# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_codRhL
_database_code_depnum_ccdc_archive 'CCDC 1519919'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_audit_creation_date             2016-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H36 O P Rh'
_chemical_formula_sum            'C31 H36 O P Rh'
_chemical_formula_weight         558.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 Rh1 O1 P1'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7178(2)
_cell_length_b                   11.5025(2)
_cell_length_c                   12.6599(3)
_cell_angle_alpha                102.7983(18)
_cell_angle_beta                 102.8779(19)
_cell_angle_gamma                93.4883(18)
_cell_volume                     1336.16(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17770
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.6560
_cell_measurement_theta_min      3.6470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.2734
_exptl_crystal_size_mid          0.2443
_exptl_crystal_size_min          0.1046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.061
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955   37.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -92.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -37.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   23.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00    2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518 -179.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega  -92.00    7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -37.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  7 omega  -88.00    2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   23.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000  150.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega  -88.00    2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega  -95.00  -34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955 -179.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -99.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -99.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
 13 omega   34.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  179.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 14 omega  -25.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -99.0000  -30.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0415703000
_diffrn_orient_matrix_UB_12      0.0249295000
_diffrn_orient_matrix_UB_13      -0.0411359000
_diffrn_orient_matrix_UB_21      -0.0626609000
_diffrn_orient_matrix_UB_22      -0.0296788000
_diffrn_orient_matrix_UB_23      0.0064358000
_diffrn_orient_matrix_UB_31      -0.0052854000
_diffrn_orient_matrix_UB_32      0.0505072000
_diffrn_orient_matrix_UB_33      0.0421225000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5687
_reflns_number_total             6119
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+0.5075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C31-C30 \\sim C29A-C28
 with sigma of 0.02
 C31-C30A \\sim C29-C28
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C25-C24 \\sim C27-C26A
 with sigma of 0.02
 C25A-C24 \\sim C27-C26
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C25, C25A, C26, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C30A, C29, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(1)
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(2)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C28(H28), C31(H31)
5.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B), C30(H30A,H30B), C29A(H29C,
 H29D), C30A(H30C,H30D), C26A(H26C,H26D), C25A(H25C,H25D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.74124(17) 0.83567(15) 0.23623(13) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.78942(18) 0.78207(15) 0.32535(14) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.92661(18) 0.81322(16) 0.39435(14) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.9555 0.7759 0.4543 0.031 Uiso 1 1 calc R . . . .
C4 C 1.02025(18) 0.89701(15) 0.37672(15) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.97151(18) 0.95181(15) 0.28890(14) 0.0241(3) Uani 1 1 d . . . . .
H5 H 1.0351 1.0109 0.2770 0.029 Uiso 1 1 calc R . . . .
C6 C 0.83571(17) 0.92502(15) 0.21803(13) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.78889(19) 0.98879(16) 0.12380(15) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.9063(2) 1.08206(18) 0.12034(17) 0.0364(4) Uani 1 1 d . . . . .
H8A H 0.9322 1.1429 0.1914 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.8719 1.1206 0.0593 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.9897 1.0424 0.1081 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.6586(2) 1.05359(18) 0.14021(18) 0.0361(4) Uani 1 1 d . . . . .
H9A H 0.5805 0.9949 0.1391 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.6292 1.0942 0.0799 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.6831 1.1130 0.2121 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.7510(2) 0.89622(19) 0.01077(16) 0.0389(5) Uani 1 1 d . . . . .
H10A H 0.8336 0.8540 0.0010 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.7235 0.9373 -0.0495 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.6716 0.8383 0.0086 0.058 Uiso 1 1 calc GR . . . .
C11 C 1.17057(19) 0.92848(18) 0.44755(17) 0.0343(4) Uani 1 1 d . . . . .
H11A H 1.2294 0.8674 0.4214 0.051 Uiso 1 1 calc GR . . . .
H11B H 1.1710 0.9316 0.5256 0.051 Uiso 1 1 calc GR . . . .
H11C H 1.2090 1.0069 0.4417 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.74000(19) 0.54270(16) 0.35871(15) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.8602(2) 0.51832(18) 0.32002(17) 0.0343(4) Uani 1 1 d . . . . .
H13 H 0.9027 0.5747 0.2887 0.041 Uiso 1 1 calc R . . . .
C14 C 0.9192(3) 0.4125(2) 0.3265(2) 0.0462(5) Uani 1 1 d . . . . .
H14 H 1.0011 0.3963 0.2989 0.055 Uiso 1 1 calc R . . . .
C15 C 0.8591(3) 0.3310(2) 0.37285(19) 0.0495(6) Uani 1 1 d . . . . .
H15 H 0.9000 0.2589 0.3779 0.059 Uiso 1 1 calc R . . . .
C16 C 0.7403(3) 0.3539(2) 0.4117(2) 0.0530(6) Uani 1 1 d . . . . .
H16 H 0.6995 0.2978 0.4442 0.064 Uiso 1 1 calc R . . . .
C17 C 0.6793(3) 0.45804(19) 0.40382(19) 0.0430(5) Uani 1 1 d . . . . .
H17 H 0.5955 0.4721 0.4293 0.052 Uiso 1 1 calc R . . . .
C18 C 0.63422(18) 0.74233(17) 0.48470(14) 0.0265(4) Uani 1 1 d . . . . .
C19 C 0.7188(2) 0.7204(2) 0.58123(16) 0.0386(5) Uani 1 1 d . . . . .
H19 H 0.7861 0.6642 0.5757 0.046 Uiso 1 1 calc R . . . .
C20 C 0.7046(2) 0.7807(2) 0.68547(17) 0.0488(6) Uani 1 1 d . . . . .
H20 H 0.7619 0.7654 0.7511 0.059 Uiso 1 1 calc R . . . .
C21 C 0.6076(2) 0.8629(2) 0.69415(18) 0.0473(6) Uani 1 1 d . . . . .
H21 H 0.5984 0.9039 0.7657 0.057 Uiso 1 1 calc R . . . .
C22 C 0.5241(2) 0.8857(2) 0.59957(18) 0.0415(5) Uani 1 1 d . . . . .
H22 H 0.4579 0.9428 0.6058 0.050 Uiso 1 1 calc R . . . .
C23 C 0.53669(19) 0.82521(18) 0.49503(16) 0.0320(4) Uani 1 1 d . . . . .
H23 H 0.4781 0.8406 0.4299 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3404(2) 0.6563(2) 0.02657(17) 0.0467(6) Uani 1 1 d D . . . .
H24 H 0.3862 0.6806 -0.0298 0.056 Uiso 1 1 calc R . . A .
C25 C 0.2490(10) 0.5266(7) -0.0089(6) 0.0663(19) Uani 0.633(19) 1 d D U P B 1
H25A H 0.1482 0.5374 -0.0112 0.080 Uiso 0.633(19) 1 calc R . P B 1
H25B H 0.2546 0.4857 -0.0851 0.080 Uiso 0.633(19) 1 calc R . P B 1
C26 C 0.2992(19) 0.4465(10) 0.0703(10) 0.065(2) Uani 0.633(19) 1 d D U P B 1
H26A H 0.2162 0.3928 0.0713 0.078 Uiso 0.633(19) 1 calc R . P B 1
H26B H 0.3666 0.3953 0.0401 0.078 Uiso 0.633(19) 1 calc R . P B 1
C27 C 0.3650(2) 0.5077(2) 0.1801(2) 0.0485(6) Uani 1 1 d D . . . .
H27 H 0.4233 0.4565 0.2224 0.058 Uiso 1 1 calc R . . B .
C28 C 0.3097(2) 0.5952(2) 0.24903(18) 0.0488(6) Uani 1 1 d D . . . .
H28 H 0.3301 0.5938 0.3297 0.059 Uiso 1 1 calc R . . C .
C29 C 0.1599(10) 0.6451(11) 0.1993(9) 0.047(2) Uani 0.590(14) 1 d D U P D 1
H29A H 0.0977 0.5794 0.1410 0.057 Uiso 0.590(14) 1 calc R . P D 1
H29B H 0.1109 0.6688 0.2601 0.057 Uiso 0.590(14) 1 calc R . P D 1
C30 C 0.1821(6) 0.7535(7) 0.1490(6) 0.0504(15) Uani 0.590(14) 1 d D U P D 1
H30A H 0.0940 0.7586 0.0940 0.060 Uiso 0.590(14) 1 calc R . P D 1
H30B H 0.2022 0.8284 0.2090 0.060 Uiso 0.590(14) 1 calc R . P D 1
C31 C 0.2964(2) 0.7423(2) 0.0960(2) 0.0491(6) Uani 1 1 d D . . . .
H31 H 0.3284 0.8223 0.0853 0.059 Uiso 1 1 calc R . . D .
O1 O 0.61046(13) 0.80349(12) 0.17034(10) 0.0290(3) Uani 1 1 d . . . . .
P1 P 0.65734(5) 0.67814(4) 0.34507(4) 0.02310(9) Uani 1 1 d . . . . .
Rh1 Rh 0.47546(2) 0.67658(2) 0.19702(2) 0.02290(5) Uani 1 1 d . . . . .
C29A C 0.1841(14) 0.6348(16) 0.2291(12) 0.054(3) Uani 0.410(14) 1 d D U P D 2
H29C H 0.1777 0.6956 0.2962 0.065 Uiso 0.410(14) 1 calc R . P D 2
H29D H 0.1100 0.5671 0.2174 0.065 Uiso 0.410(14) 1 calc R . P D 2
C30A C 0.1517(8) 0.6899(13) 0.1294(8) 0.064(3) Uani 0.410(14) 1 d D U P D 2
H30C H 0.0938 0.7566 0.1455 0.076 Uiso 0.410(14) 1 calc R . P D 2
H30D H 0.0940 0.6287 0.0642 0.076 Uiso 0.410(14) 1 calc R . P D 2
C26A C 0.284(3) 0.4548(14) 0.0466(12) 0.045(3) Uani 0.367(19) 1 d D U P B 2
H26C H 0.3209 0.3784 0.0191 0.054 Uiso 0.367(19) 1 calc R . P B 2
H26D H 0.1816 0.4362 0.0409 0.054 Uiso 0.367(19) 1 calc R . P B 2
C25A C 0.2999(16) 0.5357(9) -0.0299(9) 0.052(3) Uani 0.367(19) 1 d D U P B 2
H25C H 0.3718 0.5077 -0.0711 0.063 Uiso 0.367(19) 1 calc R . P B 2
H25D H 0.2083 0.5291 -0.0853 0.063 Uiso 0.367(19) 1 calc R . P B 2


_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
C1 C2 1.407(2) . ?
C1 C6 1.427(2) . ?
C1 O1 1.335(2) . ?
C2 C3 1.397(2) . ?
C2 P1 1.7964(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(2) . ?
C4 C5 1.404(2) . ?
C4 C11 1.509(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(2) . ?
C6 C7 1.534(2) . ?
C7 C8 1.532(3) . ?
C7 C9 1.538(3) . ?
C7 C10 1.536(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.385(3) . ?
C12 C17 1.396(3) . ?
C12 P1 1.8198(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 C23 1.391(3) . ?
