1 1 d . . .
H103 H 0.5617 0.5568 0.2779 0.044 Uiso 1 1 calc R . .
C104 C 0.3321(5) 0.59893(16) 0.3249(3) 0.0387(8) Uani 1 1 d . . .
H104 H 0.3484 0.6018 0.4120 0.046 Uiso 1 1 calc R . .
C105 C 0.1873(4) 0.61856(16) 0.2483(3) 0.0350(8) Uani 1 1 d . . .
H105 H 0.0860 0.6360 0.2743 0.042 Uiso 1 1 calc R . .
C106 C 0.0906(4) 0.61840(15) 0.0107(3) 0.0331(8) Uani 1 1 d . . .
H10A H 0.1562 0.6231 -0.0616 0.040 Uiso 1 1 calc R . .
H10B H 0.0259 0.6540 0.0217 0.040 Uiso 1 1 calc R . .
C107 C -0.0434(4) 0.56871(17) -0.0138(3) 0.0382(8) Uani 1 1 d . . .
H107 H 0.0257 0.5343 -0.0314 0.046 Uiso 1 1 calc R . .
C108 C -0.1427(6) 0.55435(19) 0.0930(4) 0.0521(10) Uani 1 1 d . . .
H10C H -0.2094 0.5875 0.1150 0.078 Uiso 1 1 calc R . .
H10D H -0.0598 0.5431 0.1635 0.078 Uiso 1 1 calc R . .
H10E H -0.2236 0.5230 0.0702 0.078 Uiso 1 1 calc R . .
C109 C -0.1605(4) 0.58263(17) -0.1303(3) 0.0358(8) Uani 1 1 d . . .
C110 C -0.3229(5) 0.60451(18) -0.1403(4) 0.0465(9) Uani 1 1 d . . .
H110 H -0.3853 0.6130 -0.0723 0.056 Uiso 1 1 calc R . .
C111 C -0.3943(5) 0.61404(19) -0.2724(4) 0.0492(9) Uani 1 1 d . . .
H11C H -0.5030 0.5919 -0.2946 0.059 Uiso 1 1 calc R . .
H11D H -0.4188 0.6546 -0.2890 0.059 Uiso 1 1 calc R . .
C112 C -0.2485(5) 0.59340(15) -0.3402(3) 0.0386(8) Uani 1 1 d . . .
C113 C -0.2347(6) 0.59047(16) -0.4640(4) 0.0501(10) Uani 1 1 d . . .
H113 H -0.3284 0.6029 -0.5220 0.060 Uiso 1 1 calc R . .
C114 C -0.0828(6) 0.56923(16) -0.5029(3) 0.0524(11) Uani 1 1 d . . .
H114 H -0.0727 0.5671 -0.5885 0.063 Uiso 1 1 calc R . .
C115 C 0.0555(6) 0.55093(16) -0.4200(4) 0.0488(9) Uani 1 1 d . . .
H115 H 0.1590 0.5364 -0.4488 0.059 Uiso 1 1 calc R . .
C116 C 0.0422(5) 0.55392(14) -0.2936(3) 0.0375(8) Uani 1 1 d . . .
H116 H 0.1360 0.5415 -0.2358 0.045 Uiso 1 1 calc R . .
C117 C -0.1098(4) 0.57527(13) -0.2546(3) 0.0318(7) Uani 1 1 d . . .
C118 C 0.4467(5) 0.72351(17) 0.0562(3) 0.0480(9) Uani 1 1 d . . .
H118 H 0.3862 0.7102 -0.0244 0.058 Uiso 1 1 calc R . .
C119 C 0.3343(5) 0.74629(17) 0.1346(4) 0.0493(10) Uani 1 1 d . . .
H119 H 0.2080 0.7464 0.1001 0.059 Uiso 1 1 calc R . .
C120 C 0.3854(8) 0.7947(2) 0.2233(6) 0.0802(15) Uani 1 1 d . . .
H12A H 0.4402 0.8250 0.1780 0.096 Uiso 1 1 calc R . .
H12B H 0.2771 0.8105 0.2513 0.096 Uiso 1 1 calc R . .
C121 C 0.5037(6) 0.77995(18) 0.3297(5) 0.0662(13) Uani 1 1 d . . .
H12C H 0.4441 0.7872 0.4038 0.079 Uiso 1 1 calc R . .
H12D H 0.6067 0.8054 0.3334 0.079 Uiso 1 1 calc R . .
C122 C 0.5682(5) 0.71978(16) 0.3343(4) 0.0448(9) Uani 1 1 d . . .
H122 H 0.5851 0.7033 0.4189 0.054 Uiso 1 1 calc R . .
C123 C 0.6826(4) 0.69829(15) 0.2552(4) 0.0400(8) Uani 1 1 d . . .
H123 H 0.7664 0.6692 0.2936 0.048 Uiso 1 1 calc R . .
C124 C 0.7551(6) 0.7339(2) 0.1589(5) 0.0636(13) Uani 1 1 d . . .
H12E H 0.7943 0.7706 0.1962 0.076 Uiso 1 1 calc R . .
H12F H 0.8596 0.7147 0.1329 0.076 Uiso 1 1 calc R . .
C125 C 0.6306(7) 0.7450(3) 0.0494(5) 0.0795(16) Uani 1 1 d . . .
H12G H 0.6768 0.7275 -0.0226 0.095 Uiso 1 1 calc R . .
H12H H 0.6251 0.7864 0.0351 0.095 Uiso 1 1 calc R . .
