#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305970.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_4305970
loop_
_publ_author_name
'Hyojong Yoo'
'Chad A. Mirkin'
'Antonio G. DiPasquale'
'Arnold L. Rheingold'
'Charlotte L. Stern'
_publ_section_title
;
Reversible CO-Induced Chloride Shuttling in RhI Tweezer Complexes Containing
Urea-Functionalized Hemilabile Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9727
_journal_page_last               9729
_journal_paper_doi               10.1021/ic8008909
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C62.5 H55 Cl6 F12 N4 O2.5 P2 Rh S2'
_chemical_formula_weight         1571.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.313(2)
_cell_length_b                   16.3262(19)
_cell_length_c                   22.479(3)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.24
_cell_volume                     6681.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60324
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.7548
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         16166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0908P)²+8.6627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                9686
_reflns_number_total             16166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008909_si_002_2.cif
_cod_data_source_block           s81um
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6681.0(13)
_cod_original_formula_sum        'C62.50 H55 Cl6 F12 N4 O2.50 P2 Rh S2'
_cod_database_code               4305970
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.316087(18) 0.36516(2) 0.356967(14) 0.02762(11) Uani 1 1 d . . .
Cl1 Cl 0.51225(6) 0.63041(8) 0.00864(5) 0.0423(3) Uani 1 1 d . . .
Cl2 Cl 1.01881(17) 0.7979(2) 1.03891(13) 0.1456(12) Uani 1 1 d . . .
Cl3 Cl 0.9606(2) 0.76564(17) 0.91739(13) 0.1409(11) Uani 1 1 d . . .
Cl4 Cl 0.62108(10) 0.05782(12) 0.63744(8) 0.0781(5) Uani 1 1 d . . .
Cl5 Cl 0.58157(8) -0.05412(10) 0.53862(7) 0.0626(4) Uani 1 1 d . . .
S1 S 0.36082(6) 0.24171(7) 0.32178(5) 0.0325(3) Uani 1 1 d . . .
S2 S 0.41503(6) 0.43577(8) 0.32251(5) 0.0349(3) Uani 1 1 d . . .
P1 P 0.23180(7) 0.28730(7) 0.39522(5) 0.0300(3) Uani 1 1 d . . .
P2 P 0.27836(7) 0.48669(7) 0.38830(5) 0.0317(3) Uani 1 1 d . . .
F1 F 0.04500(17) 0.3734(3) -0.11413(17) 0.0746(11) Uani 1 1 d . . .
F2 F 0.06549(16) 0.2636(2) -0.16219(14) 0.0539(8) Uani 1 1 d . . .
F3 F 0.04500(17) 0.3756(2) -0.20983(16) 0.0678(10) Uani 1 1 d . . .
F4 F 0.37839(17) 0.4399(2) -0.23015(13) 0.0661(10) Uani 1 1 d . . .
F5 F 0.2765(2) 0.4654(3) -0.28210(15) 0.0742(11) Uani 1 1 d . . .
F6 F 0.3191(2) 0.3446(2) -0.27725(15) 0.0741(11) Uani 1 1 d . . .
F7 F 0.08098(18) 0.5478(3) -0.11133(17) 0.0909(14) Uani 1 1 d . . .
F8 F 0.0788(2) 0.6667(3) -0.1511(2) 0.0940(14) Uani 1 1 d . . .
F9 F 0.08269(19) 0.5617(3) -0.20424(17) 0.0822(12) Uani 1 1 d . . .
F10 F 0.3886(2) 0.6216(2) -0.25073(19) 0.0957(16) Uani 1 1 d . . .
F11 F 0.29732(19) 0.6945(2) -0.27925(14) 0.0698(10) Uani 1 1 d . . .
F12 F 0.3779(2) 0.7401(3) -0.21370(15) 0.0766(11) Uani 1 1 d . . .
O1 O 0.22882(17) 0.2979(2) 0.02435(14) 0.0393(8) Uani 1 1 d . . .
O2 O 0.26647(17) 0.5065(2) 0.02712(14) 0.0352(7) Uani 1 1 d . . .
N1 N 0.3503(2) 0.2988(2) 0.06012(16) 0.0319(9) Uani 1 1 d . . .
N2 N 0.3158(2) 0.3402(3) -0.03507(17) 0.0338(9) Uani 1 1 d . . .
N3 N 0.3869(2) 0.5204(3) 0.06332(17) 0.0329(9) Uani 1 1 d . . .
N4 N 0.3495(2) 0.5605(3) -0.03099(18) 0.0364(10) Uani 1 1 d . . .
C1 C 0.2946(3) 0.1627(3) 0.3370(2) 0.0386(11) Uani 1 1 d . . .
H1A H 0.2530 0.1622 0.3050 0.046 Uiso 1 1 calc R . .
H1B H 0.3183 0.1081 0.3383 0.046 Uiso 1 1 calc R . .
C2 C 0.2672(3) 0.1816(3) 0.3968(2) 0.0373(11) Uani 1 1 d . . .
H2A H 0.3078 0.1756 0.4294 0.045 Uiso 1 1 calc R . .
H2B H 0.2276 0.1428 0.4044 0.045 Uiso 1 1 calc R . .
C3 C 0.2098(3) 0.3011(3) 0.47155(19) 0.0380(11) Uani 1 1 d . . .
C4 C 0.2642(4) 0.2862(4) 0.5183(2) 0.0604(16) Uani 1 1 d . . .
H4 H 0.3107 0.2662 0.5099 0.072 Uiso 1 1 calc R . .
C5 C 0.2513(5) 0.3002(4) 0.5769(3) 0.075(2) Uani 1 1 d . . .
