#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002516.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_7002516
loop_
_publ_author_name
'Blagg, Robin J.'
'Adams, Christopher J.'
'Charmant, Jonathan P. H.'
'Connelly, Neil G.'
'Haddow, Mairi F.'
'Hamilton, Alex'
'Knight, James'
'Orpen, A. Guy'
'Ridgway, Benjamin M.'
_publ_section_title
;
 A novel route to rhodaboratranes [Rh(CO)(PR3){B(taz)3}]+via the redox
 activation of scorpionate complexes [RhLL′Tt]
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8724
_journal_page_last               8736
_journal_paper_doi               10.1039/b910108j
_journal_year                    2009
_chemical_formula_moiety         'B2 N18 P Rh2 S6, 2(F6 P), 4(C H2 Cl)'
_chemical_formula_sum            'C52 H89 B2 Cl8 F12 N18 P3 Rh2 S6'
_chemical_formula_weight         1990.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.85(3)
_cell_angle_beta                 101.11(3)
_cell_angle_gamma                107.75(3)
_cell_formula_units_Z            2
_cell_length_a                   13.412(3)
_cell_length_b                   14.307(3)
_cell_length_c                   24.049(5)
_cell_measurement_reflns_used    10882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.399
_cell_measurement_theta_min      2.378
_cell_volume                     4299.2(18)
_computing_cell_refinement       'Bruker SMART V5.628 (Bruker, 2005)'
_computing_data_collection       'Bruker SMART V5.628 (Bruker, 2005)'
_computing_data_reduction        'Bruker SAINT V7.06A (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL V6.14 (Bruker AXS, 2003)'
_computing_publication_material  'Bruker SHELXTL V6.14 (Bruker AXS, 2003)'
_computing_structure_refinement  'SHELXL V6.12 (Bruker 2001)'
_computing_structure_solution    'SHELXS V6.12 (Bruker 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.5
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49319
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.87
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.850000
_exptl_absorpt_correction_T_min  0.755208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Bruker AXS 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         5.603
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         19642
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0803P)²+4.5935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                15817
_reflns_number_total             19642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910108j.txt
_cod_data_source_block           14++
_cod_original_cell_volume        4299.3(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.19058(2) 0.30729(2) 0.281598(13) 0.01232(9) Uani 1 1 d . . .
Rh2 Rh -0.05648(3) 0.34836(2) 0.227140(14) 0.01525(9) Uani 1 1 d . . .
P1 P 0.30851(9) 0.34227(8) 0.37123(4) 0.0153(2) Uani 1 1 d . . .
S1 S 0.07957(8) 0.30934(7) 0.18984(4) 0.0142(2) Uani 1 1 d . . .
S2 S 0.04200(8) 0.30269(8) 0.32344(4) 0.0169(2) Uani 1 1 d . . .
S3 S 0.32233(8) 0.28513(8) 0.23445(4) 0.0166(2) Uani 1 1 d . . .
S4 S 0.07645(9) 0.50666(8) 0.24019(4) 0.0192(2) Uani 1 1 d . . .
S5 S -0.16855(10) 0.40473(9) 0.27421(5) 0.0241(2) Uani 1 1 d . . .
S6 S -0.19013(9) 0.19489(8) 0.19709(5) 0.0210(2) Uani 1 1 d . . .
N1 N 0.0636(3) 0.1227(2) 0.21188(15) 0.0155(7) Uani 1 1 d . . .
N2 N 0.0223(3) 0.0256(3) 0.18889(15) 0.0197(7) Uani 1 1 d . . .
N3 N -0.0152(3) 0.1273(3) 0.12575(14) 0.0166(7) Uani 1 1 d . . .
N4 N 0.0589(3) 0.1203(3) 0.31514(15) 0.0172(7) Uani 1 1 d . . .
N5 N 0.0184(3) 0.0248(3) 0.33110(16) 0.0242(8) Uani 1 1 d . . .
N6 N -0.0638(3) 0.1233(3) 0.36051(16) 0.0242(8) Uani 1 1 d . . .
N7 N 0.2292(3) 0.1174(3) 0.27803(15) 0.0168(7) Uani 1 1 d . . .
N8 N 0.2371(3) 0.0244(3) 0.28888(15) 0.0215(8) Uani 1 1 d . . .
N9 N 0.3717(3) 0.1103(3) 0.25060(15) 0.0218(8) Uani 1 1 d . . .
N10 N -0.0293(3) 0.4732(3) 0.13100(14) 0.0165(7) Uani 1 1 d . . .
N11 N -0.0309(3) 0.5124(3) 0.07832(15) 0.0183(7) Uani 1 1 d . . .
N12 N 0.1081(3) 0.6042(3) 0.14287(15) 0.0192(7) Uani 1 1 d . . .
N13 N -0.1960(3) 0.4572(3) 0.16770(15) 0.0180(7) Uani 1 1 d . . .
N14 N -0.2495(3) 0.5087(3) 0.13045(16) 0.0211(8) Uani 1 1 d . . .
N15 N -0.2903(3) 0.5120(3) 0.21563(17) 0.0238(8) Uani 1 1 d . . .
N16 N -0.1926(3) 0.3112(3) 0.11009(15) 0.0173(7) Uani 1 1 d . . .
N17 N -0.2508(3) 0.3154(3) 0.05562(15) 0.0192(7) Uani 1 1 d . . .
N18 N -0.3196(3) 0.1719(3) 0.08945(16) 0.0210(8) Uani 1 1 d . . .
B1 B 0.1328(4) 0.1540(3) 0.2732(2) 0.0161(9) Uani 1 1 d . . .
B2 B -0.1227(4) 0.3999(4) 0.1522(2) 0.0167(9) Uani 1 1 d . . .
C1 C 0.0411(3) 0.1827(3) 0.17399(17) 0.0155(8) Uani 1 1 d . . .
C2 C -0.0249(3) 0.0306(3) 0.13624(19) 0.0194(9) Uani 1 1 d . . .
C3 C -0.0805(4) -0.0561(3) 0.0947(2) 0.0259(10) Uani 1 1 d . . .
H3A H -0.0999 -0.1156 0.1150 0.039 Uiso 1 1 calc R . .
H3B H -0.0330 -0.0626 0.0696 0.039 Uiso 1 1 calc R . .
H3C H -0.1455 -0.0472 0.0719 0.039 Uiso 1 1 calc R . .
C4 C -0.0439(4) 0.1649(3) 0.07043(17) 0.0203(9) Uani 1 1 d . . .
H4A H -0.0523 0.2304 0.0764 0.024 Uiso 1 1 calc R . .
H4B H -0.1131 0.1200 0.0491 0.024 Uiso 1 1 calc R . .
C5 C 0.0419(4) 0.1730(4) 0.0360(2) 0.0275(10) Uani 1 1 d . . .
H5A H 0.1101 0.2186 0.0568 0.041 Uiso 1 1 calc R . .
H5B H 0.0212 0.1978 -0.0008 0.041 Uiso 1 1 calc R . .
H5C H 0.0499 0.1080 0.0299 0.041 Uiso 1 1 calc R . .
C6 C 0.0088(3) 0.1781(3) 0.33243(17) 0.0190(9) Uani 1 1 d . . .
C7 C -0.0547(4) 0.0303(4) 0.3584(2) 0.0291(11) Uani 1 1 d . . .
C8 C -0.1205(5) -0.0540(4) 0.3851(3) 0.0473(16) Uani 1 1 d . . .