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 0.02424(11) 0.02218(12) 0.02574(11) -0.00166(9) -0.00102(8) -0.00097(9)
C1 0.0299(16) 0.0230(16) 0.0300(16) -0.0013(13) -0.0007(12) -0.0063(13)
C2 0.0334(17) 0.0213(17) 0.044(2) -0.0074(15) 0.0017(15) 0.0004(14)
C3 0.0364(19) 0.0221(18) 0.054(2) 0.0028(17) -0.0045(17) -0.0066(15)
C4 0.048(2) 0.043(2) 0.0303(17) 0.0106(15) -0.0049(15) -0.0197(17)
C5 0.0315(17) 0.0372(19) 0.0387(19) -0.0028(15) 0.0054(15) -0.0128(14)
C6 0.0332(17) 0.0250(17) 0.0379(19) -0.0034(15) -0.0054(14) -0.0048(14)
C7 0.0290(16) 0.0260(17) 0.0356(18) -0.0025(14) -0.0013(13) -0.0034(13)
C8 0.0377(18) 0.047(2) 0.043(2) -0.0067(16) 0.0059(16) -0.0112(16)
C9 0.0320(16) 0.0261(17) 0.0406(18) -0.0046(14) -0.0056(14) -0.0049(14)
C10 0.0273(17) 0.040(2) 0.060(2) -0.0038(17) -0.0035(16) 0.0016(14)
C11 0.040(2) 0.048(2) 0.072(3) 0.013(2) -0.0240(19) -0.0056(17)
C12 0.0420(19) 0.0280(18) 0.046(2) 0.0068(15) -0.0166(16) -0.0127(14)
C13 0.068(3) 0.043(2) 0.043(2) 0.0097(18) -0.022(2) -0.028(2)
C14 0.087(3) 0.054(3) 0.028(2) 0.0003(18) -0.001(2) -0.035(3)
C15 0.068(3) 0.039(2) 0.046(2) -0.0013(18) 0.019(2) -0.0098(19)
C16 0.046(2) 0.0318(19) 0.038(2) 0.0040(15) 0.0006(16) -0.0013(15)
C17 0.0354(17) 0.0225(16) 0.0352(17) -0.0019(14) -0.0073(13) -0.0057(13)
C18 0.0349(18) 0.039(2) 0.0354(17) -0.0091(15) -0.0088(14) -0.0046(14)
C19 0.0254(15) 0.0308(17) 0.051(2) -0.0039(15) -0.0065(14) -0.0053(13)
C20 0.039(2) 0.049(2) 0.070(3) -0.006(2) 0.0156(19) -0.0065(18)
C21 0.074(3) 0.066(3) 0.055(3) 0.014(2) 0.017(2) -0.022(2)
C22 0.057(2) 0.0340(19) 0.0392(19) 0.0072(16) -0.0075(17) -0.0076(17)
C23 0.043(2) 0.0244(18) 0.063(3) 0.0061(17) -0.0160(19) 0.0009(16)
C24 0.064(3) 0.028(2) 0.098(4) -0.013(2) -0.007(2) 0.0072(18)
C25 0.044(2) 0.045(2) 0.062(2) -0.0255(19) 0.0039(18) -0.0065(17)
Rh2 0.02391(11) 0.02196(11) 0.02705(11) -0.00205(9) -0.00082(8) -0.00212(9)
C101 0.0269(16) 0.0285(17) 0.0310(17) -0.0040(13) 0.0001(13) -0.0099(13)
C102 0.0364(18) 0.0202(17) 0.0317(17) -0.0051(13) 0.0034(14) -0.0041(14)
C103 0.0389(19) 0.032(2) 0.0356(19) 0.0096(16) -0.0074(15) -0.0024(15)
C104 0.052(2) 0.0371(19) 0.0266(16) -0.0010(14) 0.0040(15) -0.0186(16)
C105 0.0321(17) 0.042(2) 0.0321(18) -0.0093(15) 0.0082(15) -0.0112(15)
C106 0.0345(18) 0.0332(19) 0.0304(18) -0.0046(14) -0.0026(14) -0.0049(14)
C107 0.0349(19) 0.046(2) 0.0327(18) 0.0010(17) -0.0022(15) -0.0110(16)
C108 0.050(2) 0.052(2) 0.052(2) 0.0082(19) -0.0043(19) -0.0190(19)
C109 0.0320(18) 0.041(2) 0.0328(19) -0.0010(15) -0.0054(14) -0.0114(14)
C110 0.036(2) 0.058(3) 0.045(2) 0.0008(19) 0.0024(16) -0.0081(18)
C111 0.0343(19) 0.054(2) 0.056(2) 0.0122(19) -0.0074(16) -0.0070(17)
C112 0.0431(19) 0.0324(19) 0.0364(18) 0.0014(14) -0.0125(15) -0.0106(15)
C113 0.070(3) 0.039(2) 0.036(2) 0.0088(16) -0.0198(18) -0.0127(19)
C114 0.092(3) 0.033(2) 0.0301(19) 0.0021(16) 0.000(2) -0.008(2)
C115 0.073(3) 0.0294(19) 0.046(2) -0.0039(16) 0.0173(19) -0.0024(18)
C116 0.047(2) 0.0273(18) 0.0364(18) 0.0012(14) -0.0028(15) -0.0032(15)
C117 0.0365(17) 0.0244(16) 0.0326(18) 0.0023(13) -0.0042(14) -0.0092(13)
C118 0.059(2) 0.042(2) 0.041(2) 0.0119(17) -0.0026(18) -0.0141(18)
C119 0.042(2) 0.034(2) 0.070(3) 0.0119(19) -0.0045(19) 0.0062(16)
C120 0.104(4) 0.027(2) 0.108(4) -0.009(2) 0.007(3) 0.019(2)
C121 0.063(3) 0.040(2) 0.096(4) -0.027(2) 0.008(3) -0.003(2)
C122 0.048(2) 0.038(2) 0.044(2) -0.0094(17) -0.0096(18) -0.0191(17)
C123 0.0271(17) 0.0304(18) 0.060(2) 0.0003(16) -0.0081(15) -0.0051(13)
C124 0.035(2) 0.061(3) 0.096(4) 0.010(3) 0.012(2) -0.0093(19)
C125 0.076(3) 0.089(4) 0.075(3) 0.028(3) 0.018(3) -0.026(3)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C23 2.099(4) . ?