C18 P1 1.8274(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.606(8) . ?
C24 C31 1.330(3) . ?
C24 Rh1 2.2159(19) . ?
C24 C25A 1.399(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.397(12) . ?
C27 H27 1.0000 . ?
C27 C28 1.397(4) . ?
C27 Rh1 2.105(2) . ?
C27 C26A 1.654(14) . ?
C28 H28 1.0000 . ?
C28 C29 1.642(9) . ?
C28 Rh1 2.113(2) . ?
C28 C29A 1.320(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.544(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.419(6) . ?
C31 H31 1.0000 . ?
C31 Rh1 2.198(2) . ?
C31 C30A 1.672(10) . ?
O1 Rh1 2.0369(13) . ?
P1 Rh1 2.2676(4) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.516(11) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C25A 1.508(13) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?

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
C2 C1 C6 118.35(15) . . ?
O1 C1 C2 120.73(15) . . ?
O1 C1 C6 120.91(15) . . ?
C1 C2 P1 114.13(12) . . ?
C3 C2 C1 121.65(16) . . ?
C3 C2 P1 124.15(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.92(16) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 117.43(15) . . ?
C3 C4 C11 121.72(16) . . ?
C5 C4 C11 120.84(16) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 C4 124.14(16) . . ?
C6 C5 H5 117.9 . . ?
C1 C6 C7 121.01(14) . . ?
C5 C6 C1 117.48(15) . . ?
C5 C6 C7 121.52(15) . . ?
C6 C7 C9 109.81(15) . . ?
C6 C7 C10 109.56(15) . . ?
C8 C7 C6 112.20(15) . . ?
C8 C7 C9 108.04(15) . . ?
C8 C7 C10 107.61(16) . . ?
C10 C7 C9 109.57(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 118.42(18) . . ?
C13 C12 P1 121.05(14) . . ?
C17 C12 P1 120.46(16) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 P1 122.90(15) . . ?
C23 C18 C19 118.93(17) . . ?
C23 C18 P1 117.89(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.62(18) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 H24 117.5 . . ?
C25 C24 Rh1 107.3(3) . . ?
C31 C24 H24 117.5 . . ?
C31 C24 C25 116.6(4) . . ?
C31 C24 Rh1 71.75(12) . . ?
C31 C24 C25A 139.2(7) . . ?
Rh1 C24 H24 117.5 . . ?
C25A C24 Rh1 112.1(5) . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.3(8) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C25 115.1(8) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C26 C27 H27 112.6 . . ?
C26 C27 Rh1 114.9(5) . . ?
C28 C27 C26 126.4(7) . . ?
C28 C27 H27 112.6 . . ?
C28 C27 Rh1 71.00(12) . . ?
C28 C27 C26A 121.0(9) . . ?
Rh1 C27 H27 112.6 . . ?
C26A C27 Rh1 107.7(7) . . ?
C27 C28 H28 116.1 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 Rh1 70.33(13) . . ?
C29 C28 H28 116.1 . . ?
C29 C28 Rh1 109.2(4) . . ?
Rh1 C28 H28 116.1 . . ?
C29A C28 C27 129.0(8) . . ?
C29A C28 Rh1 118.2(7) . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.8(7) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 110.9(6) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C24 C31 C30 136.6(4) . . ?
C24 C31 H31 109.4 . . ?
C24 C31 Rh1 73.19(13) . . ?
C24 C31 C30A 110.7(5) . . ?
C30 C31 H31 109.4 . . ?
C30 C31 Rh1 110.7(3) . . ?
Rh1 C31 H31 109.4 . . ?
C30A C31 Rh1 105.3(4) . . ?
C1 O1 Rh1 120.83(11) . . ?
C2 P1 C12 106.85(8) . . ?
C2 P1 C18 104.72(8) . . ?
C2 P1 Rh1 100.74(6) . . ?
C12 P1 C18 104.08(8) . . ?
C12 P1 Rh1 120.99(6) . . ?
C18 P1 Rh1 117.82(6) . . ?
C24 Rh1 P1 164.32(6) . . ?
C27 Rh1 C24 82.17(10) . . ?
C27 Rh1 C28 38.67(10) . . ?
C27 Rh1 C31 94.81(10) . . ?
C27 Rh1 P1 99.44(7) . . ?
C28 Rh1 C24 92.22(9) . . ?
C28 Rh1 C31 81.97(10) . . ?
C28 Rh1 P1 98.74(7) . . ?
C31 Rh1 C24 35.06(9) . . ?
C31 Rh1 P1 157.86(7) . . ?
O1 Rh1 C24 89.82(7) . . ?
O1 Rh1 C27 159.46(9) . . ?
O1 Rh1 C28 161.43(9) . . ?
O1 Rh1 C31 89.22(8) . . ?
O1 Rh1 P1 83.36(3) . . ?
C28 C29A H29C 108.5 . . ?
C28 C29A H29D 108.5 . . ?
C28 C29A C30A 115.1(10) . . ?
H29C C29A H29D 107.5 . . ?
C30A C29A H29C 108.5 . . ?
C30A C29A H29D 108.5 . . ?
C31 C30A H30C 108.8 . . ?
C31 C30A H30D 108.8 . . ?
C29A C30A C31 113.8(8) . . ?
C29A C30A H30C 108.8 . . ?
C29A C30A H30D 108.8 . . ?
H30C C30A H30D 107.7 . . ?
C27 C26A H26C 108.2 . . ?
C27 C26A H26D 108.2 . . ?
H26C C26A H26D 107.4 . . ?
C25A C26A C27 116.3(12) . . ?
C25A C26A H26C 108.2 . . ?
C25A C26A H26D 108.2 . . ?
C24 C25A C26A 113.3(10) . . ?
C24 C25A H25C 108.9 . . ?
C24 C25A H25D 108.9 . . ?
C26A C25A H25C 108.9 . . ?
C26A C25A H25D 108.9 . . ?
H25C C25A H25D 107.7 . . ?

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
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C2 P1 C12 131.96(13) . . . . ?
C1 C2 P1 C18 -118.02(13) . . . . ?
C1 C2 P1 Rh1 4.73(13) . . . . ?
C1 C6 C7 C8 179.35(16) . . . . ?
C1 C6 C7 C9 59.2(2) . . . . ?
C1 C6 C7 C10 -61.2(2) . . . . ?
C2 C1 C6 C5 1.3(2) . . . . ?
C2 C1 C6 C7 -178.78(15) . . . . ?
C2 C1 O1 Rh1 0.4(2) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C2 C3 C4 C11 -177.66(17) . . . . ?
C3 C2 P1 C12 -51.05(17) . . . . ?
C3 C2 P1 C18 58.97(17) . . . . ?
C3 C2 P1 Rh1 -178.28(14) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 179.72(15) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C5 C6 C7 C9 -120.85(18) . . . . ?
C5 C6 C7 C10 118.77(18) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C1 C2 P1 176.26(12) . . . . ?
C6 C1 O1 Rh1 -179.67(12) . . . . ?
C11 C4 C5 C6 178.13(16) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C12 C17 C16 1.5(3) . . . . ?
C13 C12 P1 C2 -20.16(18) . . . . ?
C13 C12 P1 C18 -130.63(16) . . . . ?
C13 C12 P1 Rh1 93.98(16) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C12 -1.6(4) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C17 C12 P1 C2 162.91(16) . . . . ?
C17 C12 P1 C18 52.45(18) . . . . ?
C17 C12 P1 Rh1 -82.94(17) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C19 C18 C23 C22 0.4(3) . . . . ?
C19 C18 P1 C2 -86.82(18) . . . . ?
C19 C18 P1 C12 25.20(18) . . . . ?
C19 C18 P1 Rh1 162.30(14) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C18 -0.7(3) . . . . ?
C23 C18 C19 C20 0.2(3) . . . . ?
C23 C18 P1 C2 87.05(15) . . . . ?
C23 C18 P1 C12 -160.93(15) . . . . ?
C23 C18 P1 Rh1 -23.83(17) . . . . ?
C24 C25 C26 C27 27.6(18) . . . . ?
C24 C31 C30A C29A 87.6(11) . . . . ?
C25 C24 C31 C30 -2.0(6) . . . . ?
C25 C24 C31 Rh1 100.6(4) . . . . ?
C25 C26 C27 C28 53.3(17) . . . . ?
C25 C26 C27 Rh1 -30.7(16) . . . . ?
C26 C27 C28 C29 -6.1(9) . . . . ?
C26 C27 C28 Rh1 -107.4(7) . . . . ?
C27 C28 C29 C30 -89.1(9) . . . . ?
C27 C28 C29A C30A -59.7(16) . . . . ?
C27 C26A C25A C24 -20(3) . . . . ?
C28 C27 C26A C25A 76(2) . . . . ?
C28 C29 C30 C31 35.4(11) . . . . ?
C28 C29A C30A C31 -24.1(18) . . . . ?
C29 C30 C31 C24 45.2(9) . . . . ?
C29 C30 C31 Rh1 -41.9(8) . . . . ?
C31 C24 C25 C26 -89.1(10) . . . . ?
C31 C24 C25A C26A -56.1(19) . . . . ?
O1 C1 C2 C3 179.08(16) . . . . ?
O1 C1 C2 P1 -3.8(2) . . . . ?
O1 C1 C6 C5 -178.64(15) . . . . ?
O1 C1 C6 C7 1.3(2) . . . . ?
P1 C2 C3 C4 -177.42(14) . . . . ?
P1 C12 C13 C14 -177.30(16) . . . . ?
P1 C12 C17 C16 178.45(18) . . . . ?
P1 C18 C19 C20 173.96(17) . . . . ?
P1 C18 C23 C22 -173.77(16) . . . . ?
Rh1 C24 C25 C26 -11.3(11) . . . . ?
Rh1 C24 C31 C30 -102.6(4) . . . . ?
Rh1 C24 C31 C30A -100.4(4) . . . . ?
Rh1 C24 C25A C26A 31.3(17) . . . . ?
Rh1 C27 C28 C29 101.3(4) . . . . ?
Rh1 C27 C28 C29A 110.9(9) . . . . ?
Rh1 C27 C26A C25A -2(2) . . . . ?
Rh1 C28 C29 C30 -11.2(10) . . . . ?
Rh1 C28 C29A C30A 27.0(16) . . . . ?
Rh1 C31 C30A C29A 10.2(12) . . . . ?
C26A C27 C28 Rh1 -99.6(9) . . . . ?
C26A C27 C28 C29A 11.3(13) . . . . ?
C25A C24 C31 Rh1 103.0(8) . . . . ?