H8A H -0.1963 -0.0680 0.3676 0.071 Uiso 1 1 calc R . .
H8B H -0.1093 -0.0369 0.4260 0.071 Uiso 1 1 calc R . .
H8C H -0.0988 -0.1124 0.3793 0.071 Uiso 1 1 calc R . .
C9 C -0.1381(4) 0.1581(4) 0.3874(2) 0.0326(11) Uani 1 1 d . . .
H9A H -0.1009 0.2259 0.4049 0.039 Uiso 1 1 calc R . .
H9B H -0.1590 0.1154 0.4179 0.039 Uiso 1 1 calc R . .
C10 C -0.2368(5) 0.1571(5) 0.3450(2) 0.0382(13) Uani 1 1 d . . .
H10A H -0.2164 0.1994 0.3148 0.057 Uiso 1 1 calc R . .
H10B H -0.2833 0.1815 0.3642 0.057 Uiso 1 1 calc R . .
H10C H -0.2753 0.0896 0.3286 0.057 Uiso 1 1 calc R . .
C11 C 0.3095(3) 0.1683(3) 0.25427(17) 0.0163(8) Uani 1 1 d . . .
C12 C 0.3233(4) 0.0230(3) 0.27216(18) 0.0244(10) Uani 1 1 d . . .
C13 C 0.3669(5) -0.0614(4) 0.2764(2) 0.0352(13) Uani 1 1 d . . .
H13A H 0.4392 -0.0401 0.3002 0.053 Uiso 1 1 calc R . .
H13B H 0.3696 -0.0846 0.2384 0.053 Uiso 1 1 calc R . .
H13C H 0.3206 -0.1149 0.2935 0.053 Uiso 1 1 calc R . .
C14 C 0.4637(4) 0.1328(4) 0.2219(2) 0.0275(10) Uani 1 1 d . . .
H14A H 0.4388 0.1441 0.1818 0.033 Uiso 1 1 calc R . .
H14B H 0.4890 0.0747 0.2218 0.033 Uiso 1 1 calc R . .
C15 C 0.5569(5) 0.2212(6) 0.2487(3) 0.057(2) Uani 1 1 d . . .
H15A H 0.5360 0.2810 0.2437 0.085 Uiso 1 1 calc R . .
H15B H 0.6174 0.2261 0.2305 0.085 Uiso 1 1 calc R . .
H15C H 0.5778 0.2140 0.2894 0.085 Uiso 1 1 calc R . .
C16 C 0.0531(3) 0.5292(3) 0.16972(18) 0.0156(8) Uani 1 1 d . . .
C17 C 0.0540(4) 0.5901(3) 0.08688(18) 0.0183(8) Uani 1 1 d . . .
C18 C 0.0894(4) 0.6558(3) 0.04213(19) 0.0238(10) Uani 1 1 d . . .
H18A H 0.1616 0.6571 0.0390 0.036 Uiso 1 1 calc R . .
H18B H 0.0899 0.7225 0.0523 0.036 Uiso 1 1 calc R . .
H18C H 0.0400 0.6308 0.0056 0.036 Uiso 1 1 calc R . .
C19 C 0.2065(4) 0.6846(3) 0.1693(2) 0.0275(10) Uani 1 1 d . . .
H19A H 0.2048 0.6988 0.2095 0.033 Uiso 1 1 calc R . .
H19B H 0.2081 0.7450 0.1494 0.033 Uiso 1 1 calc R . .
C20 C 0.3066(4) 0.6588(5) 0.1669(3) 0.0451(15) Uani 1 1 d . . .
H20A H 0.3071 0.6012 0.1883 0.068 Uiso 1 1 calc R . .
H20B H 0.3695 0.7146 0.1837 0.068 Uiso 1 1 calc R . .
H20C H 0.3082 0.6440 0.1273 0.068 Uiso 1 1 calc R . .
C21 C -0.2202(3) 0.4598(3) 0.21868(19) 0.0189(8) Uani 1 1 d . . .
C22 C -0.3049(4) 0.5404(3) 0.16091(19) 0.0219(9) Uani 1 1 d . . .
C23 C -0.3753(4) 0.6003(4) 0.1398(2) 0.0325(11) Uani 1 1 d . . .
H23A H -0.3739 0.6112 0.0998 0.049 Uiso 1 1 calc R . .
H23B H -0.3498 0.6638 0.1623 0.049 Uiso 1 1 calc R . .
H23C H -0.4488 0.5653 0.1433 0.049 Uiso 1 1 calc R . .
C24 C -0.3351(4) 0.5360(4) 0.2631(2) 0.0325(12) Uani 1 1 d . . .
H24A H -0.3530 0.4781 0.2857 0.039 Uiso 1 1 calc R . .
H24B H -0.4021 0.5510 0.2479 0.039 Uiso 1 1 calc R . .
C25 C -0.2589(6) 0.6215(6) 0.3006(3) 0.059(2) Uani 1 1 d . . .
H25A H -0.1922 0.6072 0.3154 0.089 Uiso 1 1 calc R . .
H25B H -0.2904 0.6342 0.3323 0.089 Uiso 1 1 calc R . .
H25C H -0.2437 0.6797 0.2788 0.089 Uiso 1 1 calc R . .
C26 C -0.2354(3) 0.2254(3) 0.13014(19) 0.0194(9) Uani 1 1 d . . .
C27 C -0.3253(4) 0.2299(3) 0.04473(19) 0.0218(9) Uani 1 1 d . . .
C28 C -0.4096(4) 0.1994(4) -0.0085(2) 0.0284(10) Uani 1 1 d . . .
H28A H -0.4022 0.2544 -0.0329 0.043 Uiso 1 1 calc R . .
H28B H -0.4804 0.1807 0.0011 0.043 Uiso 1 1 calc R . .
H28C H -0.4012 0.1431 -0.0287 0.043 Uiso 1 1 calc R . .
C29 C -0.3888(4) 0.0720(3) 0.0941(2) 0.0283(10) Uani 1 1 d . . .
H29A H -0.4585 0.0603 0.0676 0.034 Uiso 1 1 calc R . .
H29B H -0.4021 0.0664 0.1332 0.034 Uiso 1 1 calc R . .
C30 C -0.3399(4) -0.0061(4) 0.0805(2) 0.0297(11) Uani 1 1 d . . .
H30A H -0.3268 -0.0011 0.0418 0.045 Uiso 1 1 calc R . .
H30B H -0.3892 -0.0715 0.0835 0.045 Uiso 1 1 calc R . .
H30C H -0.2721 0.0037 0.1075 0.045 Uiso 1 1 calc R . .
C31 C 0.3607(4) 0.4789(3) 0.37270(18) 0.0184(8) Uani 1 1 d . . .
H31 H 0.4207 0.5026 0.4066 0.022 Uiso 1 1 calc R . .
C32 C 0.4064(4) 0.5107(3) 0.3196(2) 0.0247(10) Uani 1 1 d . . .
H32A H 0.4613 0.4789 0.3164 0.030 Uiso 1 1 calc R . .
H32B H 0.3485 0.4890 0.2853 0.030 Uiso 1 1 calc R . .
C33 C 0.4567(5) 0.6232(3) 0.3232(2) 0.0340(12) Uani 1 1 d . . .
H33A H 0.5176 0.6445 0.3562 0.041 Uiso 1 1 calc R . .
H33B H 0.4844 0.6427 0.2884 0.041 Uiso 1 1 calc R . .