Rh1 C22 2.108(4) . ?
Rh1 C18 2.118(3) . ?
Rh1 C19 2.129(3) . ?
Rh1 C1 2.231(3) . ?
Rh1 C4 2.258(3) . ?
Rh1 C3 2.260(4) . ?
Rh1 C5 2.261(3) . ?
Rh1 C2 2.279(4) . ?
C1 C5 1.423(5) . ?
C1 C2 1.437(5) . ?
C1 C6 1.488(5) . ?
C2 C3 1.402(5) . ?
C3 C4 1.417(6) . ?
C4 C5 1.402(5) . ?
C6 C7 1.541(4) . ?
C7 C9 1.496(5) . ?
C7 C8 1.534(5) . ?
C9 C10 1.342(5) . ?
C9 C17 1.456(5) . ?
C10 C11 1.501(6) . ?
C11 C12 1.490(6) . ?
C12 C13 1.368(6) . ?
C12 C17 1.405(5) . ?
C13 C14 1.386(7) . ?
C14 C15 1.383(7) . ?
C15 C16 1.386(6) . ?
C16 C17 1.410(5) . ?
C18 C19 1.403(5) . ?
C18 C25 1.515(5) . ?
C19 C20 1.508(5) . ?
C20 C21 1.490(6) . ?
C21 C22 1.514(6) . ?
C22 C23 1.392(6) . ?
C23 C24 1.540(6) . ?
C24 C25 1.484(6) . ?
Rh2 C118 2.103(4) . ?
Rh2 C119 2.107(4) . ?
Rh2 C122 2.112(3) . ?
Rh2 C123 2.115(3) . ?
Rh2 C101 2.230(3) . ?
Rh2 C104 2.265(3) . ?
Rh2 C105 2.267(3) . ?
Rh2 C103 2.270(4) . ?
Rh2 C102 2.273(3) . ?
C101 C102 1.421(5) . ?
C101 C105 1.442(5) . ?
C101 C106 1.502(5) . ?
C102 C103 1.402(5) . ?
C103 C104 1.433(6) . ?
C104 C105 1.394(5) . ?
C106 C107 1.563(5) . ?
C107 C108 1.503(6) . ?
C107 C109 1.513(5) . ?
C109 C110 1.341(5) . ?
C109 C117 1.466(5) . ?
C110 C111 1.505(5) . ?
C111 C112 1.491(6) . ?
C112 C113 1.373(5) . ?
C112 C117 1.404(5) . ?
C113 C114 1.378(7) . ?
C114 C115 1.387(6) . ?
C115 C116 1.400(5) . ?
C116 C117 1.380(5) . ?
C118 C119 1.391(6) . ?
C118 C125 1.508(6) . ?
C119 C120 1.523(7) . ?
C120 C121 1.437(7) . ?
C121 C122 1.504(6) . ?
C122 C123 1.395(6) . ?
C123 C124 1.503(6) . ?
C124 C125 1.471(7) . ?
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
C23 Rh1 C22 38.63(16) . . ?
C23 Rh1 C18 81.51(15) . . ?
C22 Rh1 C18 96.22(14) . . ?
C23 Rh1 C19 91.03(14) . . ?
C22 Rh1 C19 80.74(15) . . ?
C18 Rh1 C19 38.58(14) . . ?
C23 Rh1 C1 103.13(14) . . ?
C22 Rh1 C1 101.99(13) . . ?
C18 Rh1 C1 155.91(13) . . ?
C19 Rh1 C1 160.56(12) . . ?
C23 Rh1 C4 138.54(16) . . ?
C22 Rh1 C4 163.31(13) . . ?
C18 Rh1 C4 99.30(14) . . ?
C19 Rh1 C4 115.43(13) . . ?
C1 Rh1 C4 61.42(12) . . ?
C23 Rh1 C3 164.69(13) . . ?
C22 Rh1 C3 139.31(15) . . ?
C18 Rh1 C3 112.51(14) . . ?
C19 Rh1 C3 103.77(13) . . ?
C1 Rh1 C3 61.57(13) . . ?
C4 Rh1 C3 36.56(14) . . ?
C23 Rh1 C5 107.78(15) . . ?
C22 Rh1 C5 128.90(14) . . ?
C18 Rh1 C5 119.01(14) . . ?
C19 Rh1 C5 149.30(13) . . ?
C1 Rh1 C5 36.93(12) . . ?
C4 Rh1 C5 36.14(13) . . ?
C3 Rh1 C5 60.71(14) . . ?
C23 Rh1 C2 130.88(13) . . ?
C22 Rh1 C2 107.99(14) . . ?
C18 Rh1 C2 147.39(14) . . ?
C19 Rh1 C2 123.56(13) . . ?
C1 Rh1 C2 37.13(13) . . ?
C4 Rh1 C2 60.45(14) . . ?
C3 Rh1 C2 36.00(13) . . ?
C5 Rh1 C2 60.72(14) . . ?
C5 C1 C2 106.7(3) . . ?
C5 C1 C6 126.9(3) . . ?
C2 C1 C6 125.7(3) . . ?
C5 C1 Rh1 72.66(18) . . ?
C2 C1 Rh1 73.22(19) . . ?
C6 C1 Rh1 127.0(2) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 Rh1 71.3(2) . . ?
C1 C2 Rh1 69.65(18) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 Rh1 72.7(2) . . ?
C4 C3 Rh1 71.7(2) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 Rh1 72.0(2) . . ?
C3 C4 Rh1 71.8(2) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 Rh1 71.83(19) . . ?
C1 C5 Rh1 70.41(18) . . ?
C1 C6 C7 112.8(3) . . ?
C9 C7 C8 113.1(3) . . ?
C9 C7 C6 111.0(3) . . ?
C8 C7 C6 111.2(3) . . ?
C10 C9 C17 108.0(3) . . ?
C10 C9 C7 128.7(3) . . ?