C25A C24 C31 C30A 2.5(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5 -14 7 0.1132 -4.9902 -13.9900 6.9934 -0.4290 0.7729 -0.3856
5 14 -7 0.1132 4.9902 13.9900 -6.9934 0.4290 -0.7729 0.3856
7 -3 -16 0.0523 6.9912 -2.9907 -15.9890 0.2925 -0.4522 -0.8615
-7 3 16 0.0523 -6.9912 2.9907 15.9890 -0.2925 0.4522 0.8615
12 -5 5 0.1271 11.9878 -4.9878 4.9953 -0.8282 -0.5710 -0.1049
-12 5 -5 0.1271 -11.9878 4.9878 -4.9953 0.8282 0.5710 0.1049

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethylether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_IUL3RhI
_database_code_depnum_ccdc_archive 'CCDC 1519921'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_audit_creation_date             2016-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H72 I2 O3 P3 Rh U'
_chemical_formula_sum            'C69 H72 I2 O3 P3 Rh U'
_chemical_formula_weight         1636.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H70 N8 Ca3'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3192(3)
_cell_length_b                   13.5642(3)
_cell_length_c                   26.1759(5)
_cell_angle_alpha                98.8295(17)
_cell_angle_beta                 97.8140(17)
_cell_angle_gamma                97.5610(17)
_cell_volume                     4229.79(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15042
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.3400
_cell_measurement_theta_min      3.1890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.1842
_exptl_crystal_size_mid          0.1568
_exptl_crystal_size_min          0.0464
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            97387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   43.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   94.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   38.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   47.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -38.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega    5.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518 -137.0000   -6.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega  -88.00    2.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518 -179.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega  -22.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   19.0000   30.0000 117

#__ type_ start__ end____ width___ exp.time_
 11 omega  -95.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955 -179.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega  -95.00  -48.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955 -179.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega    1.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega    1.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518 -132.0000  170.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0277926000
_diffrn_orient_matrix_UB_12      -0.0246688000
_diffrn_orient_matrix_UB_13      -0.0251359000
_diffrn_orient_matrix_UB_21      0.0357536000
_diffrn_orient_matrix_UB_22      0.0317469000
_diffrn_orient_matrix_UB_23      -0.0118156000
_diffrn_orient_matrix_UB_31      0.0375592000
_diffrn_orient_matrix_UB_32      -0.0354066000
_diffrn_orient_matrix_UB_33      -0.0004158000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14255
_reflns_number_total             19379
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.459
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         19379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C65(H65), C49(H49), C13(H13), C51(H51), C28(H28), C19(H19),
 C66(H66), C61(H61), C69(H69), C23(H23), C60(H60), C45(H45), C3(H3), C43(H43),
 C40(H40), C68(H68), C36(H36), C44(H44), C5(H5), C14(H14), C67(H67), C39(H39),
 C20(H20), C37(H37), C16(H16), C38(H38), C21(H21), C59(H59), C42(H42), C17(H17),
  C46(H46), C63(H63), C62(H62), C15(H15), C22(H22)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C9(H9A,H9B,H9C),
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C57(H57A,H57B,
 H57C), C56(H56A,H56B,H56C), C11(H11A,H11B,H11C), C33(H33A,H33B,H33C), C10(H10A,
 H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I2 I 0.84016(3) 0.34179(3) 0.69299(2) 0.02254(8) Uani 1 1 d . . . . .
Rh1 Rh 0.65621(3) 0.24265(3) 0.72126(2) 0.01503(9) Uani 1 1 d . . . . .
I1 I 0.66060(5) 0.67256(3) 0.73811(2) 0.05354(13) Uani 1 1 d . . . . .
P3 P 0.58917(10) 0.19627(9) 0.63001(5) 0.0168(3) Uani 1 1 d . . . . .
P2 P 0.48623(10) 0.18520(10) 0.74355(5) 0.0177(3) Uani 1 1 d . . . . .
P1 P 0.75969(11) 0.26746(10) 0.80872(5) 0.0200(3) Uani 1 1 d . . . . .
O3 O 0.6169(3) 0.4260(2) 0.64331(12) 0.0174(7) Uani 1 1 d . . . . .
O1 O 0.6711(3) 0.4574(3) 0.81094(12) 0.0226(8) Uani 1 1 d . . . . .
O2 O 0.4599(3) 0.3981(2) 0.72533(13) 0.0207(8) Uani 1 1 d . . . . .
C58 C 0.4403(4) 0.1592(4) 0.60414(17) 0.0173(10) Uani 1 1 d . . . . .
C25 C 0.3618(4) 0.2314(4) 0.71377(18) 0.0187(11) Uani 1 1 d . . . . .
C47 C 0.6344(4) 0.3850(4) 0.59525(18) 0.0195(11) Uani 1 1 d . . . . .
C48 C 0.6267(4) 0.2789(4) 0.58307(19) 0.0191(11) Uani 1 1 d . . . . .
C24 C 0.3634(4) 0.3350(4) 0.71138(19) 0.0193(11) Uani 1 1 d . . . . .
C12 C 0.9050(4) 0.3324(4) 0.81988(19) 0.0252(12) Uani 1 1 d . . . . .
C41 C 0.4510(4) 0.0463(4) 0.72914(19) 0.0203(11) Uani 1 1 d . . . . .
C26 C 0.2618(4) 0.1649(4) 0.69837(18) 0.0213(11) Uani 1 1 d . . . . .
H26 H 0.2614 0.0949 0.6988 0.026 Uiso 1 1 calc R . . . .
C1 C 0.6772(4) 0.4292(4) 0.85890(18) 0.0214(11) Uani 1 1 d . . . . .
C65 C 0.7464(4) 0.0649(4) 0.6397(2) 0.0238(11) Uani 1 1 d . . . . .
H65 H 0.7811 0.1133 0.6696 0.029 Uiso 1 1 calc R . . . .
C49 C 0.6362(4) 0.2341(4) 0.53281(18) 0.0204(11) Uani 1 1 d . . . . .
H49 H 0.6314 0.1628 0.5249 0.024 Uiso 1 1 calc R . . . .
C52 C 0.6594(4) 0.4442(4) 0.55770(19) 0.0211(11) Uani 1 1 d . . . . .
C64 C 0.6500(4) 0.0820(4) 0.60950(18) 0.0175(10) Uani 1 1 d . . . . .
C50 C 0.6523(4) 0.2896(4) 0.49459(19) 0.0225(11) Uani 1 1 d . . . . .
C13 C 0.9867(5) 0.2789(5) 0.8033(2) 0.0329(13) Uani 1 1 d . . . . .
H13 H 0.9671 0.2107 0.7860 0.039 Uiso 1 1 calc R . . . .
C51 C 0.6663(4) 0.3933(4) 0.5081(2) 0.0259(12) Uani 1 1 d . . . . .
H51 H 0.6815 0.4324 0.4820 0.031 Uiso 1 1 calc R . . . .
C35 C 0.4678(4) 0.2076(4) 0.81261(19) 0.0237(11) Uani 1 1 d . . . . .
C53 C 0.6816(5) 0.5596(4) 0.5698(2) 0.0328(14) Uani 1 1 d . . . . .
C7 C 0.6200(5) 0.5971(4) 0.8993(2) 0.0345(14) Uani 1 1 d . . . . .
C28 C 0.1682(4) 0.3001(4) 0.6814(2) 0.0260(12) Uani 1 1 d . . . . .
H28 H 0.1005 0.3234 0.6710 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5107(5) 0.5861(5) 0.8590(2) 0.0405(15) Uani 1 1 d . . . . .
H8A H 0.5239 0.5581 0.8239 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.4879 0.6525 0.8585 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.4519 0.5407 0.8692 0.061 Uiso 1 1 calc GR . . . .
C54 C 0.7844(5) 0.5935(4) 0.6123(2) 0.0411(15) Uani 1 1 d . . . . .
H54A H 0.7713 0.5664 0.6439 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.7991 0.6675 0.6206 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.8486 0.5684 0.5995 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.7835(4) 0.1459(4) 0.8269(2) 0.0252(12) Uani 1 1 d . . . . .
C19 C 0.7286(5) 0.0577(4) 0.7948(2) 0.0350(14) Uani 1 1 d . . . . .
H19 H 0.6801 0.0615 0.7639 0.042 Uiso 1 1 calc R . . . .
C55 C 0.5801(5) 0.6021(4) 0.5877(2) 0.0401(15) Uani 1 1 d . . . . .
H55A H 0.5155 0.5795 0.5601 0.060 Uiso 1 1 calc GR . . . .
H55B H 0.5957 0.6761 0.5946 0.060 Uiso 1 1 calc GR . . . .
H55C H 0.5646 0.5777 0.6197 0.060 Uiso 1 1 calc GR . . . .
C66 C 0.7914(5) -0.0221(4) 0.6264(2) 0.0375(15) Uani 1 1 d . . . . .
H66 H 0.8562 -0.0330 0.6476 0.045 Uiso 1 1 calc R . . . .
C29 C 0.2630(4) 0.3702(4) 0.6942(2) 0.0234(11) Uani 1 1 d . . . . .
C61 C 0.2166(4) 0.1123(4) 0.5602(2) 0.0316(13) Uani 1 1 d . . . . .
H61 H 0.1410 0.0959 0.5443 0.038 Uiso 1 1 calc R . . . .
C27 C 0.1638(4) 0.1983(4) 0.6826(2) 0.0260(12) Uani 1 1 d . . . . .
C69 C 0.6027(4) 0.0088(4) 0.56551(19) 0.0246(12) Uani 1 1 d . . . . .
H69 H 0.5380 0.0187 0.5439 0.030 Uiso 1 1 calc R . . . .
C6 C 0.6534(4) 0.4933(4) 0.9028(2) 0.0282(13) Uani 1 1 d . . . . .
C23 C 0.8590(5) 0.1376(5) 0.8710(2) 0.0329(14) Uani 1 1 d . . . . .
H23 H 0.8999 0.1966 0.8932 0.039 Uiso 1 1 calc R . . . .
C30 C 0.2606(4) 0.4819(4) 0.6895(2) 0.0304(13) Uani 1 1 d . . . . .
C9 C 0.7158(5) 0.6671(5) 0.8839(2) 0.0437(16) Uani 1 1 d . . . . .
H9A H 0.7347 0.6355 0.8507 0.066 Uiso 1 1 calc GR . . . .
H9B H 0.7809 0.6780 0.9113 0.066 Uiso 1 1 calc GR . . . .
H9C H 0.6922 0.7321 0.8799 0.066 Uiso 1 1 calc GR . . . .
C60 C 0.2724(4) 0.0372(4) 0.5760(2) 0.0333(13) Uani 1 1 d . . . . .
H60 H 0.2351 -0.0302 0.5717 0.040 Uiso 1 1 calc R . . . .
C34 C 0.0581(4) 0.1248(4) 0.6671(2) 0.0384(15) Uani 1 1 d . . . . .
H34A H 0.0720 0.0578 0.6734 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.0304 0.1214 0.6299 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.0027 0.1471 0.6880 0.058 Uiso 1 1 calc GR . . . .
C45 C 0.3439(5) -0.1116(5) 0.7380(2) 0.0423(16) Uani 1 1 d . . . . .
H45 H 0.2834 -0.1465 0.7504 0.051 Uiso 1 1 calc R . . . .
C32 C 0.3071(5) 0.5522(4) 0.7418(2) 0.0391(15) Uani 1 1 d . . . . .
H32A H 0.2637 0.5342 0.7686 0.059 Uiso 1 1 calc GR . . . .
H32B H 0.3027 0.6223 0.7378 0.059 Uiso 1 1 calc GR . . . .