C34 C 0.3739(5) 0.6732(4) 0.3295(3) 0.0431(15) Uani 1 1 d . . .
H34A H 0.3162 0.6561 0.2949 0.052 Uiso 1 1 calc R . .
H34B H 0.4079 0.7455 0.3332 0.052 Uiso 1 1 calc R . .
C35 C 0.3259(5) 0.6412(4) 0.3815(3) 0.0396(14) Uani 1 1 d . . .
H35A H 0.2704 0.6727 0.3837 0.048 Uiso 1 1 calc R . .
H35B H 0.3826 0.6637 0.4163 0.048 Uiso 1 1 calc R . .
C36 C 0.2760(4) 0.5286(3) 0.3788(2) 0.0259(10) Uani 1 1 d . . .
H36A H 0.2489 0.5097 0.4138 0.031 Uiso 1 1 calc R . .
H36B H 0.2150 0.5064 0.3459 0.031 Uiso 1 1 calc R . .
C37 C 0.2503(4) 0.3238(3) 0.43562(17) 0.0199(9) Uani 1 1 d . . .
H37 H 0.1897 0.3518 0.4273 0.024 Uiso 1 1 calc R . .
C38 C 0.3208(4) 0.3814(4) 0.49150(19) 0.0281(11) Uani 1 1 d . . .
H38A H 0.3761 0.3505 0.5068 0.034 Uiso 1 1 calc R . .
H38B H 0.3573 0.4500 0.4841 0.034 Uiso 1 1 calc R . .
C39 C 0.2504(5) 0.3813(4) 0.5352(2) 0.0346(12) Uani 1 1 d . . .
H39A H 0.2964 0.4161 0.5715 0.042 Uiso 1 1 calc R . .
H39B H 0.1995 0.4174 0.5211 0.042 Uiso 1 1 calc R . .
C40 C 0.1876(5) 0.2761(4) 0.5462(2) 0.0327(12) Uani 1 1 d . . .
H40A H 0.2381 0.2433 0.5658 0.039 Uiso 1 1 calc R . .
H40B H 0.1381 0.2791 0.5713 0.039 Uiso 1 1 calc R . .
C41 C 0.1238(4) 0.2157(4) 0.4906(2) 0.0293(11) Uani 1 1 d . . .
H41A H 0.0668 0.2434 0.4734 0.035 Uiso 1 1 calc R . .
H41B H 0.0892 0.1470 0.4986 0.035 Uiso 1 1 calc R . .
C42 C 0.1974(4) 0.2167(3) 0.44856(18) 0.0226(9) Uani 1 1 d . . .
H42A H 0.1551 0.1771 0.4129 0.027 Uiso 1 1 calc R . .
H42B H 0.2533 0.1873 0.4652 0.027 Uiso 1 1 calc R . .
C43 C 0.4303(4) 0.3031(3) 0.38318(18) 0.0205(9) Uani 1 1 d . . .
H43 H 0.4478 0.2968 0.3450 0.025 Uiso 1 1 calc R . .
C44 C 0.5310(4) 0.3758(4) 0.4208(2) 0.0299(11) Uani 1 1 d . . .
H44A H 0.5176 0.3845 0.4593 0.036 Uiso 1 1 calc R . .
H44B H 0.5466 0.4407 0.4046 0.036 Uiso 1 1 calc R . .
C45 C 0.6285(4) 0.3383(4) 0.4251(2) 0.0357(12) Uani 1 1 d . . .
H45A H 0.6463 0.3359 0.3871 0.043 Uiso 1 1 calc R . .
H45B H 0.6911 0.3848 0.4510 0.043 Uiso 1 1 calc R . .
C46 C 0.6058(4) 0.2359(4) 0.4472(2) 0.0302(11) Uani 1 1 d . . .
H46A H 0.6683 0.2125 0.4478 0.036 Uiso 1 1 calc R . .
H46B H 0.5947 0.2394 0.4866 0.036 Uiso 1 1 calc R . .
C47 C 0.5063(4) 0.1631(4) 0.4095(2) 0.0289(11) Uani 1 1 d . . .
H47A H 0.4911 0.0979 0.4254 0.035 Uiso 1 1 calc R . .
H47B H 0.5195 0.1552 0.3709 0.035 Uiso 1 1 calc R . .
C48 C 0.4100(4) 0.2003(3) 0.4062(2) 0.0240(10) Uani 1 1 d . . .
H48A H 0.3940 0.2033 0.4446 0.029 Uiso 1 1 calc R . .
H48B H 0.3468 0.1532 0.3811 0.029 Uiso 1 1 calc R . .
P2 P 0.75781(9) 0.03350(8) 0.91006(5) 0.0197(2) Uani 1 1 d D . .
F1 F 0.6799(3) 0.0695(3) 0.86249(14) 0.0435(8) Uani 1 1 d D . .
F2 F 0.8355(2) -0.0020(2) 0.95808(12) 0.0310(6) Uani 1 1 d D . .
F3 F 0.8596(2) 0.1090(2) 0.89166(13) 0.0346(7) Uani 1 1 d D . .
F4 F 0.6554(2) -0.0417(2) 0.92801(13) 0.0328(7) Uani 1 1 d D . .
F5 F 0.7568(2) 0.1164(2) 0.95535(12) 0.0308(6) Uani 1 1 d D . .
F6 F 0.7596(2) -0.0509(2) 0.86573(12) 0.0338(7) Uani 1 1 d D . .
P3 P 0.58926(18) 0.90123(17) 0.42402(9) 0.0193(4) Uani 0.50 1 d PD A 1
F7 F 0.4657(4) 0.8825(5) 0.3967(2) 0.0352(14) Uani 0.50 1 d PD A 1
F8 F 0.7123(4) 0.9195(4) 0.4521(2) 0.0305(12) Uani 0.50 1 d PD A 1
F9 F 0.6067(6) 0.8581(5) 0.3653(2) 0.0409(11) Uani 0.50 1 d PD A 1
F10 F 0.5782(6) 0.9468(5) 0.4816(2) 0.0409(11) Uani 0.50 1 d PD A 1
F11 F 0.6206(5) 1.0077(4) 0.4015(3) 0.0426(16) Uani 0.50 1 d PD A 1
F12 F 0.5603(5) 0.7922(4) 0.4452(2) 0.0325(13) Uani 0.50 1 d PD A 1
C54 C 0.6748(11) 0.9301(13) 0.2395(6) 0.046(3) Uani 0.50 1 d P B 1
H54A H 0.6941 1.0022 0.2371 0.056 Uiso 0.50 1 calc PR B 1
H54B H 0.6694 0.9164 0.2792 0.056 Uiso 0.50 1 calc PR B 1
Cl9 Cl 0.7751(3) 0.8899(4) 0.22233(19) 0.0787(15) Uani 0.50 1 d P B 1
Cl10 Cl 0.5480(4) 0.8725(5) 0.1938(3) 0.074(2) Uani 0.50 1 d P B 1
P4 P 0.6586(3) 0.8724(3) 0.23907(16) 0.0421(8) Uani 0.50 1 d PD C 2
F13 F 0.5772(7) 0.7642(6) 0.2266(4) 0.085(3) Uani 0.50 1 d PD C 2
F14 F 0.7529(8) 0.9757(6) 0.2553(5) 0.081(3) Uani 0.50 1 d PD C 2
F15 F 0.6201(7) 0.8869(7) 0.2964(3) 0.064(2) Uani 0.50 1 d PD C 2
F16 F 0.7002(8) 0.8557(6) 0.1825(4) 0.065(2) Uani 0.50 1 d PD C 2
F17 F 0.5793(10) 0.9224(12) 0.2055(5) 0.095(6) Uani 0.50 1 d PD C 2
F18 F 0.7431(8) 0.8254(7) 0.2729(4) 0.085(3) Uani 0.50 1 d PD C 2
C50 C 0.2178(7) 0.9447(6) 0.4242(4) 0.032(2) Uani 0.50 1 d PD D 2
H50A H 0.1878 0.9595 0.3857 0.039 Uiso 0.50 1 calc PR D 2
H50B H 0.2607 1.0082 0.4459 0.039 Uiso 0.50 1 calc PR D 2
Cl3 Cl 0.3010(3) 0.8780(2) 0.41815(11) 0.0395(6) Uani 0.50 1 d PD D 2
Cl4 Cl 0.1145(2) 0.8904(2) 0.45643(9) 0.0415(7) Uani 0.50 1 d PD D 2
C49 C 0.2472(4) 0.4734(4) 0.0038(2) 0.0273(10) Uani 1 1 d . . .