C17 C9 C7 123.3(3) . . ?
C9 C10 C11 111.7(3) . . ?
C12 C11 C10 102.6(3) . . ?
C13 C12 C17 120.1(4) . . ?
C13 C12 C11 131.5(4) . . ?
C17 C12 C11 108.4(3) . . ?
C12 C13 C14 120.3(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 121.0(4) . . ?
C15 C16 C17 118.5(4) . . ?
C12 C17 C16 119.9(3) . . ?
C12 C17 C9 109.2(3) . . ?
C16 C17 C9 130.9(3) . . ?
C19 C18 C25 123.8(4) . . ?
C19 C18 Rh1 71.12(18) . . ?
C25 C18 Rh1 112.3(2) . . ?
C18 C19 C20 122.2(3) . . ?
C18 C19 Rh1 70.31(18) . . ?
C20 C19 Rh1 114.1(2) . . ?
C21 C20 C19 113.2(3) . . ?
C20 C21 C22 113.4(3) . . ?
C23 C22 C21 125.2(4) . . ?
C23 C22 Rh1 70.3(2) . . ?
C21 C22 Rh1 112.5(3) . . ?
C22 C23 C24 121.5(4) . . ?
C22 C23 Rh1 71.0(2) . . ?
C24 C23 Rh1 113.7(3) . . ?
C25 C24 C23 113.5(4) . . ?
C24 C25 C18 113.5(3) . . ?
C118 Rh2 C119 38.59(17) . . ?
C118 Rh2 C122 94.08(16) . . ?
C119 Rh2 C122 81.05(16) . . ?
C118 Rh2 C123 80.94(15) . . ?
C119 Rh2 C123 92.97(15) . . ?
C122 Rh2 C123 38.53(16) . . ?
C118 Rh2 C101 102.12(14) . . ?
C119 Rh2 C101 102.78(15) . . ?
C122 Rh2 C101 158.35(14) . . ?
C123 Rh2 C101 158.28(13) . . ?
C118 Rh2 C104 163.08(13) . . ?
C119 Rh2 C104 136.33(16) . . ?
C122 Rh2 C104 100.90(14) . . ?
C123 Rh2 C104 115.76(14) . . ?
C101 Rh2 C104 61.46(12) . . ?
C118 Rh2 C105 128.23(14) . . ?
C119 Rh2 C105 106.19(15) . . ?
C122 Rh2 C105 120.96(14) . . ?
C123 Rh2 C105 149.91(14) . . ?
C101 Rh2 C105 37.40(12) . . ?
C104 Rh2 C105 35.84(13) . . ?
C118 Rh2 C103 141.00(16) . . ?
C119 Rh2 C103 163.89(14) . . ?
C122 Rh2 C103 113.19(14) . . ?
C123 Rh2 C103 102.90(14) . . ?
C101 Rh2 C103 61.18(13) . . ?
C104 Rh2 C103 36.84(14) . . ?
C105 Rh2 C103 60.62(14) . . ?
C118 Rh2 C102 109.22(14) . . ?
C119 Rh2 C102 131.17(14) . . ?
C122 Rh2 C102 147.47(14) . . ?
C123 Rh2 C102 121.75(13) . . ?
C101 Rh2 C102 36.76(12) . . ?
C104 Rh2 C102 60.73(13) . . ?
C105 Rh2 C102 60.92(13) . . ?
C103 Rh2 C102 35.94(13) . . ?
C102 C101 C105 107.0(3) . . ?
C102 C101 C106 126.3(3) . . ?
C105 C101 C106 126.1(3) . . ?
C102 C101 Rh2 73.27(18) . . ?
C105 C101 Rh2 72.68(18) . . ?
C106 C101 Rh2 126.0(2) . . ?
C103 C102 C101 108.5(3) . . ?
C103 C102 Rh2 71.90(19) . . ?
C101 C102 Rh2 69.98(18) . . ?
C102 C103 C104 108.1(3) . . ?
C102 C103 Rh2 72.16(18) . . ?
C104 C103 Rh2 71.4(2) . . ?
C105 C104 C103 108.1(3) . . ?
C105 C104 Rh2 72.2(2) . . ?
C103 C104 Rh2 71.77(19) . . ?
C104 C105 C101 108.1(3) . . ?
C104 C105 Rh2 72.00(19) . . ?
C101 C105 Rh2 69.92(18) . . ?
C101 C106 C107 111.7(3) . . ?
C108 C107 C109 113.6(3) . . ?
C108 C107 C106 114.6(3) . . ?
C109 C107 C106 107.4(3) . . ?
C110 C109 C117 108.1(3) . . ?
C110 C109 C107 127.7(3) . . ?
C117 C109 C107 124.2(3) . . ?
C109 C110 C111 111.8(3) . . ?
C112 C111 C110 102.5(3) . . ?
C113 C112 C117 120.5(4) . . ?
C113 C112 C111 130.7(3) . . ?
C117 C112 C111 108.8(3) . . ?
C112 C113 C114 118.9(4) . . ?
C113 C114 C115 121.5(4) . . ?
C114 C115 C116 119.8(4) . . ?
C117 C116 C115 118.8(3) . . ?
C116 C117 C112 120.5(3) . . ?
C116 C117 C109 130.6(3) . . ?
C112 C117 C109 108.9(3) . . ?
C119 C118 C125 123.1(4) . . ?
C119 C118 Rh2 70.8(2) . . ?
C125 C118 Rh2 113.5(3) . . ?
C118 C119 C120 123.5(4) . . ?
C118 C119 Rh2 70.6(2) . . ?
C120 C119 Rh2 112.9(3) . . ?
C121 C120 C119 115.4(4) . . ?
C120 C121 C122 115.6(4) . . ?
C123 C122 C121 123.4(4) . . ?
C123 C122 Rh2 70.9(2) . . ?
C121 C122 Rh2 113.1(3) . . ?
C122 C123 C124 122.6(4) . . ?