H32C H 0.3847 0.5451 0.7523 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.6937(5) 0.3657(5) 0.9565(2) 0.0331(14) Uani 1 1 d . . . . .
C3 C 0.7167(4) 0.3043(4) 0.9127(2) 0.0290(13) Uani 1 1 d . . . . .
H3 H 0.7366 0.2398 0.9157 0.035 Uiso 1 1 calc R . . . .
C43 C 0.4963(5) -0.1139(4) 0.6906(2) 0.0337(14) Uani 1 1 d . . . . .
H43 H 0.5420 -0.1503 0.6709 0.040 Uiso 1 1 calc R . . . .
C31 C 0.3287(5) 0.5092(5) 0.6463(2) 0.0447(17) Uani 1 1 d . . . . .
H31A H 0.4042 0.4944 0.6547 0.067 Uiso 1 1 calc GR . . . .
H31B H 0.3315 0.5812 0.6448 0.067 Uiso 1 1 calc GR . . . .
H31C H 0.2933 0.4691 0.6124 0.067 Uiso 1 1 calc GR . . . .
C40 C 0.4233(5) 0.2921(4) 0.8334(2) 0.0331(14) Uani 1 1 d . . . . .
H40 H 0.4071 0.3410 0.8123 0.040 Uiso 1 1 calc R . . . .
C68 C 0.6490(5) -0.0776(4) 0.5531(2) 0.0311(13) Uani 1 1 d . . . . .
H68 H 0.6148 -0.1271 0.5236 0.037 Uiso 1 1 calc R . . . .
C36 C 0.4932(5) 0.1396(4) 0.8449(2) 0.0304(13) Uani 1 1 d . . . . .
H36 H 0.5256 0.0829 0.8321 0.036 Uiso 1 1 calc R . . . .
C44 C 0.4101(6) -0.1654(4) 0.7095(2) 0.0446(16) Uani 1 1 d . . . . .
H44 H 0.3966 -0.2372 0.7030 0.053 Uiso 1 1 calc R . . . .
C57 C 0.6562(5) 0.2381(4) 0.43907(19) 0.0329(14) Uani 1 1 d . . . . .
H57A H 0.7195 0.2013 0.4393 0.049 Uiso 1 1 calc GR . . . .
H57B H 0.6641 0.2892 0.4165 0.049 Uiso 1 1 calc GR . . . .
H57C H 0.5874 0.1907 0.4257 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.6633(4) 0.4575(5) 0.9497(2) 0.0335(14) Uani 1 1 d . . . . .
H5 H 0.6481 0.4996 0.9795 0.040 Uiso 1 1 calc R . . . .
C14 C 1.0964(5) 0.3250(6) 0.8121(2) 0.0462(17) Uani 1 1 d . . . . .
H14 H 1.1517 0.2877 0.8010 0.055 Uiso 1 1 calc R . . . .
C67 C 0.7445(5) -0.0925(4) 0.5833(2) 0.0395(15) Uani 1 1 d . . . . .
H67 H 0.7772 -0.1511 0.5741 0.047 Uiso 1 1 calc R . . . .
C39 C 0.4032(5) 0.3043(5) 0.8840(2) 0.0419(16) Uani 1 1 d . . . . .
H39 H 0.3742 0.3624 0.8980 0.050 Uiso 1 1 calc R . . . .
C20 C 0.7434(5) -0.0360(5) 0.8071(3) 0.0519(19) Uani 1 1 d . . . . .
H20 H 0.7035 -0.0957 0.7852 0.062 Uiso 1 1 calc R . . . .
C56 C 0.7060(7) 0.6060(5) 0.5215(2) 0.060(2) Uani 1 1 d . . . . .
H56A H 0.7716 0.5824 0.5095 0.090 Uiso 1 1 calc GR . . . .
H56B H 0.7197 0.6798 0.5310 0.090 Uiso 1 1 calc GR . . . .
H56C H 0.6422 0.5852 0.4934 0.090 Uiso 1 1 calc GR . . . .
C37 C 0.4717(5) 0.1535(5) 0.8958(2) 0.0388(15) Uani 1 1 d . . . . .
H37 H 0.4904 0.1065 0.9177 0.047 Uiso 1 1 calc R . . . .
C16 C 1.0466(5) 0.4759(5) 0.8523(3) 0.0491(17) Uani 1 1 d . . . . .
H16 H 1.0669 0.5442 0.8694 0.059 Uiso 1 1 calc R . . . .
C11 C 0.7005(6) 0.3295(5) 1.0085(2) 0.0482(18) Uani 1 1 d . . . . .
H11A H 0.6264 0.2995 1.0131 0.072 Uiso 1 1 calc GR . . . .
H11B H 0.7293 0.3868 1.0369 0.072 Uiso 1 1 calc GR . . . .
H11C H 0.7502 0.2788 1.0093 0.072 Uiso 1 1 calc GR . . . .
C38 C 0.4246(5) 0.2332(5) 0.9149(2) 0.0438(16) Uani 1 1 d . . . . .
H38 H 0.4064 0.2401 0.9493 0.053 Uiso 1 1 calc R . . . .
C21 C 0.8161(5) -0.0428(5) 0.8511(3) 0.0516(19) Uani 1 1 d . . . . .
H21 H 0.8260 -0.1070 0.8596 0.062 Uiso 1 1 calc R . . . .
C33 C 0.1423(5) 0.5030(5) 0.6733(3) 0.0534(19) Uani 1 1 d . . . . .
H33A H 0.1114 0.4636 0.6386 0.080 Uiso 1 1 calc GR . . . .
H33B H 0.1444 0.5751 0.6723 0.080 Uiso 1 1 calc GR . . . .
H33C H 0.0958 0.4837 0.6988 0.080 Uiso 1 1 calc GR . . . .
U1 U 0.63267(2) 0.44366(2) 0.72707(2) 0.01737(5) Uani 1 1 d . . . . .
C59 C 0.3837(4) 0.0618(4) 0.59820(19) 0.0217(11) Uani 1 1 d . . . . .
H59 H 0.4219 0.0106 0.6096 0.026 Uiso 1 1 calc R . . . .
C42 C 0.5156(4) -0.0103(4) 0.70031(19) 0.0242(12) Uani 1 1 d . . . . .
H42 H 0.5749 0.0240 0.6869 0.029 Uiso 1 1 calc R . . . .
C2 C 0.7107(4) 0.3373(4) 0.86438(18) 0.0209(11) Uani 1 1 d . . . . .
C17 C 0.9371(5) 0.4317(5) 0.8441(2) 0.0377(15) Uani 1 1 d . . . . .
H17 H 0.8828 0.4701 0.8553 0.045 Uiso 1 1 calc R . . . .
C46 C 0.3656(5) -0.0063(4) 0.7488(2) 0.0312(13) Uani 1 1 d . . . . .
H46 H 0.3218 0.0299 0.7698 0.037 Uiso 1 1 calc R . . . .
C63 C 0.3816(4) 0.2347(4) 0.58844(18) 0.0227(11) Uani 1 1 d . . . . .
H63 H 0.4186 0.3020 0.5923 0.027 Uiso 1 1 calc R . . . .
C62 C 0.2696(4) 0.2109(4) 0.5674(2) 0.0275(13) Uani 1 1 d . . . . .
H62 H 0.2296 0.2623 0.5579 0.033 Uiso 1 1 calc R . . . .
C15 C 1.1263(5) 0.4234(6) 0.8364(3) 0.0530(19) Uani 1 1 d . . . . .
H15 H 1.2017 0.4546 0.8422 0.064 Uiso 1 1 calc R . . . .
C10 C 0.5959(6) 0.6498(5) 0.9516(2) 0.0509(18) Uani 1 1 d . . . . .
H10A H 0.5793 0.7174 0.9481 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.6608 0.6554 0.9786 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.5320 0.6103 0.9614 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.8730(5) 0.0424(5) 0.8820(2) 0.0428(16) Uani 1 1 d . . . . .
H22 H 0.9238 0.0372 0.9118 0.051 Uiso 1 1 calc R . . . .


_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
I2 Rh1 2.7297(5) . ?
I2 U1 3.2265(4) . ?
Rh1 P3 2.3767(13) . ?
Rh1 P2 2.3184(13) . ?
Rh1 P1 2.4158(13) . ?
Rh1 U1 2.7630(4) . ?
I1 U1 3.0428(4) . ?
P3 C58 1.841(5) . ?
P3 C48 1.850(5) . ?
P3 C64 1.848(5) . ?
P2 C25 1.852(5) . ?
P2 C41 1.844(5) . ?
P2 C35 1.837(5) . ?
P1 C12 1.852(5) . ?
P1 C18 1.834(5) . ?
P1 C2 1.830(5) . ?
O3 C47 1.352(5) . ?
O3 U1 2.148(3) . ?
O1 C1 1.363(5) . ?
O1 U1 2.156(3) . ?
O2 C24 1.340(6) . ?
O2 U1 2.129(3) . ?
C58 C59 1.386(7) . ?
C58 C63 1.409(6) . ?
C25 C24 1.414(7) . ?
C25 C26 1.398(7) . ?
C47 C48 1.412(7) . ?
C47 C52 1.403(6) . ?
C48 C49 1.389(7) . ?
C24 C29 1.425(6) . ?
C12 C13 1.394(7) . ?
C12 C17 1.378(8) . ?
C41 C42 1.392(6) . ?
C41 C46 1.395(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(6) . ?
C1 C6 1.419(7) . ?
C1 C2 1.386(7) . ?
C65 H65 0.9500 . ?
C65 C64 1.401(6) . ?
C65 C66 1.386(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.361(6) . ?
C52 C51 1.392(7) . ?
C52 C53 1.528(7) . ?
C64 C69 1.402(7) . ?
C50 C51 1.378(7) . ?
C50 C57 1.523(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(8) . ?
C51 H51 0.9500 . ?
C35 C40 1.402(7) . ?
C35 C36 1.380(7) . ?
C53 C54 1.537(8) . ?
C53 C55 1.542(8) . ?
C53 C56 1.544(7) . ?
C7 C8 1.570(8) . ?
C7 C6 1.530(7) . ?
C7 C9 1.552(9) . ?
C7 C10 1.529(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(7) . ?
C28 C27 1.381(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C18 C19 1.385(8) . ?
C18 C23 1.410(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C66 H66 0.9500 . ?
C66 C67 1.366(8) . ?
C29 C30 1.542(7) . ?
C61 H61 0.9500 . ?
C61 C60 1.385(7) . ?
C61 C62 1.382(8) . ?
C27 C34 1.498(7) . ?
C69 H69 0.9500 . ?
C69 C68 1.383(7) . ?
C6 C5 1.385(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(8) . ?
C30 C32 1.534(8) . ?
C30 C31 1.556(7) . ?
C30 C33 1.537(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C59 1.391(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.382(8) . ?
C45 C46 1.396(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C4 C3 1.395(7) . ?
C4 C5 1.376(8) . ?
C4 C11 1.513(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.401(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(8) . ?
C43 C42 1.373(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.371(7) . ?
C68 H68 0.9500 . ?
C68 C67 1.381(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(7) . ?
C44 H44 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.367(9) . ?