H49A H 0.2271 0.4155 -0.0239 0.033 Uiso 1 1 calc R . .
H49B H 0.2169 0.5231 -0.0144 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.19283(10) 0.43716(9) 0.06518(5) 0.0321(3) Uani 1 1 d . . .
Cl2 Cl 0.38855(10) 0.52333(11) 0.02235(6) 0.0402(3) Uani 1 1 d . . .
C51 C 0.6421(4) 0.7293(4) 0.9229(2) 0.0279(10) Uani 1 1 d . . .
H51A H 0.6733 0.7911 0.9057 0.033 Uiso 1 1 calc R . .
H51B H 0.6738 0.6798 0.9115 0.033 Uiso 1 1 calc R . .
Cl5 Cl 0.50207(11) 0.68662(11) 0.89693(6) 0.0385(3) Uani 1 1 d . . .
Cl6 Cl 0.67506(11) 0.75107(10) 0.99848(6) 0.0344(3) Uani 1 1 d . . .
C52 C 0.0158(10) 0.8187(5) 0.2432(4) 0.118(5) Uani 1 1 d . . .
H52A H 0.0746 0.8657 0.2289 0.142 Uiso 1 1 calc R . .
H52B H -0.0291 0.8557 0.2550 0.142 Uiso 1 1 calc R . .
Cl7 Cl -0.06189(12) 0.72861(10) 0.18858(7) 0.0435(3) Uani 1 1 d . . .
Cl8 Cl 0.0697(3) 0.76662(14) 0.30168(10) 0.1080(11) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Rh1 P1 103.27(13) . . ?
B1 Rh1 S3 83.90(14) . . ?
P1 Rh1 S3 93.02(4) . . ?
B1 Rh1 S2 87.21(14) . . ?
P1 Rh1 S2 91.68(4) . . ?
S3 Rh1 S2 170.70(4) . . ?
B1 Rh1 S1 88.99(13) . . ?
P1 Rh1 S1 167.72(4) . . ?
S3 Rh1 S1 88.82(4) . . ?
S2 Rh1 S1 88.29(4) . . ?
B2 Rh2 S5 88.52(13) . . ?
B2 Rh2 S6 86.71(14) . . ?
S5 Rh2 S6 92.39(5) . . ?
B2 Rh2 S1 95.77(13) . . ?
S5 Rh2 S1 170.94(4) . . ?
S6 Rh2 S1 95.81(4) . . ?
B2 Rh2 S4 84.68(14) . . ?
S5 Rh2 S4 92.43(5) . . ?
S6 Rh2 S4 170.01(4) . . ?
S1 Rh2 S4 80.07(4) . . ?
B2 Rh2 S2 173.80(14) . . ?
S5 Rh2 S2 91.38(4) . . ?
S6 Rh2 S2 99.49(5) . . ?
S1 Rh2 S2 83.50(4) . . ?
S4 Rh2 S2 89.13(5) . . ?
C37 P1 C43 108.9(2) . . ?
C37 P1 C31 102.30(19) . . ?
C43 P1 C31 104.3(2) . . ?
C37 P1 Rh1 118.23(15) . . ?
C43 P1 Rh1 120.04(15) . . ?
C31 P1 Rh1 99.80(15) . . ?
C1 S1 Rh2 108.98(14) . . ?
C1 S1 Rh1 94.79(14) . . ?
Rh2 S1 Rh1 95.21(4) . . ?
C6 S2 Rh1 94.55(16) . . ?
C6 S2 Rh2 114.87(15) . . ?
Rh1 S2 Rh2 89.86(4) . . ?
C11 S3 Rh1 94.85(15) . . ?
C16 S4 Rh2 94.72(15) . . ?
C21 S5 Rh2 96.64(15) . . ?
C26 S6 Rh2 96.16(16) . . ?
C1 N1 N2 110.7(3) . . ?
C1 N1 B1 125.8(3) . . ?
N2 N1 B1 123.4(3) . . ?
C2 N2 N1 104.8(3) . . ?
C1 N3 C2 106.9(3) . . ?
C1 N3 C4 125.6(4) . . ?
C2 N3 C4 126.8(4) . . ?
C6 N4 N5 110.6(4) . . ?
C6 N4 B1 120.9(3) . . ?
N5 N4 B1 127.3(4) . . ?
C7 N5 N4 103.9(4) . . ?
C6 N6 C7 105.9(4) . . ?
C6 N6 C9 126.2(4) . . ?
C7 N6 C9 127.9(4) . . ?
C11 N7 N8 110.4(3) . . ?
C11 N7 B1 117.5(3) . . ?
N8 N7 B1 129.3(4) . . ?
C12 N8 N7 104.6(4) . . ?
C11 N9 C12 105.9(4) . . ?
C11 N9 C14 125.8(4) . . ?
C12 N9 C14 127.8(4) . . ?
C16 N10 N11 110.8(3) . . ?
C16 N10 B2 118.0(3) . . ?
N11 N10 B2 128.1(3) . . ?
C17 N11 N10 104.3(3) . . ?
C16 N12 C17 106.2(4) . . ?
C16 N12 C19 126.0(4) . . ?
C17 N12 C19 127.8(4) . . ?
C21 N13 N14 110.6(3) . . ?
C21 N13 B2 123.6(3) . . ?
N14 N13 B2 125.7(3) . . ?
C22 N14 N13 104.3(4) . . ?
C21 N15 C22 106.1(4) . . ?
C21 N15 C24 125.4(4) . . ?
C22 N15 C24 128.5(4) . . ?
C26 N16 N17 110.0(4) . . ?
C26 N16 B2 119.2(4) . . ?
N17 N16 B2 126.4(3) . . ?
C27 N17 N16 104.6(3) . . ?
C26 N18 C27 106.3(4) . . ?
C26 N18 C29 125.4(4) . . ?
C27 N18 C29 128.3(4) . . ?
N7 B1 N4 118.2(3) . . ?
N7 B1 N1 107.9(3) . . ?
N4 B1 N1 107.8(3) . . ?
N7 B1 Rh1 107.1(3) . . ?
N4 B1 Rh1 108.1(3) . . ?
N1 B1 Rh1 107.3(3) . . ?
N10 B2 N16 115.9(4) . . ?
N10 B2 N13 108.2(3) . . ?
N16 B2 N13 108.2(3) . . ?
N10 B2 Rh2 107.3(3) . . ?