C122 C123 Rh2 70.58(19) . . ?
C124 C123 Rh2 114.1(3) . . ?
C125 C124 C123 114.5(4) . . ?
C124 C125 C118 115.2(4) . . ?
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        24.14
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.048


data_10a
_database_code_depnum_ccdc_archive 'CCDC 857070'
#TrackingRef 'RLai_Pub2.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H40 Rh2'
_chemical_formula_sum            'C33 H40 Rh2'
_chemical_formula_weight         642.47
_chemical_absolute_configuration ad
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 0.0000 0.0000 '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'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
_cell_length_a                   8.2848(5)
_cell_length_b                   23.8250(13)
_cell_length_c                   13.0062(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2567.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9055
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      32.13
_exptl_crystal_description       flattened
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_min  0.59167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlis RED (Oxford Diffraction, 2008)
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XCALIBUR, Sapphire I, Oxford Diffraction'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean 8.2632
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23053
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         28.28
_reflns_number_total             6362
_reflns_number_gt                5161
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+14.3517P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_number_reflns         6362
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.64822(6) 0.37054(2) 0.42854(4) 0.01537(12) Uani 1 1 d . . .
Rh2 Rh 0.08187(6) 0.62872(2) 0.35542(4) 0.01623(12) Uani 1 1 d . . .
C1 C 0.4565(8) 0.4938(3) 0.4569(6) 0.0178(14) Uani 1 1 d . . .
H1 H 0.5326 0.5072 0.4025 0.021 Uiso 1 1 calc R . .
C2 C 0.2902(8) 0.5190(3) 0.4346(6) 0.0213(15) Uani 1 1 d . . .
H2A H 0.2301 0.4931 0.3890 0.026 Uiso 1 1 calc R . .
H2B H 0.2295 0.5220 0.4999 0.026 Uiso 1 1 calc R . .
C3 C 0.5193(10) 0.5139(3) 0.5597(7) 0.0297(18) Uani 1 1 d . . .
H3A H 0.4521 0.4986 0.6149 0.045 Uiso 1 1 calc R . .
H3B H 0.5158 0.5550 0.5620 0.045 Uiso 1 1 calc R . .
H3C H 0.6310 0.5012 0.5687 0.045 Uiso 1 1 calc R . .
C11 C 0.7678(10) 0.2990(3) 0.3726(6) 0.0269(17) Uani 1 1 d . . .
H11 H 0.6959 0.2656 0.3642 0.032 Uiso 1 1 calc R . .
C12 C 0.8160(9) 0.3083(3) 0.4728(6) 0.0221(17) Uani 1 1 d . . .
H12 H 0.7727 0.2804 0.5232 0.026 Uiso 1 1 calc R . .
C13 C 0.9786(10) 0.3311(4) 0.5002(7) 0.0283(19) Uani 1 1 d . . .
H13A H 1.0569 0.3203 0.4462 0.034 Uiso 1 1 calc R . .
H13B H 1.0145 0.3140 0.5656 0.034 Uiso 1 1 calc R . .
C14 C 0.9791(10) 0.3955(4) 0.5115(8) 0.030(2) Uani 1 1 d . . .
H14A H 0.9593 0.4054 0.5844 0.036 Uiso 1 1 calc R . .
H14B H 1.0867 0.4102 0.4922 0.036 Uiso 1 1 calc R . .
C15 C 0.8521(10) 0.4229(3) 0.4451(7) 0.0239(17) Uani 1 1 d . . .
H15 H 0.8254 0.4622 0.4659 0.029 Uiso 1 1 calc R . .
C16 C 0.8274(9) 0.4120(3) 0.3408(6) 0.0231(16) Uani 1 1 d . . .
H16 H 0.7874 0.4448 0.3000 0.028 Uiso 1 1 calc R . .
C17 C 0.9363(9) 0.3719(4) 0.2817(6) 0.0317(16) Uani 1 1 d . . .
H17A H 1.0428 0.3696 0.3160 0.038 Uiso 1 1 calc R . .
H17B H 0.9532 0.3862 0.2110 0.038 Uiso 1 1 calc R . .
C18 C 0.8600(13) 0.3139(3) 0.2773(7) 0.036(2) Uani 1 1 d . . .
H18A H 0.7862 0.3121 0.2175 0.043 Uiso 1 1 calc R . .
H18B H 0.9460 0.2856 0.2664 0.043 Uiso 1 1 calc R . .
C21 C -0.0970(9) 0.5896(3) 0.4457(6) 0.0238(17) Uani 1 1 d . . .
H21 H -0.0536 0.5612 0.4951 0.029 Uiso 1 1 calc R . .
C22 C -0.1057(9) 0.5704(3) 0.3439(7) 0.0219(16) Uani 1 1 d . . .
H22 H -0.0684 0.5308 0.3346 0.026 Uiso 1 1 calc R . .
C23 C -0.2341(12) 0.5881(3) 0.2695(7) 0.032(2) Uani 1 1 d . . .
H23A H -0.3385 0.5716 0.2911 0.038 Uiso 1 1 calc R . .
H23B H -0.2077 0.5730 0.2006 0.038 Uiso 1 1 calc R . .
C24 C -0.2523(11) 0.6512(3) 0.2623(7) 0.030(2) Uani 1 1 d . . .
H24A H -0.3377 0.6637 0.3102 0.035 Uiso 1 1 calc R . .
H24B H -0.2857 0.6615 0.1917 0.035 Uiso 1 1 calc R . .
C25 C -0.0964(10) 0.6805(3) 0.2882(6) 0.0225(16) Uani 1 1 d . . .
H25 H -0.0548 0.7053 0.2320 0.027 Uiso 1 1 calc R . .
C26 C -0.0609(9) 0.6998(3) 0.3869(6) 0.0244(17) Uani 1 1 d . . .
H26 H 0.0012 0.7358 0.3879 0.029 Uiso 1 1 calc R . .