C67 H67 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.380(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.355(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(8) . ?
C16 C15 1.359(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C38 H38 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.352(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C59 H59 0.9500 . ?
C42 H42 0.9500 . ?
C17 H17 0.9500 . ?
C46 H46 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.390(7) . ?
C62 H62 0.9500 . ?
C15 H15 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22 0.9500 . ?

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
Rh1 I2 U1 54.508(10) . . ?
I2 Rh1 U1 71.944(12) . . ?
P3 Rh1 I2 85.95(3) . . ?
P3 Rh1 P1 166.16(4) . . ?
P3 Rh1 U1 95.50(3) . . ?
P2 Rh1 I2 169.45(3) . . ?
P2 Rh1 P3 92.88(5) . . ?
P2 Rh1 P1 95.92(5) . . ?
P2 Rh1 U1 97.78(3) . . ?
P1 Rh1 I2 87.30(3) . . ?
P1 Rh1 U1 93.87(3) . . ?
C58 P3 Rh1 122.03(15) . . ?
C58 P3 C48 98.8(2) . . ?
C58 P3 C64 104.0(2) . . ?
C48 P3 Rh1 121.75(17) . . ?
C64 P3 Rh1 104.44(15) . . ?
C64 P3 C48 103.4(2) . . ?
C25 P2 Rh1 118.26(16) . . ?
C41 P2 Rh1 112.60(16) . . ?
C41 P2 C25 104.9(2) . . ?
C35 P2 Rh1 119.19(17) . . ?
C35 P2 C25 99.7(2) . . ?
C35 P2 C41 99.5(2) . . ?
C12 P1 Rh1 117.81(16) . . ?
C18 P1 Rh1 110.53(18) . . ?
C18 P1 C12 99.4(2) . . ?
C2 P1 Rh1 121.06(16) . . ?
C2 P1 C12 99.2(2) . . ?
C2 P1 C18 106.1(2) . . ?
C47 O3 U1 155.3(3) . . ?
C1 O1 U1 158.4(3) . . ?
C24 O2 U1 155.0(3) . . ?
C59 C58 P3 124.1(3) . . ?
C59 C58 C63 118.5(4) . . ?
C63 C58 P3 117.4(4) . . ?
C24 C25 P2 120.9(4) . . ?
C26 C25 P2 119.4(4) . . ?
C26 C25 C24 119.4(4) . . ?
O3 C47 C48 118.2(4) . . ?
O3 C47 C52 122.1(4) . . ?
C52 C47 C48 119.7(4) . . ?
C47 C48 P3 121.8(4) . . ?
C49 C48 P3 118.4(4) . . ?
C49 C48 C47 119.5(4) . . ?
O2 C24 C25 119.1(4) . . ?
O2 C24 C29 121.4(4) . . ?
C25 C24 C29 119.5(5) . . ?
C13 C12 P1 118.8(4) . . ?
C17 C12 P1 123.3(4) . . ?
C17 C12 C13 117.9(5) . . ?
C42 C41 P2 119.7(4) . . ?
C42 C41 C46 117.5(5) . . ?
C46 C41 P2 122.7(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 H26 119.2 . . ?
O1 C1 C6 121.2(4) . . ?
O1 C1 C2 118.4(4) . . ?
C2 C1 C6 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C66 C65 C64 120.5(5) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.8(5) . . ?
C50 C49 H49 119.1 . . ?
C47 C52 C53 122.7(4) . . ?
C51 C52 C47 117.0(5) . . ?
C51 C52 C53 120.3(4) . . ?
C65 C64 P3 119.2(4) . . ?
C65 C64 C69 117.5(4) . . ?
C69 C64 P3 123.2(4) . . ?
C49 C50 C51 117.8(5) . . ?
C49 C50 C57 120.7(5) . . ?
C51 C50 C57 121.6(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(6) . . ?
C14 C13 H13 120.0 . . ?
C52 C51 H51 118.0 . . ?
C50 C51 C52 124.0(5) . . ?
C50 C51 H51 118.0 . . ?
C40 C35 P2 120.8(4) . . ?
C36 C35 P2 121.0(4) . . ?
C36 C35 C40 118.2(5) . . ?
C52 C53 C54 108.8(4) . . ?
C52 C53 C55 111.0(5) . . ?
C52 C53 C56 112.1(4) . . ?
C54 C53 C55 110.8(5) . . ?
C54 C53 C56 107.3(5) . . ?
C55 C53 C56 106.9(5) . . ?
C6 C7 C8 110.3(5) . . ?
C6 C7 C9 110.1(5) . . ?
C9 C7 C8 111.0(5) . . ?
C10 C7 C8 106.3(5) . . ?
C10 C7 C6 112.2(5) . . ?
C10 C7 C9 106.9(5) . . ?
C29 C28 H28 117.6 . . ?
C29 C28 C27 124.8(5) . . ?
C27 C28 H28 117.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C19 C18 P1 118.8(4) . . ?
C19 C18 C23 118.1(5) . . ?
C23 C18 P1 123.0(4) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.3(5) . . ?
C67 C66 H66 119.4 . . ?
C24 C29 C30 121.7(5) . . ?
C28 C29 C24 117.1(5) . . ?
C28 C29 C30 121.2(4) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C62 C61 C60 120.8(5) . . ?
C26 C27 C28 117.5(5) . . ?
C26 C27 C34 120.0(5) . . ?
C28 C27 C34 122.5(5) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 C64 120.9(5) . . ?
C68 C69 H69 119.6 . . ?
C1 C6 C7 122.5(5) . . ?
C5 C6 C1 116.3(5) . . ?
C5 C6 C7 121.2(5) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.5(6) . . ?
C22 C23 H23 120.2 . . ?
C29 C30 C31 109.2(4) . . ?
C32 C30 C29 111.4(4) . . ?
C32 C30 C31 110.2(5) . . ?
C32 C30 C33 106.6(5) . . ?
C33 C30 C29 112.3(5) . . ?
C33 C30 C31 107.0(5) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C61 C60 H60 120.5 . . ?
C61 C60 C59 119.1(5) . . ?
C59 C60 H60 120.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(5) . . ?
C46 C45 H45 119.9 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C4 C11 119.9(5) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C11 122.7(5) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
C69 C68 H68 119.7 . . ?
C67 C68 C69 120.6(5) . . ?
C67 C68 H68 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(5) . . ?
C37 C36 H36 119.7 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C50 C57 H57A 109.5 . . ?
C50 C57 H57B 109.5 . . ?
C50 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C6 C5 H5 117.5 . . ?
C4 C5 C6 125.1(5) . . ?
C4 C5 H5 117.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.5 . . ?
C66 C67 C68 119.2(5) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C40 C39 H39 119.6 . . ?
C40 C39 C38 120.7(6) . . ?
C38 C39 H39 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(7) . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.3(5) . . ?
C37 C38 H38 120.3 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Rh1 U1 I2 53.548(10) . . ?
Rh1 U1 I1 167.748(15) . . ?
I1 U1 I2 115.475(13) . . ?
O3 U1 I2 72.58(8) . . ?
O3 U1 Rh1 89.72(8) . . ?
O3 U1 I1 91.66(8) . . ?
O3 U1 O1 172.26(12) . . ?
O1 U1 I2 99.89(8) . . ?
O1 U1 Rh1 87.05(9) . . ?
O1 U1 I1 90.03(9) . . ?
O2 U1 I2 137.46(9) . . ?
O2 U1 Rh1 87.47(8) . . ?
O2 U1 I1 104.60(9) . . ?
O2 U1 O3 93.33(12) . . ?
O2 U1 O1 93.56(13) . . ?
C58 C59 C60 121.5(5) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.1(5) . . ?
C43 C42 H42 118.9 . . ?
C1 C2 P1 117.8(4) . . ?
C1 C2 C3 120.5(5) . . ?
C3 C2 P1 121.4(4) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C41 C46 C45 120.7(5) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.2(5) . . ?
C62 C63 H63 119.9 . . ?
C61 C62 C63 119.9(5) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.6(6) . . ?
C21 C22 H22 119.2 . . ?

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
Rh1 P3 C58 C59 -86.4(4) . . . . ?
Rh1 P3 C58 C63 95.1(4) . . . . ?
Rh1 P3 C48 C47 -39.0(5) . . . . ?
Rh1 P3 C48 C49 147.6(3) . . . . ?
Rh1 P3 C64 C65 -22.9(4) . . . . ?
Rh1 P3 C64 C69 155.2(4) . . . . ?
Rh1 P2 C25 C24 -45.6(4) . . . . ?
Rh1 P2 C25 C26 141.0(3) . . . . ?
Rh1 P2 C41 C42 -9.5(4) . . . . ?
Rh1 P2 C41 C46 166.3(4) . . . . ?
Rh1 P2 C35 C40 94.2(4) . . . . ?
Rh1 P2 C35 C36 -88.4(5) . . . . ?
Rh1 P1 C12 C13 -76.8(4) . . . . ?
Rh1 P1 C12 C17 103.5(4) . . . . ?
Rh1 P1 C18 C19 -9.9(5) . . . . ?
Rh1 P1 C18 C23 167.4(4) . . . . ?
Rh1 P1 C2 C1 -47.6(5) . . . . ?
Rh1 P1 C2 C3 138.4(4) . . . . ?
P3 C58 C59 C60 -176.8(4) . . . . ?
P3 C58 C63 C62 178.4(4) . . . . ?
P3 C48 C49 C50 173.2(4) . . . . ?
P3 C64 C69 C68 -177.2(4) . . . . ?
P2 C25 C24 O2 7.8(6) . . . . ?
P2 C25 C24 C29 -172.3(4) . . . . ?
P2 C25 C26 C27 171.2(4) . . . . ?
P2 C41 C42 C43 176.9(4) . . . . ?
P2 C41 C46 C45 -178.2(4) . . . . ?
P2 C35 C40 C39 175.7(5) . . . . ?
P2 C35 C36 C37 -175.5(5) . . . . ?
P1 C12 C13 C14 -178.7(4) . . . . ?
P1 C12 C17 C16 178.8(4) . . . . ?
P1 C18 C19 C20 -179.6(5) . . . . ?
P1 C18 C23 C22 -179.5(4) . . . . ?
O3 C47 C48 P3 2.0(6) . . . . ?
O3 C47 C48 C49 175.3(4) . . . . ?
O3 C47 C52 C51 -174.6(4) . . . . ?
O3 C47 C52 C53 6.9(7) . . . . ?
O1 C1 C6 C7 -0.2(8) . . . . ?
O1 C1 C6 C5 -179.3(5) . . . . ?
O1 C1 C2 P1 7.0(6) . . . . ?
O1 C1 C2 C3 -179.0(5) . . . . ?
O2 C24 C29 C28 -179.1(5) . . . . ?
O2 C24 C29 C30 1.5(7) . . . . ?
C58 P3 C48 C47 97.6(4) . . . . ?
C58 P3 C48 C49 -75.8(4) . . . . ?
C58 P3 C64 C65 -151.9(4) . . . . ?
C58 P3 C64 C69 26.3(5) . . . . ?
C58 C63 C62 C61 -2.1(8) . . . . ?