N16 B2 Rh2 109.2(3) . . ?
N13 B2 Rh2 107.7(3) . . ?
N1 C1 N3 107.4(4) . . ?
N1 C1 S1 122.1(3) . . ?
N3 C1 S1 130.4(3) . . ?
N2 C2 N3 110.2(4) . . ?
N2 C2 C3 124.2(4) . . ?
N3 C2 C3 125.5(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 C5 110.7(3) . . ?
N3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 N6 107.5(4) . . ?
N4 C6 S2 123.7(3) . . ?
N6 C6 S2 128.7(4) . . ?
N5 C7 N6 112.1(4) . . ?
N5 C7 C8 124.3(5) . . ?
N6 C7 C8 123.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 C10 111.8(4) . . ?
N6 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N6 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 C11 N9 107.2(4) . . ?
N7 C11 S3 122.4(3) . . ?
N9 C11 S3 130.4(3) . . ?
N8 C12 N9 111.9(4) . . ?
N8 C12 C13 124.7(5) . . ?
N9 C12 C13 123.4(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N9 C14 C15 114.6(4) . . ?
N9 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
N9 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 N12 107.1(4) . . ?
N10 C16 S4 123.6(3) . . ?
N12 C16 S4 129.2(3) . . ?
N11 C17 N12 111.6(4) . . ?
N11 C17 C18 124.7(4) . . ?
N12 C17 C18 123.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N12 C19 C20 112.1(4) . . ?
N12 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N12 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N13 C21 N15 107.1(4) . . ?
N13 C21 S5 122.9(3) . . ?
N15 C21 S5 130.0(3) . . ?
N14 C22 N15 111.9(4) . . ?
N14 C22 C23 124.5(4) . . ?
N15 C22 C23 123.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N15 C24 C25 111.7(5) . . ?
N15 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
N15 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N16 C26 N18 107.6(4) . . ?
N16 C26 S6 123.8(4) . . ?
N18 C26 S6 128.6(3) . . ?
N17 C27 N18 111.6(4) . . ?
N17 C27 C28 124.8(4) . . ?
N18 C27 C28 123.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N18 C29 C30 112.3(4) . . ?
N18 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N18 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 110.3(4) . . ?
C36 C31 P1 112.8(3) . . ?
C32 C31 P1 110.8(3) . . ?
C36 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
P1 C31 H31 107.6 . . ?
C33 C32 C31 110.5(4) . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 110.2(4) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 111.1(5) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.4(4) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 109.7(4) . . ?
C31 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 C42 108.1(3) . . ?
C38 C37 P1 117.2(3) . . ?
C42 C37 P1 117.4(3) . . ?
C38 C37 H37 104.1 . . ?
C42 C37 H37 104.1 . . ?
P1 C37 H37 104.1 . . ?
C39 C38 C37 109.6(4) . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 111.8(4) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.3(4) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 110.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C37 109.5(4) . . ?
C41 C42 H42A 109.8 . . ?
C37 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C37 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C48 109.4(4) . . ?
C44 C43 P1 115.7(3) . . ?
C48 C43 P1 112.1(3) . . ?
C44 C43 H43 106.3 . . ?
C48 C43 H43 106.3 . . ?
P1 C43 H43 106.3 . . ?
C43 C44 C45 111.2(4) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 111.2(5) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 110.8(4) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 110.2(4) . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C43 112.0(4) . . ?
C47 C48 H48A 109.2 . . ?
C43 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C43 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
F2 P2 F1 179.49(19) . . ?
F2 P2 F4 90.38(17) . . ?
F1 P2 F4 89.48(18) . . ?
F2 P2 F5 89.23(16) . . ?
F1 P2 F5 90.28(18) . . ?
F4 P2 F5 89.90(16) . . ?
F2 P2 F3 90.12(17) . . ?
F1 P2 F3 90.02(18) . . ?
F4 P2 F3 179.50(19) . . ?
F5 P2 F3 90.13(17) . . ?
F2 P2 F6 89.67(16) . . ?
F1 P2 F6 90.82(18) . . ?
F4 P2 F6 89.67(17) . . ?
F5 P2 F6 178.82(17) . . ?
F3 P2 F6 90.31(17) . . ?
F11 P3 F10 89.7(4) . . ?
F11 P3 F8 89.3(3) . . ?
F10 P3 F8 87.4(3) . . ?
F11 P3 F12 177.7(4) . . ?
F10 P3 F12 92.3(3) . . ?
F8 P3 F12 89.7(3) . . ?
F11 P3 F7 91.2(4) . . ?
F10 P3 F7 92.0(4) . . ?
F8 P3 F7 179.3(3) . . ?
F12 P3 F7 89.9(3) . . ?
F11 P3 F9 88.7(4) . . ?
F10 P3 F9 177.1(4) . . ?
F8 P3 F9 90.2(3) . . ?
F12 P3 F9 89.3(3) . . ?
F7 P3 F9 90.4(3) . . ?
Cl9 C54 Cl10 112.7(9) . . ?
Cl9 C54 H54A 109.1 . . ?
Cl10 C54 H54A 109.1 . . ?
Cl9 C54 H54B 109.1 . . ?
Cl10 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
F17 P4 F13 94.9(7) . . ?
F17 P4 F18 177.7(7) . . ?
F13 P4 F18 87.2(6) . . ?
F17 P4 F15 91.1(6) . . ?
F13 P4 F15 91.2(5) . . ?
F18 P4 F15 89.7(5) . . ?
F17 P4 F14 92.5(7) . . ?
F13 P4 F14 172.5(6) . . ?
F18 P4 F14 85.3(6) . . ?
F15 P4 F14 89.7(5) . . ?
F17 P4 F16 91.0(6) . . ?
F13 P4 F16 88.5(5) . . ?
F18 P4 F16 88.2(5) . . ?
F15 P4 F16 177.9(5) . . ?
F14 P4 F16 90.4(5) . . ?
Cl3 C50 Cl4 115.6(5) . . ?
Cl3 C50 H50A 108.4 . . ?
Cl4 C50 H50A 108.4 . . ?
Cl3 C50 H50B 108.4 . . ?
Cl4 C50 H50B 108.4 . . ?
H50A C50 H50B 107.4 . . ?
Cl2 C49 Cl1 110.8(3) . . ?
Cl2 C49 H49A 109.5 . . ?
Cl1 C49 H49A 109.5 . . ?
Cl2 C49 H49B 109.5 . . ?
Cl1 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
Cl5 C51 Cl6 111.7(3) . . ?
Cl5 C51 H51A 109.3 . . ?
Cl6 C51 H51A 109.3 . . ?
Cl5 C51 H51B 109.3 . . ?
Cl6 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
Cl8 C52 Cl7 111.5(4) . . ?
Cl8 C52 H52A 109.3 . . ?
Cl7 C52 H52A 109.3 . . ?
Cl8 C52 H52B 109.3 . . ?
Cl7 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 B1 2.084(5) . ?
Rh1 P1 2.3601(14) . ?
Rh1 S3 2.3688(12) . ?
Rh1 S2 2.3837(12) . ?
Rh1 S1 2.4186(13) . ?
Rh2 B2 2.098(5) . ?
Rh2 S5 2.3576(13) . ?
Rh2 S6 2.3687(15) . ?
Rh2 S1 2.3837(12) . ?
Rh2 S4 2.3892(15) . ?
Rh2 S2 2.6320(13) . ?
P1 C37 1.852(4) . ?
P1 C43 1.857(4) . ?