C27 C -0.1636(11) 0.6906(4) 0.4809(7) 0.0313(19) Uani 1 1 d . . .
H27A H -0.2611 0.7145 0.4763 0.038 Uiso 1 1 calc R . .
H27B H -0.1023 0.7023 0.5427 0.038 Uiso 1 1 calc R . .
C28 C -0.2143(9) 0.6299(4) 0.4927(6) 0.0322(17) Uani 1 1 d . . .
H28A H -0.2257 0.6211 0.5668 0.039 Uiso 1 1 calc R . .
H28B H -0.3212 0.6246 0.4601 0.039 Uiso 1 1 calc R . .
C31 C 0.4492(8) 0.4308(3) 0.4511(6) 0.0165(15) Uani 1 1 d . . .
C32 C 0.4413(8) 0.3915(3) 0.5315(6) 0.0184(15) Uani 1 1 d . . .
H32 H 0.4489 0.4001 0.6027 0.022 Uiso 1 1 calc R . .
C33 C 0.4206(9) 0.3379(3) 0.4906(6) 0.0182(14) Uani 1 1 d . . .
H33 H 0.4261 0.3037 0.5278 0.022 Uiso 1 1 calc R . .
C34 C 0.3892(9) 0.3434(3) 0.3811(6) 0.0222(17) Uani 1 1 d . . .
C35 C 0.3551(10) 0.3049(3) 0.3022(6) 0.0271(17) Uani 1 1 d . . .
H35 H 0.3433 0.2661 0.3174 0.033 Uiso 1 1 calc R . .
C36 C 0.3394(11) 0.3235(3) 0.2048(7) 0.0309(18) Uani 1 1 d . . .
H36 H 0.3123 0.2976 0.1521 0.037 Uiso 1 1 calc R . .
C37 C 0.3623(10) 0.3804(4) 0.1792(6) 0.0302(18) Uani 1 1 d . . .
H37 H 0.3537 0.3920 0.1095 0.036 Uiso 1 1 calc R . .
C38 C 0.3966(9) 0.4193(3) 0.2535(6) 0.0228(16) Uani 1 1 d . . .
H38 H 0.4123 0.4576 0.2359 0.027 Uiso 1 1 calc R . .
C39 C 0.4084(9) 0.4013(3) 0.3578(6) 0.0184(14) Uani 1 1 d . . .
C41 C 0.2963(8) 0.5759(3) 0.3848(6) 0.0180(15) Uani 1 1 d . . .
C42 C 0.2867(9) 0.5845(4) 0.2753(6) 0.0243(17) Uani 1 1 d . . .
H42 H 0.2719 0.5560 0.2251 0.029 Uiso 1 1 calc R . .
C43 C 0.3024(9) 0.6411(3) 0.2559(6) 0.027(2) Uani 1 1 d . . .
H43 H 0.2995 0.6581 0.1900 0.033 Uiso 1 1 calc R . .
C44 C 0.3236(9) 0.6695(3) 0.3503(7) 0.0244(16) Uani 1 1 d . . .
H44 H 0.3334 0.7089 0.3592 0.029 Uiso 1 1 calc R . .
C45 C 0.3276(7) 0.6280(4) 0.4304(6) 0.0224(13) Uani 1 1 d . . .
H45 H 0.3478 0.6347 0.5012 0.027 Uiso 1 1 calc R . .
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 0.0129(2) 0.0143(2) 0.0189(2) 0.0014(2) 0.0001(2) 0.0013(2)
Rh2 0.0132(2) 0.0167(2) 0.0189(2) 0.0018(3) 0.0013(2) 0.0008(2)
C1 0.013(3) 0.018(3) 0.022(4) 0.002(3) -0.002(3) 0.003(2)
C2 0.015(3) 0.019(3) 0.030(4) 0.000(3) 0.000(3) 0.003(3)
C3 0.029(4) 0.024(4) 0.036(5) -0.004(3) -0.006(4) 0.002(3)
C11 0.030(4) 0.018(4) 0.033(5) -0.001(3) 0.001(4) 0.003(3)
C12 0.012(4) 0.024(4) 0.031(4) 0.009(3) -0.001(3) 0.010(3)
C13 0.023(4) 0.039(5) 0.024(4) 0.004(4) 0.000(3) 0.011(3)
C14 0.016(4) 0.038(5) 0.036(5) 0.002(4) -0.005(4) -0.007(3)
C15 0.020(4) 0.014(3) 0.037(5) 0.001(3) 0.006(4) -0.002(3)
C16 0.020(4) 0.022(4) 0.027(4) 0.009(3) 0.006(3) -0.003(3)
C17 0.025(4) 0.051(5) 0.019(3) 0.006(4) 0.009(3) 0.003(5)
C18 0.049(6) 0.036(5) 0.023(4) -0.004(3) 0.006(4) 0.007(4)
C21 0.018(4) 0.021(3) 0.033(4) 0.011(3) 0.007(3) -0.005(3)
C22 0.019(4) 0.018(3) 0.030(4) 0.004(3) 0.004(3) -0.003(3)
C23 0.034(5) 0.034(5) 0.028(5) 0.005(4) -0.001(4) -0.009(4)
C24 0.019(4) 0.035(4) 0.034(5) 0.010(4) -0.010(4) -0.001(3)
C25 0.017(4) 0.024(4) 0.026(4) 0.002(3) -0.002(3) 0.003(3)
C26 0.018(4) 0.023(4) 0.032(4) 0.003(3) 0.003(3) 0.006(3)
C27 0.023(4) 0.042(5) 0.029(4) -0.006(4) 0.006(4) 0.009(4)
C28 0.035(4) 0.045(4) 0.017(3) 0.007(4) 0.012(3) 0.005(5)
C31 0.005(3) 0.025(4) 0.020(4) 0.000(3) -0.002(3) 0.000(2)
C32 0.013(3) 0.027(4) 0.015(3) 0.000(3) 0.002(3) 0.004(3)
C33 0.013(3) 0.021(4) 0.020(4) 0.002(3) -0.001(3) -0.002(3)
C34 0.007(4) 0.027(4) 0.032(5) -0.003(3) 0.001(3) 0.003(3)
C35 0.022(4) 0.027(4) 0.032(4) -0.007(3) 0.002(4) -0.001(3)
C36 0.028(4) 0.038(5) 0.027(4) -0.010(4) -0.004(4) -0.004(4)
C37 0.031(4) 0.044(5) 0.016(3) 0.000(3) -0.003(3) -0.002(4)
C38 0.021(4) 0.030(4) 0.017(4) 0.004(3) 0.000(3) 0.001(3)
C39 0.014(3) 0.020(3) 0.021(3) 0.000(3) 0.000(3) 0.002(3)
C41 0.007(3) 0.026(4) 0.021(4) 0.000(3) 0.001(3) 0.005(3)
C42 0.011(4) 0.044(5) 0.018(4) -0.005(3) 0.003(3) 0.002(3)
C43 0.021(4) 0.041(5) 0.021(4) 0.011(3) 0.003(3) 0.006(3)
C44 0.014(4) 0.025(4) 0.035(4) 0.006(4) 0.004(4) -0.004(3)
C45 0.013(3) 0.025(3) 0.029(3) 0.000(4) -0.005(3) 0.002(3)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C11 2.101(7) . ?