C25 P2 C41 C42 120.4(4) . . . . ?
C25 P2 C41 C46 -63.8(5) . . . . ?
C25 P2 C35 C40 -36.0(5) . . . . ?
C25 P2 C35 C36 141.4(5) . . . . ?
C25 C24 C29 C28 0.9(7) . . . . ?
C25 C24 C29 C30 -178.4(5) . . . . ?
C25 C26 C27 C28 1.4(7) . . . . ?
C25 C26 C27 C34 -179.1(5) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C47 C52 C51 C50 -1.4(8) . . . . ?
C47 C52 C53 C54 62.1(6) . . . . ?
C47 C52 C53 C55 -60.1(6) . . . . ?
C47 C52 C53 C56 -179.5(5) . . . . ?
C48 P3 C58 C59 137.2(4) . . . . ?
C48 P3 C58 C63 -41.4(4) . . . . ?
C48 P3 C64 C65 105.4(4) . . . . ?
C48 P3 C64 C69 -76.5(4) . . . . ?
C48 C47 C52 C51 5.3(7) . . . . ?
C48 C47 C52 C53 -173.2(5) . . . . ?
C48 C49 C50 C51 4.2(7) . . . . ?
C48 C49 C50 C57 -176.6(5) . . . . ?
C24 C25 C26 C27 -2.3(7) . . . . ?
C24 C29 C30 C32 -57.2(6) . . . . ?
C24 C29 C30 C31 64.8(6) . . . . ?
C24 C29 C30 C33 -176.7(5) . . . . ?
C12 P1 C18 C19 -134.4(5) . . . . ?
C12 P1 C18 C23 42.9(5) . . . . ?
C12 P1 C2 C1 82.8(4) . . . . ?
C12 P1 C2 C3 -91.1(5) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C41 P2 C25 C24 -172.1(4) . . . . ?
C41 P2 C25 C26 14.5(4) . . . . ?
C41 P2 C35 C40 -143.1(5) . . . . ?
C41 P2 C35 C36 34.3(5) . . . . ?
C26 C25 C24 O2 -178.8(4) . . . . ?
C26 C25 C24 C29 1.1(7) . . . . ?
C1 C6 C5 C4 -0.3(9) . . . . ?
C65 C64 C69 C68 1.0(7) . . . . ?
C65 C66 C67 C68 -1.4(9) . . . . ?
C49 C50 C51 C52 -3.3(8) . . . . ?
C52 C47 C48 P3 -177.9(4) . . . . ?
C52 C47 C48 C49 -4.5(7) . . . . ?
C64 P3 C58 C59 31.0(5) . . . . ?
C64 P3 C58 C63 -147.6(4) . . . . ?
C64 P3 C48 C47 -155.6(4) . . . . ?
C64 P3 C48 C49 31.0(4) . . . . ?
C64 C65 C66 C67 1.0(9) . . . . ?
C64 C69 C68 C67 -1.5(8) . . . . ?
C13 C12 C17 C16 -1.0(8) . . . . ?
C13 C14 C15 C16 0.2(10) . . . . ?
C51 C52 C53 C54 -116.4(5) . . . . ?
C51 C52 C53 C55 121.5(5) . . . . ?
C51 C52 C53 C56 2.1(7) . . . . ?
C35 P2 C25 C24 85.3(4) . . . . ?
C35 P2 C25 C26 -88.1(4) . . . . ?
C35 P2 C41 C42 -136.7(4) . . . . ?
C35 P2 C41 C46 39.0(5) . . . . ?
C35 C40 C39 C38 -1.1(9) . . . . ?
C35 C36 C37 C38 0.6(9) . . . . ?
C53 C52 C51 C50 177.1(5) . . . . ?
C7 C6 C5 C4 -179.5(6) . . . . ?
C28 C29 C30 C32 123.5(6) . . . . ?
C28 C29 C30 C31 -114.5(6) . . . . ?
C28 C29 C30 C33 4.0(7) . . . . ?
C8 C7 C6 C1 60.2(7) . . . . ?
C8 C7 C6 C5 -120.7(6) . . . . ?
C18 P1 C12 C13 42.5(4) . . . . ?
C18 P1 C12 C17 -137.3(5) . . . . ?
C18 P1 C2 C1 -174.5(4) . . . . ?
C18 P1 C2 C3 11.5(5) . . . . ?
C18 C19 C20 C21 -1.8(10) . . . . ?
C18 C23 C22 C21 0.2(9) . . . . ?
C19 C18 C23 C22 -2.2(8) . . . . ?
C19 C20 C21 C22 -0.3(11) . . . . ?
C66 C65 C64 P3 177.5(4) . . . . ?
C66 C65 C64 C69 -0.7(7) . . . . ?
C29 C28 C27 C26 0.8(8) . . . . ?
C29 C28 C27 C34 -178.7(5) . . . . ?
C61 C60 C59 C58 -1.0(8) . . . . ?
C27 C28 C29 C24 -1.9(8) . . . . ?
C27 C28 C29 C30 177.4(5) . . . . ?
C69 C68 C67 C66 1.7(9) . . . . ?
C6 C1 C2 P1 -171.1(4) . . . . ?
C6 C1 C2 C3 2.9(8) . . . . ?
C23 C18 C19 C20 3.0(9) . . . . ?
C9 C7 C6 C1 -62.6(7) . . . . ?
C9 C7 C6 C5 116.4(6) . . . . ?
C60 C61 C62 C63 2.9(8) . . . . ?
C4 C3 C2 P1 171.0(4) . . . . ?
C4 C3 C2 C1 -2.8(8) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C40 C35 C36 C37 2.0(8) . . . . ?
C40 C39 C38 C37 3.7(10) . . . . ?
C36 C35 C40 C39 -1.8(9) . . . . ?
C36 C37 C38 C39 -3.5(10) . . . . ?
C44 C45 C46 C41 2.8(9) . . . . ?
C44 C43 C42 C41 0.2(8) . . . . ?
C57 C50 C51 C52 177.5(5) . . . . ?
C5 C4 C3 C2 1.2(8) . . . . ?
C20 C21 C22 C23 1.1(10) . . . . ?
C11 C4 C3 C2 -179.9(5) . . . . ?
C11 C4 C5 C6 -178.5(6) . . . . ?
U1 O3 C47 C48 43.2(10) . . . . ?
U1 O3 C47 C52 -136.9(6) . . . . ?
U1 O1 C1 C6 -137.6(7) . . . . ?
U1 O1 C1 C2 44.3(11) . . . . ?
U1 O2 C24 C25 44.4(9) . . . . ?
U1 O2 C24 C29 -135.5(6) . . . . ?
C59 C58 C63 C62 -0.2(7) . . . . ?
C42 C41 C46 C45 -2.4(8) . . . . ?
C42 C43 C44 C45 0.2(9) . . . . ?
C2 P1 C12 C13 150.7(4) . . . . ?
C2 P1 C12 C17 -29.1(5) . . . . ?
C2 P1 C18 C19 123.1(5) . . . . ?
C2 P1 C18 C23 -59.6(5) . . . . ?
C2 C1 C6 C7 177.8(5) . . . . ?
C2 C1 C6 C5 -1.3(8) . . . . ?
C17 C12 C13 C14 1.0(8) . . . . ?
C17 C16 C15 C14 -0.2(10) . . . . ?
C46 C41 C42 C43 0.9(7) . . . . ?
C46 C45 C44 C43 -1.7(9) . . . . ?
C63 C58 C59 C60 1.8(7) . . . . ?
C62 C61 C60 C59 -1.4(8) . . . . ?
C15 C16 C17 C12 0.6(10) . . . . ?
C10 C7 C6 C1 178.5(5) . . . . ?
C10 C7 C6 C5 -2.4(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 19 -5 0.0699 0.9982 18.9796 -4.9889 -0.3705 0.6972 -0.6324
-1 -19 5 0.0699 -0.9982 -18.9796 4.9889 0.3705 -0.6972 0.6324
-17 2 4 0.0859 -16.9841 2.0024 4.0053 0.3220 -0.5910 -0.7105
17 -2 -4 0.0859 16.9841 -2.0024 -4.0053 -0.3220 0.5910 0.7105
0 4 34 0.0232 0.0062 3.9868 33.9666 -0.9523 -0.2745 -0.1551
0 -4 -34 0.0232 -0.0062 -3.9868 -33.9666 0.9523 0.2745 0.1551

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_I2UL2RhI-dimer
_database_code_depnum_ccdc_archive 'CCDC 1519920'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_audit_creation_date             2015-11-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H96 I6 O4 P4 Rh2 U2'
_chemical_formula_sum            'C92 H96 I6 O4 P4 Rh2 U2'
_chemical_formula_weight         2832.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 O4 P4 U2 Rh2 I4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.06093(18)
_cell_length_b                   15.91912(19)
_cell_length_c                   19.8049(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.6036(10)
_cell_angle_gamma                90
_cell_volume                     5331.62(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33888
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.8370
_cell_measurement_theta_min      3.2210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.5370
_exptl_crystal_size_mid          0.1936
_exptl_crystal_size_min          0.1419
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  145.0000   -8.4101 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  179.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -19.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  6 omega  -95.00  -34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955 -179.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -99.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -38.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   -4.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   38.0000 -150.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0103798000
_diffrn_orient_matrix_UB_12      -0.0391352000
_diffrn_orient_matrix_UB_13      -0.0158219000
_diffrn_orient_matrix_UB_21      -0.0034459000
_diffrn_orient_matrix_UB_22      0.0195783000
_diffrn_orient_matrix_UB_23      -0.0324285000
_diffrn_orient_matrix_UB_31      0.0404994000
_diffrn_orient_matrix_UB_32      -0.0083514000
_diffrn_orient_matrix_UB_33      -0.0018712000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10824
_reflns_number_total             12211
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         12211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+8.1946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0528
_refine_special_details          ', SQUEEZE'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 519 111 ' '
2 0.500 0.500 0.000 519 111 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
U1 U 0.29454(2) 0.42230(2) 0.51882(2) 0.02023(3) Uani 1 1 d . . . . .
I1 I 0.53553(2) 0.43248(2) 0.56416(2) 0.02142(5) Uani 1 1 d . . . . .
I2 I 0.33718(2) 0.32333(2) 0.40276(2) 0.03924(6) Uani 1 1 d . . . . .
I3 I 0.14013(2) 0.32942(2) 0.52007(2) 0.04523(7) Uani 1 1 d . . . . .
Rh1 Rh 0.41103(2) 0.54011(2) 0.55578(2) 0.01511(5) Uani 1 1 d . . . . .
P1 P 0.38949(4) 0.51129(5) 0.66474(4) 0.01879(15) Uani 1 1 d . . . . .
P2 P 0.32733(4) 0.65221(5) 0.53265(4) 0.01935(15) Uani 1 1 d . . . . .
O1 O 0.35369(12) 0.35260(13) 0.60176(10) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.23720(13) 0.51913(14) 0.45645(11) 0.0270(5) Uani 1 1 d . . . . .
C1 C 0.40985(17) 0.34145(19) 0.65720(14) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.43760(17) 0.41328(19) 0.69355(15) 0.0208(6) Uani 1 1 d . . . . .