P1 C31 1.862(4) . ?
S1 C1 1.740(4) . ?
S2 C6 1.729(4) . ?
S3 C11 1.712(4) . ?
S4 C16 1.717(4) . ?
S5 C21 1.701(4) . ?
S6 C26 1.720(4) . ?
N1 C1 1.318(5) . ?
N1 N2 1.390(5) . ?
N1 B1 1.560(6) . ?
N2 C2 1.316(6) . ?
N3 C1 1.347(5) . ?
N3 C2 1.381(5) . ?
N3 C4 1.468(5) . ?
N4 C6 1.321(6) . ?
N4 N5 1.396(5) . ?
N4 B1 1.531(6) . ?
N5 C7 1.300(7) . ?
N6 C6 1.350(6) . ?
N6 C7 1.374(6) . ?
N6 C9 1.482(6) . ?
N7 C11 1.336(6) . ?
N7 N8 1.390(5) . ?
N7 B1 1.522(6) . ?
N8 C12 1.301(6) . ?
N9 C11 1.357(5) . ?
N9 C12 1.380(6) . ?
N9 C14 1.481(6) . ?
N10 C16 1.331(6) . ?
N10 N11 1.392(5) . ?
N10 B2 1.545(6) . ?
N11 C17 1.307(6) . ?
N12 C16 1.354(5) . ?
N12 C17 1.381(6) . ?
N12 C19 1.483(6) . ?
N13 C21 1.330(5) . ?
N13 N14 1.398(5) . ?
N13 B2 1.549(6) . ?
N14 C22 1.304(6) . ?
N15 C21 1.360(6) . ?
N15 C22 1.378(6) . ?
N15 C24 1.470(6) . ?
N16 C26 1.328(5) . ?
N16 N17 1.402(5) . ?
N16 B2 1.546(6) . ?
N17 C27 1.307(6) . ?
N18 C26 1.358(6) . ?
N18 C27 1.373(6) . ?
N18 C29 1.466(6) . ?
C2 C3 1.485(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.520(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.497(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.503(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.489(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.510(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.490(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.508(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.485(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.485(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.494(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.518(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.539(6) . ?
C31 C32 1.536(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.538(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.521(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.529(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.540(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.543(6) . ?
C37 C42 1.544(6) . ?
C37 H37 1.0000 . ?
C38 C39 1.542(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.538(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.529(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.541(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.539(6) . ?
C43 C48 1.544(6) . ?
C43 H43 1.0000 . ?
C44 C45 1.545(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.529(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.532(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.529(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
P2 F2 1.598(3) . ?
P2 F1 1.597(3) . ?
P2 F4 1.603(3) . ?
P2 F5 1.604(3) . ?
P2 F3 1.605(3) . ?
P2 F6 1.607(3) . ?
P3 F11 1.585(6) . ?
P3 F10 1.574(6) . ?
P3 F8 1.597(5) . ?
P3 F12 1.605(5) . ?
P3 F7 1.599(6) . ?
P3 F9 1.618(6) . ?
C54 Cl9 1.728(15) . ?
C54 Cl10 1.782(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
P4 F17 1.563(9) . ?
P4 F13 1.584(8) . ?
P4 F18 1.589(8) . ?
P4 F15 1.595(8) . ?
P4 F14 1.609(8) . ?
P4 F16 1.607(8) . ?
C50 Cl3 1.700(7) . ?
C50 Cl4 1.702(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49 Cl2 1.772(5) . ?
C49 Cl1 1.785(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 Cl5 1.768(5) . ?
C51 Cl6 1.784(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 Cl8 1.738(8) . ?
C52 Cl7 1.754(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
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
B1 Rh1 P1 C37 -73.2(2) . . . . ?
S3 Rh1 P1 C37 -157.66(16) . . . . ?
S2 Rh1 P1 C37 14.31(16) . . . . ?
S1 Rh1 P1 C37 104.0(2) . . . . ?
B1 Rh1 P1 C43 64.1(2) . . . . ?
S3 Rh1 P1 C43 -20.33(17) . . . . ?
S2 Rh1 P1 C43 151.64(17) . . . . ?
S1 Rh1 P1 C43 -118.7(2) . . . . ?
B1 Rh1 P1 C31 177.0(2) . . . . ?
S3 Rh1 P1 C31 92.58(15) . . . . ?
S2 Rh1 P1 C31 -95.44(15) . . . . ?
S1 Rh1 P1 C31 -5.8(2) . . . . ?
B2 Rh2 S1 C1 -102.4(2) . . . . ?
S6 Rh2 S1 C1 -15.10(15) . . . . ?
S4 Rh2 S1 C1 174.09(15) . . . . ?
S2 Rh2 S1 C1 83.83(15) . . . . ?
B2 Rh2 S1 Rh1 160.75(14) . . . . ?
S6 Rh2 S1 Rh1 -111.99(5) . . . . ?
S4 Rh2 S1 Rh1 77.20(5) . . . . ?
S2 Rh2 S1 Rh1 -13.06(3) . . . . ?
B1 Rh1 S1 C1 -7.99(19) . . . . ?
P1 Rh1 S1 C1 174.7(2) . . . . ?
S3 Rh1 S1 C1 75.93(14) . . . . ?
S2 Rh1 S1 C1 -95.23(14) . . . . ?
B1 Rh1 S1 Rh2 101.60(14) . . . . ?
P1 Rh1 S1 Rh2 -75.68(18) . . . . ?
S3 Rh1 S1 Rh2 -174.48(4) . . . . ?
S2 Rh1 S1 Rh2 14.36(4) . . . . ?
B1 Rh1 S2 C6 12.94(19) . . . . ?
P1 Rh1 S2 C6 -90.27(15) . . . . ?
S1 Rh1 S2 C6 102.01(15) . . . . ?
B1 Rh1 S2 Rh2 -102.00(13) . . . . ?
P1 Rh1 S2 Rh2 154.79(4) . . . . ?
S1 Rh1 S2 Rh2 -12.93(3) . . . . ?
S5 Rh2 S2 C6 105.74(17) . . . . ?
S6 Rh2 S2 C6 13.08(17) . . . . ?
S1 Rh2 S2 C6 -81.75(17) . . . . ?
S4 Rh2 S2 C6 -161.86(17) . . . . ?
S5 Rh2 S2 Rh1 -159.31(4) . . . . ?
S6 Rh2 S2 Rh1 108.03(5) . . . . ?
S1 Rh2 S2 Rh1 13.20(4) . . . . ?
S4 Rh2 S2 Rh1 -66.91(4) . . . . ?
B1 Rh1 S3 C11 -23.71(19) . . . . ?
P1 Rh1 S3 C11 79.32(15) . . . . ?
S1 Rh1 S3 C11 -112.83(15) . . . . ?
B2 Rh2 S4 C16 -21.35(19) . . . . ?
S5 Rh2 S4 C16 -109.64(14) . . . . ?
S1 Rh2 S4 C16 75.47(14) . . . . ?
S2 Rh2 S4 C16 159.02(14) . . . . ?
B2 Rh2 S5 C21 -5.2(2) . . . . ?
S6 Rh2 S5 C21 -91.85(16) . . . . ?
S4 Rh2 S5 C21 79.40(16) . . . . ?
S2 Rh2 S5 C21 168.59(16) . . . . ?
B2 Rh2 S6 C26 8.94(19) . . . . ?
S5 Rh2 S6 C26 97.32(15) . . . . ?