Rh1 C15 2.111(8) . ?
Rh1 C12 2.112(7) . ?
Rh1 C16 2.117(7) . ?
Rh1 C33 2.193(8) . ?
Rh1 C31 2.207(7) . ?
Rh1 C32 2.232(7) . ?
Rh1 C39 2.309(8) . ?
Rh1 C34 2.325(7) . ?
Rh2 C22 2.090(7) . ?
Rh2 C26 2.105(7) . ?
Rh2 C21 2.108(7) . ?
Rh2 C25 2.114(8) . ?
Rh2 C41 2.210(7) . ?
Rh2 C44 2.226(7) . ?
Rh2 C42 2.252(8) . ?
Rh2 C43 2.258(8) . ?
Rh2 C45 2.257(6) . ?
C1 C31 1.504(10) . ?
C1 C3 1.512(11) . ?
C1 C2 1.531(9) . ?
C2 C41 1.504(10) . ?
C11 C12 1.380(11) . ?
C11 C18 1.499(12) . ?
C12 C13 1.496(11) . ?
C13 C14 1.542(12) . ?
C14 C15 1.510(12) . ?
C15 C16 1.396(12) . ?
C16 C17 1.523(11) . ?
C17 C18 1.522(13) . ?
C21 C22 1.402(12) . ?
C21 C28 1.496(11) . ?
C22 C23 1.498(12) . ?
C23 C24 1.514(12) . ?
C24 C25 1.507(11) . ?
C25 C26 1.395(11) . ?
C26 C27 1.506(11) . ?
C27 C28 1.516(13) . ?
C31 C32 1.406(10) . ?
C31 C39 1.442(10) . ?
C32 C33 1.395(10) . ?
C33 C34 1.454(11) . ?
C34 C35 1.405(11) . ?
C34 C39 1.421(9) . ?
C35 C36 1.348(12) . ?
C36 C37 1.410(12) . ?
C37 C38 1.368(11) . ?
C38 C39 1.426(11) . ?
C41 C45 1.400(11) . ?
C41 C42 1.441(11) . ?
C42 C43 1.376(12) . ?
C43 C44 1.413(12) . ?
C44 C45 1.435(11) . ?
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
C11 Rh1 C15 97.9(3) . . ?
C11 Rh1 C12 38.2(3) . . ?
C15 Rh1 C12 82.0(3) . . ?
C11 Rh1 C16 82.0(3) . . ?
C15 Rh1 C16 38.6(3) . . ?
C12 Rh1 C16 90.8(3) . . ?
C11 Rh1 C33 104.2(3) . . ?
C15 Rh1 C33 149.3(3) . . ?
C12 Rh1 C33 102.5(3) . . ?
C16 Rh1 C33 165.1(3) . . ?
C11 Rh1 C31 157.9(3) . . ?
C15 Rh1 C31 101.5(3) . . ?
C12 Rh1 C31 155.9(3) . . ?
C16 Rh1 C31 106.9(3) . . ?
C33 Rh1 C31 62.6(3) . . ?
C11 Rh1 C32 138.7(3) . . ?
C15 Rh1 C32 114.9(3) . . ?
C12 Rh1 C32 119.9(3) . . ?
C16 Rh1 C32 139.2(3) . . ?
C33 Rh1 C32 36.7(3) . . ?
C31 Rh1 C32 36.9(3) . . ?
C11 Rh1 C39 121.7(3) . . ?
C15 Rh1 C39 122.8(3) . . ?
C12 Rh1 C39 153.9(3) . . ?
C16 Rh1 C39 103.9(3) . . ?
C33 Rh1 C39 61.3(3) . . ?
C31 Rh1 C39 37.2(3) . . ?
C32 Rh1 C39 60.5(3) . . ?
C11 Rh1 C34 96.8(3) . . ?
C15 Rh1 C34 158.4(3) . . ?
C12 Rh1 C34 119.0(3) . . ?
C16 Rh1 C34 129.3(3) . . ?
C33 Rh1 C34 37.4(3) . . ?
C31 Rh1 C34 61.7(3) . . ?
C32 Rh1 C34 60.8(3) . . ?
C39 Rh1 C34 35.7(2) . . ?
C22 Rh2 C26 97.5(3) . . ?
C22 Rh2 C21 39.0(3) . . ?
C26 Rh2 C21 81.5(3) . . ?
C22 Rh2 C25 80.7(3) . . ?
C26 Rh2 C25 38.6(3) . . ?
C21 Rh2 C25 89.9(3) . . ?
C22 Rh2 C41 103.4(3) . . ?