C3 C 0.49730(19) 0.4079(2) 0.74842(16) 0.0260(7) Uani 1 1 d . . . . .
H3 H 0.5155 0.4572 0.7727 0.031 Uiso 1 1 calc R . . . .
C4 C 0.5301(2) 0.3309(2) 0.76756(17) 0.0302(7) Uani 1 1 d . . . . .
C5 C 0.5006(2) 0.2602(2) 0.73171(17) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.5232 0.2072 0.7452 0.035 Uiso 1 1 calc R . . . .
C6 C 0.43927(19) 0.2620(2) 0.67670(16) 0.0251(7) Uani 1 1 d . . . . .
C7 C 0.4083(2) 0.1810(2) 0.64072(18) 0.0339(8) Uani 1 1 d . . . . .
C8 C 0.3183(3) 0.1738(3) 0.6379(2) 0.0490(11) Uani 1 1 d . . . . .
H8A H 0.3043 0.1730 0.6843 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.3001 0.1217 0.6144 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.2929 0.2220 0.6131 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.4314(3) 0.1799(3) 0.56892(19) 0.0483(11) Uani 1 1 d . . . . .
H9A H 0.4075 0.2282 0.5433 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.4125 0.1278 0.5459 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.4891 0.1831 0.5714 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.4447(3) 0.1032(2) 0.6784(2) 0.0512(11) Uani 1 1 d . . . . .
H10A H 0.5021 0.1036 0.6781 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.4222 0.0524 0.6556 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.4331 0.1040 0.7255 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.5954(3) 0.3234(3) 0.8270(2) 0.0516(11) Uani 1 1 d . . . . .
H11A H 0.6452 0.3438 0.8132 0.077 Uiso 1 1 calc GR . . . .
H11B H 0.6015 0.2645 0.8410 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.5820 0.3572 0.8652 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.4317(2) 0.5916(2) 0.72410(15) 0.0262(7) Uani 1 1 d . . . . .
C13 C 0.3895(3) 0.6300(2) 0.77095(19) 0.0438(10) Uani 1 1 d . . . . .
H13 H 0.3363 0.6140 0.7735 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4254(4) 0.6919(3) 0.8141(2) 0.0669(15) Uani 1 1 d . . . . .
H14 H 0.3966 0.7185 0.8460 0.080 Uiso 1 1 calc R . . . .
C15 C 0.5021(4) 0.7143(3) 0.8105(2) 0.0676(15) Uani 1 1 d . . . . .
H15 H 0.5265 0.7560 0.8406 0.081 Uiso 1 1 calc R . . . .
C16 C 0.5445(3) 0.6776(3) 0.7639(2) 0.0577(12) Uani 1 1 d . . . . .
H16 H 0.5977 0.6938 0.7619 0.069 Uiso 1 1 calc R . . . .
C17 C 0.5092(2) 0.6168(2) 0.72007(19) 0.0387(9) Uani 1 1 d . . . . .
H17 H 0.5378 0.5922 0.6871 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2923(2) 0.4884(2) 0.69045(18) 0.0299(7) Uani 1 1 d . . . . .
C19 C 0.2223(2) 0.4993(2) 0.6474(2) 0.0372(8) Uani 1 1 d . . . . .
H19 H 0.2231 0.5242 0.6038 0.045 Uiso 1 1 calc R . . . .
C20 C 0.1506(3) 0.4740(3) 0.6675(3) 0.0606(14) Uani 1 1 d . . . . .
H20 H 0.1030 0.4810 0.6372 0.073 Uiso 1 1 calc R . . . .
C21 C 0.1481(3) 0.4400(3) 0.7291(4) 0.078(2) Uani 1 1 d . . . . .
H21 H 0.0989 0.4234 0.7423 0.094 Uiso 1 1 calc R . . . .
C22 C 0.2166(4) 0.4291(3) 0.7732(3) 0.0773(19) Uani 1 1 d . . . . .
H22 H 0.2143 0.4049 0.8168 0.093 Uiso 1 1 calc R . . . .
C23 C 0.2897(3) 0.4533(3) 0.7546(2) 0.0516(11) Uani 1 1 d . . . . .
H23 H 0.3369 0.4458 0.7853 0.062 Uiso 1 1 calc R . . . .
C24 C 0.24013(18) 0.58867(19) 0.41696(15) 0.0225(6) Uani 1 1 d . . . . .
C25 C 0.28799(16) 0.65531(19) 0.44283(15) 0.0199(6) Uani 1 1 d . . . . .
C26 C 0.30212(18) 0.7228(2) 0.40167(16) 0.0272(7) Uani 1 1 d . . . . .
H26 H 0.3367 0.7667 0.4193 0.033 Uiso 1 1 calc R . . . .
C27 C 0.2657(2) 0.7263(2) 0.33481(17) 0.0341(8) Uani 1 1 d . . . . .
C28 C 0.2119(2) 0.6648(2) 0.31285(17) 0.0343(8) Uani 1 1 d . . . . .
H28 H 0.1844 0.6696 0.2681 0.041 Uiso 1 1 calc R . . . .
C29 C 0.1949(2) 0.5961(2) 0.35155(17) 0.0300(7) Uani 1 1 d . . . . .
C30 C 0.1285(2) 0.5340(2) 0.3262(2) 0.0446(10) Uani 1 1 d . . . . .
C31 C 0.1617(3) 0.4472(3) 0.3153(3) 0.0706(17) Uani 1 1 d . . . . .
H31A H 0.2040 0.4517 0.2865 0.106 Uiso 1 1 calc GR . . . .
H31B H 0.1196 0.4109 0.2931 0.106 Uiso 1 1 calc GR . . . .
H31C H 0.1831 0.4229 0.3594 0.106 Uiso 1 1 calc GR . . . .
C32 C 0.0837(3) 0.5632(3) 0.2576(2) 0.0637(15) Uani 1 1 d . . . . .
H32A H 0.0623 0.6197 0.2628 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.0402 0.5243 0.2432 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.1200 0.5644 0.2232 0.096 Uiso 1 1 calc GR . . . .
C33 C 0.0698(2) 0.5289(3) 0.3779(3) 0.0594(13) Uani 1 1 d . . . . .
H33A H 0.0975 0.5107 0.4220 0.089 Uiso 1 1 calc GR . . . .
H33B H 0.0282 0.4883 0.3621 0.089 Uiso 1 1 calc GR . . . .
H33C H 0.0462 0.5842 0.3827 0.089 Uiso 1 1 calc GR . . . .
C34 C 0.2834(3) 0.7985(3) 0.2901(2) 0.0532(12) Uani 1 1 d . . . . .
H34A H 0.2511 0.8471 0.2992 0.080 Uiso 1 1 calc GR . . . .
H34B H 0.2710 0.7822 0.2421 0.080 Uiso 1 1 calc GR . . . .
H34C H 0.3395 0.8132 0.2998 0.080 Uiso 1 1 calc GR . . . .
C35 C 0.37904(19) 0.7518(2) 0.54997(16) 0.0274(7) Uani 1 1 d . . . . .
C36 C 0.3378(2) 0.8278(2) 0.5407(2) 0.0388(9) Uani 1 1 d . . . . .
H36 H 0.2827 0.8275 0.5250 0.047 Uiso 1 1 calc R . . . .
C37 C 0.3765(3) 0.9028(2) 0.5543(2) 0.0495(11) Uani 1 1 d . . . . .
H37 H 0.3483 0.9542 0.5475 0.059 Uiso 1 1 calc R . . . .
C38 C 0.4568(3) 0.9037(3) 0.5779(2) 0.0520(11) Uani 1 1 d . . . . .
H38 H 0.4837 0.9556 0.5868 0.062 Uiso 1 1 calc R . . . .
C39 C 0.4971(2) 0.8297(3) 0.5881(2) 0.0468(10) Uani 1 1 d . . . . .
H39 H 0.5518 0.8303 0.6052 0.056 Uiso 1 1 calc R . . . .
C40 C 0.4588(2) 0.7537(2) 0.57382(18) 0.0330(8) Uani 1 1 d . . . . .
H40 H 0.4876 0.7027 0.5805 0.040 Uiso 1 1 calc R . . . .
C41 C 0.2387(2) 0.6750(2) 0.57345(17) 0.0302(7) Uani 1 1 d . . . . .
C42 C 0.1626(2) 0.6641(3) 0.5401(2) 0.0473(11) Uani 1 1 d . . . . .
H42 H 0.1548 0.6434 0.4947 0.057 Uiso 1 1 calc R . . . .
C43 C 0.0980(3) 0.6831(4) 0.5726(3) 0.0741(17) Uani 1 1 d . . . . .
H43 H 0.0461 0.6741 0.5500 0.089 Uiso 1 1 calc R . . . .
C44 C 0.1085(3) 0.7147(4) 0.6367(3) 0.0838(19) Uani 1 1 d . . . . .
H44 H 0.0638 0.7285 0.6584 0.101 Uiso 1 1 calc R . . . .
C45 C 0.1828(4) 0.7269(3) 0.6704(2) 0.0674(15) Uani 1 1 d . . . . .
H45 H 0.1894 0.7489 0.7154 0.081 Uiso 1 1 calc R . . . .
C46 C 0.2490(3) 0.7073(2) 0.63902(18) 0.0414(9) Uani 1 1 d . . . . .
H46 H 0.3007 0.7159 0.6624 0.050 Uiso 1 1 calc R . . . .


_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
U1 I2 2.9558(3) . ?
U1 I3 3.0239(3) . ?
U1 Rh1 2.7601(2) . ?
U1 O1 2.124(2) . ?
U1 O2 2.130(2) . ?
I1 Rh1 2.6902(3) 3_666 ?
I1 Rh1 2.7170(3) . ?
Rh1 I1 2.6903(3) 3_666 ?
Rh1 P1 2.2830(8) . ?
Rh1 P2 2.2935(8) . ?
P1 C2 1.819(3) . ?
P1 C12 1.819(3) . ?
P1 C18 1.834(3) . ?
P2 C25 1.817(3) . ?
P2 C35 1.825(3) . ?
P2 C41 1.842(3) . ?
O1 C1 1.370(3) . ?
O2 C24 1.360(4) . ?
C1 C2 1.400(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C4 C5 1.390(5) . ?
C4 C11 1.515(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(4) . ?
C6 C7 1.534(5) . ?
C7 C8 1.535(6) . ?
C7 C9 1.525(5) . ?
C7 C10 1.533(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(5) . ?
C12 C17 1.394(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(5) . ?
C18 C23 1.395(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.342(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 C29 1.423(4) . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 C28 1.372(5) . ?
C27 C34 1.507(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 C30 1.537(5) . ?
C30 C31 1.520(6) . ?
C30 C32 1.540(5) . ?
C30 C33 1.524(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.399(5) . ?
C35 C40 1.380(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.366(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(5) . ?
C41 C46 1.386(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.354(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.366(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(6) . ?
C46 H46 0.9500 . ?

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
I2 U1 I3 92.868(8) . . ?
Rh1 U1 I2 109.013(8) . . ?
Rh1 U1 I3 158.060(8) . . ?