S1 Rh2 S6 C26 -86.53(15) . . . . ?
S2 Rh2 S6 C26 -170.89(14) . . . . ?
C1 N1 N2 C2 0.2(5) . . . . ?
B1 N1 N2 C2 -176.4(4) . . . . ?
C6 N4 N5 C7 -0.8(5) . . . . ?
B1 N4 N5 C7 -168.3(4) . . . . ?
C11 N7 N8 C12 1.1(5) . . . . ?
B1 N7 N8 C12 161.6(4) . . . . ?
C16 N10 N11 C17 2.1(4) . . . . ?
B2 N10 N11 C17 161.2(4) . . . . ?
C21 N13 N14 C22 -0.2(5) . . . . ?
B2 N13 N14 C22 176.9(4) . . . . ?
C26 N16 N17 C27 -1.5(5) . . . . ?
B2 N16 N17 C27 -157.3(4) . . . . ?
C11 N7 B1 N4 -160.1(4) . . . . ?
N8 N7 B1 N4 40.5(6) . . . . ?
C11 N7 B1 N1 77.5(4) . . . . ?
N8 N7 B1 N1 -81.9(5) . . . . ?
C11 N7 B1 Rh1 -37.9(4) . . . . ?
N8 N7 B1 Rh1 162.8(3) . . . . ?
C6 N4 B1 N7 147.8(4) . . . . ?
N5 N4 B1 N7 -45.8(6) . . . . ?
C6 N4 B1 N1 -89.7(4) . . . . ?
N5 N4 B1 N1 76.7(5) . . . . ?
C6 N4 B1 Rh1 26.0(5) . . . . ?
N5 N4 B1 Rh1 -167.6(3) . . . . ?
C1 N1 B1 N7 -118.9(4) . . . . ?
N2 N1 B1 N7 57.1(5) . . . . ?
C1 N1 B1 N4 112.4(4) . . . . ?
N2 N1 B1 N4 -71.5(5) . . . . ?
C1 N1 B1 Rh1 -3.7(5) . . . . ?
N2 N1 B1 Rh1 172.3(3) . . . . ?
P1 Rh1 B1 N7 -57.9(3) . . . . ?
S3 Rh1 B1 N7 33.8(3) . . . . ?
S2 Rh1 B1 N7 -149.0(3) . . . . ?
S1 Rh1 B1 N7 122.7(3) . . . . ?
P1 Rh1 B1 N4 70.4(3) . . . . ?
S3 Rh1 B1 N4 162.1(3) . . . . ?
S2 Rh1 B1 N4 -20.6(3) . . . . ?
S1 Rh1 B1 N4 -109.0(3) . . . . ?
P1 Rh1 B1 N1 -173.6(2) . . . . ?
S3 Rh1 B1 N1 -81.9(3) . . . . ?
S2 Rh1 B1 N1 95.3(3) . . . . ?
S1 Rh1 B1 N1 7.0(3) . . . . ?
C16 N10 B2 N16 -157.1(4) . . . . ?
N11 N10 B2 N16 45.0(6) . . . . ?
C16 N10 B2 N13 81.2(4) . . . . ?
N11 N10 B2 N13 -76.7(5) . . . . ?
C16 N10 B2 Rh2 -34.8(4) . . . . ?
N11 N10 B2 Rh2 167.3(3) . . . . ?
C26 N16 B2 N10 147.0(4) . . . . ?
N17 N16 B2 N10 -59.2(5) . . . . ?
C26 N16 B2 N13 -91.3(4) . . . . ?
N17 N16 B2 N13 62.5(5) . . . . ?
C26 N16 B2 Rh2 25.7(5) . . . . ?
N17 N16 B2 Rh2 179.5(3) . . . . ?
C21 N13 B2 N10 -123.4(4) . . . . ?
N14 N13 B2 N10 59.8(5) . . . . ?
C21 N13 B2 N16 110.3(4) . . . . ?
N14 N13 B2 N16 -66.5(5) . . . . ?
C21 N13 B2 Rh2 -7.6(5) . . . . ?
N14 N13 B2 Rh2 175.5(3) . . . . ?
S5 Rh2 B2 N10 123.2(3) . . . . ?
S6 Rh2 B2 N10 -144.3(3) . . . . ?
S1 Rh2 B2 N10 -48.8(3) . . . . ?
S4 Rh2 B2 N10 30.6(3) . . . . ?
S5 Rh2 B2 N16 -110.4(3) . . . . ?
S6 Rh2 B2 N16 -17.9(3) . . . . ?
S1 Rh2 B2 N16 77.6(3) . . . . ?
S4 Rh2 B2 N16 157.0(3) . . . . ?
S5 Rh2 B2 N13 6.9(3) . . . . ?
S6 Rh2 B2 N13 99.3(3) . . . . ?
S1 Rh2 B2 N13 -165.2(3) . . . . ?
S4 Rh2 B2 N13 -85.7(3) . . . . ?
N2 N1 C1 N3 0.2(5) . . . . ?
B1 N1 C1 N3 176.7(4) . . . . ?
N2 N1 C1 S1 178.8(3) . . . . ?
B1 N1 C1 S1 -4.7(6) . . . . ?
C2 N3 C1 N1 -0.5(5) . . . . ?
C4 N3 C1 N1 -170.9(4) . . . . ?
C2 N3 C1 S1 -179.0(3) . . . . ?
C4 N3 C1 S1 10.6(6) . . . . ?
Rh2 S1 C1 N1 -88.4(3) . . . . ?
Rh1 S1 C1 N1 8.8(4) . . . . ?
Rh2 S1 C1 N3 89.9(4) . . . . ?
Rh1 S1 C1 N3 -172.9(4) . . . . ?
N1 N2 C2 N3 -0.5(5) . . . . ?
N1 N2 C2 C3 179.6(4) . . . . ?
C1 N3 C2 N2 0.6(5) . . . . ?
C4 N3 C2 N2 170.9(4) . . . . ?
C1 N3 C2 C3 -179.5(4) . . . . ?
C4 N3 C2 C3 -9.2(7) . . . . ?
C1 N3 C4 C5 90.4(5) . . . . ?
C2 N3 C4 C5 -78.2(5) . . . . ?
N5 N4 C6 N6 0.9(5) . . . . ?
B1 N4 C6 N6 169.3(4) . . . . ?
N5 N4 C6 S2 176.6(3) . . . . ?
B1 N4 C6 S2 -14.9(6) . . . . ?
C7 N6 C6 N4 -0.6(5) . . . . ?
C9 N6 C6 N4 179.9(4) . . . . ?
C7 N6 C6 S2 -176.1(4) . . . . ?
C9 N6 C6 S2 4.4(7) . . . . ?
Rh1 S2 C6 N4 -3.0(4) . . . . ?
Rh2 S2 C6 N4 89.0(4) . . . . ?
Rh1 S2 C6 N6 171.8(4) . . . . ?
Rh2 S2 C6 N6 -96.2(4) . . . . ?
N4 N5 C7 N6 0.4(5) . . . . ?
N4 N5 C7 C8 -178.8(5) . . . . ?
C6 N6 C7 N5 0.1(5) . . . . ?
C9 N6 C7 N5 179.6(4) . . . . ?
C6 N6 C7 C8 179.3(5) . . . . ?
C9 N6 C7 C8 -1.2(8) . . . . ?
C6 N6 C9 C10 83.2(6) . . . . ?
C7 N6 C9 C10 -96.2(6) . . . . ?