C26 Rh2 C41 151.1(3) . . ?
C21 Rh2 C41 102.5(3) . . ?
C25 Rh2 C41 164.9(3) . . ?
C22 Rh2 C44 163.1(3) . . ?
C26 Rh2 C44 99.2(3) . . ?
C21 Rh2 C44 147.3(3) . . ?
C25 Rh2 C44 111.2(3) . . ?
C41 Rh2 C44 62.0(3) . . ?
C22 Rh2 C42 102.5(3) . . ?
C26 Rh2 C42 152.8(3) . . ?
C21 Rh2 C42 125.5(3) . . ?
C25 Rh2 C42 127.4(3) . . ?
C41 Rh2 C42 37.7(3) . . ?
C44 Rh2 C42 60.8(3) . . ?
C22 Rh2 C43 130.3(3) . . ?
C26 Rh2 C43 117.5(3) . . ?
C21 Rh2 C43 161.0(3) . . ?
C25 Rh2 C43 104.6(3) . . ?
C41 Rh2 C43 61.5(3) . . ?
C44 Rh2 C43 36.7(3) . . ?
C42 Rh2 C43 35.5(3) . . ?
C22 Rh2 C45 134.2(3) . . ?
C26 Rh2 C45 115.4(3) . . ?
C21 Rh2 C45 113.0(3) . . ?
C25 Rh2 C45 144.4(3) . . ?
C41 Rh2 C45 36.5(3) . . ?
C44 Rh2 C45 37.3(3) . . ?
C42 Rh2 C45 61.1(3) . . ?
C43 Rh2 C45 61.2(3) . . ?
C31 C1 C3 112.0(6) . . ?
C31 C1 C2 110.2(5) . . ?
C3 C1 C2 110.7(6) . . ?
C41 C2 C1 113.9(6) . . ?
C12 C11 C18 126.6(8) . . ?
C12 C11 Rh1 71.3(4) . . ?
C18 C11 Rh1 109.6(5) . . ?
C11 C12 C13 122.9(7) . . ?
C11 C12 Rh1 70.4(4) . . ?
C13 C12 Rh1 113.7(5) . . ?
C12 C13 C14 112.8(7) . . ?
C15 C14 C13 111.9(7) . . ?
C16 C15 C14 125.3(7) . . ?
C16 C15 Rh1 71.0(4) . . ?
C14 C15 Rh1 111.1(5) . . ?
C15 C16 C17 121.3(7) . . ?
C15 C16 Rh1 70.5(4) . . ?
C17 C16 Rh1 113.3(5) . . ?
C16 C17 C18 110.1(6) . . ?
C11 C18 C17 113.3(6) . . ?
C22 C21 C28 124.1(7) . . ?
C22 C21 Rh2 69.8(4) . . ?
C28 C21 Rh2 113.7(5) . . ?
C21 C22 C23 123.7(7) . . ?
C21 C22 Rh2 71.2(4) . . ?
C23 C22 Rh2 112.8(5) . . ?
C22 C23 C24 112.9(7) . . ?
C23 C24 C25 111.2(8) . . ?
C26 C25 C24 122.6(8) . . ?
C26 C25 Rh2 70.3(5) . . ?
C24 C25 Rh2 114.8(5) . . ?
C25 C26 C27 125.5(8) . . ?
C25 C26 Rh2 71.1(4) . . ?
C27 C26 Rh2 111.0(5) . . ?
C26 C27 C28 112.2(6) . . ?
C21 C28 C27 113.0(7) . . ?
C32 C31 C39 106.9(6) . . ?
C32 C31 C1 129.0(7) . . ?
C39 C31 C1 122.6(6) . . ?
C32 C31 Rh1 72.5(4) . . ?
C39 C31 Rh1 75.3(4) . . ?
C1 C31 Rh1 128.8(4) . . ?
C33 C32 C31 109.4(6) . . ?
C33 C32 Rh1 70.1(4) . . ?
C31 C32 Rh1 70.5(4) . . ?
C32 C33 C34 108.3(7) . . ?
C32 C33 Rh1 73.2(4) . . ?
C34 C33 Rh1 76.2(4) . . ?
C35 C34 C39 120.1(8) . . ?
C35 C34 C33 133.7(8) . . ?
C39 C34 C33 106.0(7) . . ?
C35 C34 Rh1 124.1(5) . . ?
C39 C34 Rh1 71.6(5) . . ?
C33 C34 Rh1 66.4(4) . . ?
C36 C35 C34 119.3(8) . . ?
C35 C36 C37 121.7(7) . . ?
C38 C37 C36 120.8(7) . . ?
C37 C38 C39 118.8(7) . . ?
C34 C39 C38 119.1(7) . . ?
C34 C39 C31 108.7(7) . . ?
C38 C39 C31 132.0(7) . . ?
C34 C39 Rh1 72.7(5) . . ?
C38 C39 Rh1 122.2(5) . . ?
C31 C39 Rh1 67.6(4) . . ?
C45 C41 C42 107.6(7) . . ?
C45 C41 C2 128.6(7) . . ?
C42 C41 C2 123.5(7) . . ?
C45 C41 Rh2 73.6(4) . . ?
C42 C41 Rh2 72.7(4) . . ?
C2 C41 Rh2 124.1(5) . . ?
C43 C42 C41 108.4(7) . . ?
C43 C42 Rh2 72.5(5) . . ?
C41 C42 Rh2 69.6(4) . . ?
C42 C43 C44 108.7(7) . . ?
C42 C43 Rh2 72.0(5) . . ?
C44 C43 Rh2 70.4(4) . . ?
C43 C44 C45 107.7(7) . . ?
C43 C44 Rh2 72.9(4) . . ?
C45 C44 Rh2 72.5(4) . . ?
C41 C45 C44 107.4(7) . . ?
C41 C45 Rh2 69.9(4) . . ?
C44 C45 Rh2 70.2(4) . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.159
#====END