O1 U1 I2 100.51(6) . . ?
O1 U1 I3 93.64(5) . . ?
O1 U1 Rh1 84.15(6) . . ?
O1 U1 O2 164.01(8) . . ?
O2 U1 I2 94.37(6) . . ?
O2 U1 I3 91.42(6) . . ?
O2 U1 Rh1 85.49(6) . . ?
Rh1 I1 Rh1 101.384(8) 3_666 . ?
I1 Rh1 U1 96.736(9) . . ?
I1 Rh1 U1 101.086(9) 3_666 . ?
I1 Rh1 I1 78.618(8) 3_666 . ?
P1 Rh1 U1 85.05(2) . . ?
P1 Rh1 I1 169.40(2) . 3_666 ?
P1 Rh1 I1 92.17(2) . . ?
P1 Rh1 P2 99.87(3) . . ?
P2 Rh1 U1 93.91(2) . . ?
P2 Rh1 I1 88.41(2) . 3_666 ?
P2 Rh1 I1 164.57(2) . . ?
C2 P1 Rh1 110.27(10) . . ?
C2 P1 C12 106.03(15) . . ?
C2 P1 C18 97.45(15) . . ?
C12 P1 Rh1 111.72(10) . . ?
C12 P1 C18 104.77(16) . . ?
C18 P1 Rh1 124.53(12) . . ?
C25 P2 Rh1 110.87(10) . . ?
C25 P2 C35 105.50(15) . . ?
C25 P2 C41 101.88(14) . . ?
C35 P2 Rh1 111.45(11) . . ?
C35 P2 C41 98.68(16) . . ?
C41 P2 Rh1 126.23(11) . . ?
C1 O1 U1 153.91(19) . . ?
C24 O2 U1 150.85(19) . . ?
O1 C1 C2 117.3(3) . . ?
O1 C1 C6 121.8(3) . . ?
C6 C1 C2 120.8(3) . . ?
C1 C2 P1 115.6(2) . . ?
C3 C2 P1 123.5(2) . . ?
C3 C2 C1 121.0(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C11 120.9(3) . . ?
C5 C4 C11 120.9(3) . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124.1(3) . . ?
C6 C5 H5 118.0 . . ?
C1 C6 C5 115.9(3) . . ?
C1 C6 C7 123.0(3) . . ?
C5 C6 C7 121.1(3) . . ?
C6 C7 C8 111.2(3) . . ?
C9 C7 C6 109.1(3) . . ?
C9 C7 C8 110.2(3) . . ?
C9 C7 C10 107.9(3) . . ?
C10 C7 C6 111.2(3) . . ?
C10 C7 C8 107.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 123.0(3) . . ?
C13 C12 C17 119.4(3) . . ?
C17 C12 P1 117.6(3) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P1 122.8(3) . . ?
C19 C18 C23 118.9(3) . . ?
C23 C18 P1 118.1(3) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.1(5) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
O2 C24 C25 118.2(3) . . ?
O2 C24 C29 122.3(3) . . ?
C25 C24 C29 119.5(3) . . ?
C24 C25 P2 117.5(2) . . ?
C26 C25 P2 121.7(2) . . ?
C26 C25 C24 120.8(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C34 119.5(4) . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 C34 122.4(3) . . ?
C27 C28 H28 117.7 . . ?
C27 C28 C29 124.5(3) . . ?
C29 C28 H28 117.7 . . ?
C24 C29 C30 122.1(3) . . ?
C28 C29 C24 116.1(3) . . ?
C28 C29 C30 121.7(3) . . ?
C29 C30 C32 110.6(4) . . ?
C31 C30 C29 111.0(3) . . ?
C31 C30 C32 107.5(3) . . ?
C31 C30 C33 109.7(4) . . ?
C33 C30 C29 109.6(3) . . ?
C33 C30 C32 108.4(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P2 120.3(3) . . ?
C40 C35 P2 120.9(3) . . ?
C40 C35 C36 118.8(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.5(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 P2 122.5(3) . . ?
C46 C41 P2 118.3(3) . . ?
C46 C41 C42 119.2(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 119.4(4) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?

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
U1 O1 C1 C2 27.1(6) . . . . ?
U1 O1 C1 C6 -152.3(3) . . . . ?
U1 O2 C24 C25 -49.9(5) . . . . ?
U1 O2 C24 C29 131.6(4) . . . . ?
Rh1 P1 C2 C1 -62.9(2) . . . . ?
Rh1 P1 C2 C3 118.0(2) . . . . ?
Rh1 P1 C12 C13 130.3(3) . . . . ?
Rh1 P1 C12 C17 -47.6(3) . . . . ?
Rh1 P1 C18 C19 -10.1(4) . . . . ?
Rh1 P1 C18 C23 165.4(3) . . . . ?
Rh1 P2 C25 C24 63.9(2) . . . . ?
Rh1 P2 C25 C26 -118.6(2) . . . . ?
Rh1 P2 C35 C36 -178.4(3) . . . . ?
Rh1 P2 C35 C40 0.1(3) . . . . ?
Rh1 P2 C41 C42 -107.0(3) . . . . ?
Rh1 P2 C41 C46 75.5(3) . . . . ?
P1 C2 C3 C4 179.2(3) . . . . ?
P1 C12 C13 C14 -179.0(3) . . . . ?
P1 C12 C17 C16 -179.9(3) . . . . ?
P1 C18 C19 C20 174.3(3) . . . . ?
P1 C18 C23 C22 -174.9(4) . . . . ?
P2 C25 C26 C27 -174.6(2) . . . . ?
P2 C35 C36 C37 179.5(3) . . . . ?
P2 C35 C40 C39 -178.7(3) . . . . ?
P2 C41 C42 C43 -179.1(4) . . . . ?
P2 C41 C46 C45 178.5(3) . . . . ?
O1 C1 C2 P1 4.0(3) . . . . ?
O1 C1 C2 C3 -176.8(3) . . . . ?
O1 C1 C6 C5 175.8(3) . . . . ?
O1 C1 C6 C7 -3.5(5) . . . . ?
O2 C24 C25 P2 -11.5(4) . . . . ?
O2 C24 C25 C26 170.9(3) . . . . ?
O2 C24 C29 C28 -171.1(3) . . . . ?
O2 C24 C29 C30 11.5(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C6 C7 C8 -53.9(4) . . . . ?
C1 C6 C7 C9 67.9(4) . . . . ?
C1 C6 C7 C10 -173.3(3) . . . . ?
C2 P1 C12 C13 -109.5(3) . . . . ?
C2 P1 C12 C17 72.6(3) . . . . ?
C2 P1 C18 C19 -131.1(3) . . . . ?
C2 P1 C18 C23 44.5(3) . . . . ?
C2 C1 C6 C5 -3.5(4) . . . . ?
C2 C1 C6 C7 177.1(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C2 C3 C4 C11 179.8(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 2.2(5) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
C5 C6 C7 C8 126.8(3) . . . . ?
C5 C6 C7 C9 -111.4(4) . . . . ?
C5 C6 C7 C10 7.4(5) . . . . ?
C6 C1 C2 P1 -176.7(2) . . . . ?
C6 C1 C2 C3 2.5(4) . . . . ?
C11 C4 C5 C6 179.0(4) . . . . ?
C12 P1 C2 C1 176.0(2) . . . . ?
C12 P1 C2 C3 -3.1(3) . . . . ?
C12 P1 C18 C19 120.1(3) . . . . ?
C12 P1 C18 C23 -64.3(3) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C13 C12 C17 C16 2.1(6) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C15 C16 C17 C12 -1.5(7) . . . . ?
C17 C12 C13 C14 -1.2(6) . . . . ?
C18 P1 C2 C1 68.2(3) . . . . ?
C18 P1 C2 C3 -110.9(3) . . . . ?
C18 P1 C12 C13 -7.1(3) . . . . ?
C18 P1 C12 C17 175.1(3) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 C18 C23 C22 0.8(6) . . . . ?
C19 C20 C21 C22 -0.4(8) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C21 C22 C23 C18 -0.2(7) . . . . ?
C23 C18 C19 C20 -1.2(6) . . . . ?
C24 C25 C26 C27 2.8(5) . . . . ?
C24 C29 C30 C31 -67.4(5) . . . . ?
C24 C29 C30 C32 173.4(4) . . . . ?
C24 C29 C30 C33 54.0(4) . . . . ?
C25 P2 C35 C36 61.2(3) . . . . ?
C25 P2 C35 C40 -120.3(3) . . . . ?
C25 P2 C41 C42 20.3(4) . . . . ?
C25 P2 C41 C46 -157.2(3) . . . . ?
C25 C24 C29 C28 10.5(5) . . . . ?
C25 C24 C29 C30 -167.0(3) . . . . ?
C25 C26 C27 C28 4.5(5) . . . . ?
C25 C26 C27 C34 -178.2(3) . . . . ?
C26 C27 C28 C29 -4.3(5) . . . . ?
C27 C28 C29 C24 -3.2(5) . . . . ?
C27 C28 C29 C30 174.2(4) . . . . ?
C28 C29 C30 C31 115.4(4) . . . . ?
C28 C29 C30 C32 -3.9(5) . . . . ?
C28 C29 C30 C33 -123.3(4) . . . . ?
C29 C24 C25 P2 167.0(2) . . . . ?
C29 C24 C25 C26 -10.5(4) . . . . ?
C34 C27 C28 C29 178.5(4) . . . . ?
C35 P2 C25 C24 -175.3(2) . . . . ?
C35 P2 C25 C26 2.2(3) . . . . ?
C35 P2 C41 C42 128.2(3) . . . . ?
C35 P2 C41 C46 -49.3(3) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C35 C40 C39 -0.2(6) . . . . ?
C36 C37 C38 C39 -0.6(7) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C38 C39 C40 C35 -1.0(7) . . . . ?
C40 C35 C36 C37 1.0(6) . . . . ?
C41 P2 C25 C24 -72.7(3) . . . . ?
C41 P2 C25 C26 104.8(3) . . . . ?
C41 P2 C35 C36 -43.7(3) . . . . ?
C41 P2 C35 C40 134.7(3) . . . . ?
C41 C42 C43 C44 1.7(8) . . . . ?
C42 C41 C46 C45 0.9(6) . . . . ?
C42 C43 C44 C45 -1.0(10) . . . . ?
C43 C44 C45 C46 0.3(9) . . . . ?
C44 C45 C46 C41 -0.2(7) . . . . ?
C46 C41 C42 C43 -1.7(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 17 -18 0.0710 0.0053 16.9851 -17.9812 -0.3803 0.9156 -0.1080
0 -17 18 0.0710 -0.0053 -16.9851 17.9812 0.3803 -0.9156 0.1080
-24 2 8 0.2503 -23.9970 2.0003 8.0138 0.0440 -0.1380 -1.0036
24 -2 -8 0.2503 23.9970 -2.0003 -8.0138 -0.0440 0.1380 1.0036
1 17 19 0.0876 0.9707 16.9706 19.0001 -0.9748 -0.2872 -0.1380
-1 -17 -19 0.0876 -0.9707 -16.9706 -19.0001 0.9748 0.2872 0.1380

_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
