#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:00:12 +0300 (Sat, 06 May 2017) $
#$Revision: 196400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041935.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041935
loop_
_publ_author_name
'Hlina, J. A.'
'Wells, J. A. L.'
'Pankhurst, J. R.'
'Love, Jason B.'
'Arnold, P. L.'
_publ_section_title
;
 Uranium rhodium bonding in heterometallic complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5540
_journal_page_last               5545
_journal_paper_doi               10.1039/c6dt04570g
_journal_volume                  46
_journal_year                    2017
_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_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6036(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.06093(18)
_cell_length_b                   15.91912(19)
_cell_length_c                   19.8049(2)
_cell_measurement_reflns_used    33888
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.8370
_cell_measurement_theta_min      3.2210
_cell_volume                     5331.62(10)
_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)'
_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_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_source                   'Enhance (Mo) X-ray Source'
_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_crystal_colour            green
_exptl_crystal_density_diffrn    1.765
_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
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.095
_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_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0227
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10824
_reflns_number_total             12211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04570g2.cif
_cod_data_source_block           2_I2UL2RhI-dimer
_cod_depositor_comments
'Adding full bibliography for 7041933--7041935.cif.'
_cod_database_code               7041935
_chemical_oxdiff_formula         'C100 H100 O4 P4 U2 Rh2 I4'
_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.
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_platon_squeeze_void_probe_radius 1.20
_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)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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
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'
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
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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)
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 ' '