N8 N7 C11 N9 -1.4(5) . . . . ?
B1 N7 C11 N9 -164.5(3) . . . . ?
N8 N7 C11 S3 178.9(3) . . . . ?
B1 N7 C11 S3 15.8(5) . . . . ?
C12 N9 C11 N7 1.1(5) . . . . ?
C14 N9 C11 N7 173.6(4) . . . . ?
C12 N9 C11 S3 -179.3(3) . . . . ?
C14 N9 C11 S3 -6.7(7) . . . . ?
Rh1 S3 C11 N7 11.3(4) . . . . ?
Rh1 S3 C11 N9 -168.3(4) . . . . ?
N7 N8 C12 N9 -0.4(5) . . . . ?
N7 N8 C12 C13 178.5(4) . . . . ?
C11 N9 C12 N8 -0.5(5) . . . . ?
C14 N9 C12 N8 -172.8(4) . . . . ?
C11 N9 C12 C13 -179.4(4) . . . . ?
C14 N9 C12 C13 8.3(7) . . . . ?
C11 N9 C14 C15 64.9(6) . . . . ?
C12 N9 C14 C15 -124.2(5) . . . . ?
N11 N10 C16 N12 -1.6(5) . . . . ?
B2 N10 C16 N12 -163.1(3) . . . . ?
N11 N10 C16 S4 176.7(3) . . . . ?
B2 N10 C16 S4 15.2(5) . . . . ?
C17 N12 C16 N10 0.4(4) . . . . ?
C19 N12 C16 N10 -179.7(4) . . . . ?
C17 N12 C16 S4 -177.8(3) . . . . ?
C19 N12 C16 S4 2.2(7) . . . . ?
Rh2 S4 C16 N10 9.6(4) . . . . ?
Rh2 S4 C16 N12 -172.5(4) . . . . ?
N10 N11 C17 N12 -1.8(5) . . . . ?
N10 N11 C17 C18 177.9(4) . . . . ?
C16 N12 C17 N11 0.9(5) . . . . ?
C19 N12 C17 N11 -179.0(4) . . . . ?
C16 N12 C17 C18 -178.7(4) . . . . ?
C19 N12 C17 C18 1.3(7) . . . . ?
C16 N12 C19 C20 89.8(6) . . . . ?
C17 N12 C19 C20 -90.3(6) . . . . ?
N14 N13 C21 N15 0.5(5) . . . . ?
B2 N13 C21 N15 -176.7(4) . . . . ?
N14 N13 C21 S5 -179.8(3) . . . . ?
B2 N13 C21 S5 3.0(6) . . . . ?
C22 N15 C21 N13 -0.6(5) . . . . ?
C24 N15 C21 N13 -177.7(4) . . . . ?
C22 N15 C21 S5 179.7(4) . . . . ?
C24 N15 C21 S5 2.6(7) . . . . ?
Rh2 S5 C21 N13 2.8(4) . . . . ?
Rh2 S5 C21 N15 -177.6(4) . . . . ?
N13 N14 C22 N15 -0.1(5) . . . . ?
N13 N14 C22 C23 179.6(4) . . . . ?
C21 N15 C22 N14 0.4(5) . . . . ?
C24 N15 C22 N14 177.5(5) . . . . ?
C21 N15 C22 C23 -179.3(5) . . . . ?
C24 N15 C22 C23 -2.3(8) . . . . ?
C21 N15 C24 C25 80.3(6) . . . . ?
C22 N15 C24 C25 -96.2(6) . . . . ?
N17 N16 C26 N18 1.3(5) . . . . ?
B2 N16 C26 N18 159.0(4) . . . . ?
N17 N16 C26 S6 -176.8(3) . . . . ?
B2 N16 C26 S6 -19.1(5) . . . . ?
C27 N18 C26 N16 -0.5(5) . . . . ?
C29 N18 C26 N16 179.5(4) . . . . ?
C27 N18 C26 S6 177.5(3) . . . . ?
C29 N18 C26 S6 -2.5(7) . . . . ?
Rh2 S6 C26 N16 2.7(4) . . . . ?
Rh2 S6 C26 N18 -175.0(4) . . . . ?
N16 N17 C27 N18 1.2(5) . . . . ?
N16 N17 C27 C28 178.9(4) . . . . ?
C26 N18 C27 N17 -0.5(5) . . . . ?
C29 N18 C27 N17 179.5(4) . . . . ?
C26 N18 C27 C28 -178.2(4) . . . . ?
C29 N18 C27 C28 1.8(7) . . . . ?
C26 N18 C29 C30 -81.9(6) . . . . ?
C27 N18 C29 C30 98.1(5) . . . . ?
C37 P1 C31 C36 -52.0(4) . . . . ?
C43 P1 C31 C36 -165.4(3) . . . . ?
Rh1 P1 C31 C36 69.9(3) . . . . ?
C37 P1 C31 C32 -176.1(3) . . . . ?
C43 P1 C31 C32 70.5(4) . . . . ?
Rh1 P1 C31 C32 -54.2(3) . . . . ?
C36 C31 C32 C33 58.6(5) . . . . ?
P1 C31 C32 C33 -175.9(3) . . . . ?
C31 C32 C33 C34 -58.0(6) . . . . ?
C32 C33 C34 C35 56.9(7) . . . . ?
C33 C34 C35 C36 -56.8(7) . . . . ?
C32 C31 C36 C35 -57.3(5) . . . . ?
P1 C31 C36 C35 178.3(4) . . . . ?
C34 C35 C36 C31 56.5(6) . . . . ?
C43 P1 C37 C38 60.8(4) . . . . ?
C31 P1 C37 C38 -49.1(4) . . . . ?
Rh1 P1 C37 C38 -157.5(3) . . . . ?
C43 P1 C37 C42 -70.4(4) . . . . ?
C31 P1 C37 C42 179.6(3) . . . . ?
Rh1 P1 C37 C42 71.2(4) . . . . ?
C42 C37 C38 C39 -61.0(5) . . . . ?
P1 C37 C38 C39 163.6(3) . . . . ?
C37 C38 C39 C40 56.8(6) . . . . ?
C38 C39 C40 C41 -53.3(6) . . . . ?
C39 C40 C41 C42 54.4(6) . . . . ?
C40 C41 C42 C37 -59.8(5) . . . . ?
C38 C37 C42 C41 62.8(5) . . . . ?
P1 C37 C42 C41 -161.9(3) . . . . ?
C37 P1 C43 C44 -77.1(4) . . . . ?
C31 P1 C43 C44 31.6(4) . . . . ?
Rh1 P1 C43 C44 142.1(3) . . . . ?
C37 P1 C43 C48 49.3(4) . . . . ?
C31 P1 C43 C48 157.9(3) . . . . ?
Rh1 P1 C43 C48 -91.6(3) . . . . ?
C48 C43 C44 C45 55.4(5) . . . . ?
P1 C43 C44 C45 -176.8(4) . . . . ?
C43 C44 C45 C46 -56.3(6) . . . . ?
C44 C45 C46 C47 56.5(6) . . . . ?
C45 C46 C47 C48 -56.9(6) . . . . ?
C46 C47 C48 C43 57.8(5) . . . . ?
C44 C43 C48 C47 -56.9(5) . . . . ?
P1 C43 C48 C47 173.4(3) . . . . ?
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
1 0.000 0.500 0.500 214.9 58.2
2 0.389 0.472 0.175 7.3 -0.2
3 0.611 0.528 0.825 7.3 -0.2