H5 H 0.2891 0.2901 0.6084 0.090 Uiso 1 1 calc R . .
C6 C 0.1852(5) 0.3281(5) 0.5898(3) 0.077(2) Uani 1 1 d . . .
H6 H 0.1769 0.3386 0.6301 0.092 Uiso 1 1 calc R . .
C7 C 0.1307(4) 0.3411(5) 0.5445(3) 0.082(2) Uani 1 1 d . . .
H7 H 0.0841 0.3597 0.5537 0.098 Uiso 1 1 calc R . .
C8 C 0.1422(3) 0.3276(4) 0.4847(3) 0.0622(16) Uani 1 1 d . . .
H8 H 0.1037 0.3366 0.4536 0.075 Uiso 1 1 calc R . .
C9 C 0.1448(3) 0.2745(3) 0.3498(2) 0.0341(10) Uani 1 1 d . . .
C10 C 0.1320(3) 0.3159(3) 0.2952(2) 0.0404(11) Uani 1 1 d . . .
H10 H 0.1673 0.3540 0.2840 0.048 Uiso 1 1 calc R . .
C11 C 0.0686(3) 0.3021(4) 0.2574(2) 0.0532(14) Uani 1 1 d . . .
H11 H 0.0601 0.3314 0.2208 0.064 Uiso 1 1 calc R . .
C12 C 0.0179(3) 0.2462(4) 0.2725(3) 0.0583(15) Uani 1 1 d . . .
H12 H -0.0252 0.2361 0.2460 0.070 Uiso 1 1 calc R . .
C13 C 0.0294(3) 0.2047(4) 0.3260(3) 0.0581(16) Uani 1 1 d . . .
H13 H -0.0058 0.1659 0.3365 0.070 Uiso 1 1 calc R . .
C14 C 0.0923(3) 0.2196(3) 0.3644(3) 0.0484(13) Uani 1 1 d . . .
H14 H 0.0995 0.1914 0.4016 0.058 Uiso 1 1 calc R . .
C15 C 0.3528(3) 0.2479(3) 0.24250(19) 0.0312(10) Uani 1 1 d . . .
C16 C 0.2870(2) 0.2527(3) 0.20729(19) 0.0311(10) Uani 1 1 d . . .
H16 H 0.2426 0.2463 0.2251 0.037 Uiso 1 1 calc R . .
C17 C 0.2838(3) 0.2668(3) 0.14663(19) 0.0324(10) Uani 1 1 d . . .
H17 H 0.2377 0.2690 0.1229 0.039 Uiso 1 1 calc R . .
C18 C 0.3487(2) 0.2778(3) 0.12037(19) 0.0291(9) Uani 1 1 d . . .
C19 C 0.4150(3) 0.2705(3) 0.1553(2) 0.0354(10) Uani 1 1 d . . .
H19 H 0.4593 0.2756 0.1373 0.043 Uiso 1 1 calc R . .
C20 C 0.4182(3) 0.2559(3) 0.2157(2) 0.0346(10) Uani 1 1 d . . .
H20 H 0.4644 0.2513 0.2392 0.041 Uiso 1 1 calc R . .
C21 C 0.2931(3) 0.3115(3) 0.01781(19) 0.0317(10) Uani 1 1 d . . .
C22 C 0.2730(2) 0.3557(3) -0.08848(18) 0.0280(9) Uani 1 1 d . . .
C23 C 0.1978(2) 0.3471(3) -0.0961(2) 0.0322(10) Uani 1 1 d . . .
H23 H 0.1721 0.3311 -0.0635 0.039 Uiso 1 1 calc R . .
C24 C 0.1596(2) 0.3620(3) -0.1522(2) 0.0348(10) Uani 1 1 d . . .
C25 C 0.1950(3) 0.3865(3) -0.2000(2) 0.0356(11) Uani 1 1 d . . .
H25 H 0.1684 0.3978 -0.2377 0.043 Uiso 1 1 calc R . .
C26 C 0.2706(2) 0.3944(3) -0.19161(19) 0.0320(10) Uani 1 1 d . . .
C27 C 0.3098(2) 0.3790(3) -0.13715(19) 0.0310(10) Uani 1 1 d . . .
H27 H 0.3617 0.3842 -0.1326 0.037 Uiso 1 1 calc R . .
C28 C 0.0788(3) 0.3440(4) -0.1596(2) 0.0463(13) Uani 1 1 d . . .
C29 C 0.3109(3) 0.4118(3) -0.2450(2) 0.0426(12) Uani 1 1 d . . .
C30 C 0.4081(3) 0.5391(3) 0.3533(2) 0.0441(12) Uani 1 1 d . . .
H30A H 0.4303 0.5398 0.3954 0.053 Uiso 1 1 calc R . .
H30B H 0.4356 0.5780 0.3304 0.053 Uiso 1 1 calc R . .
C31 C 0.3292(3) 0.5654(3) 0.3502(2) 0.0401(11) Uani 1 1 d . . .
H31A H 0.3081 0.5709 0.3080 0.048 Uiso 1 1 calc R . .
H31B H 0.3256 0.6191 0.3702 0.048 Uiso 1 1 calc R . .
C32 C 0.3009(3) 0.5154(3) 0.4660(2) 0.0400(11) Uani 1 1 d . . .
C33 C 0.3486(4) 0.4659(4) 0.5023(3) 0.0678(18) Uani 1 1 d . . .
H33 H 0.3656 0.4160 0.4870 0.081 Uiso 1 1 calc R . .
C34 C 0.3714(5) 0.4888(5) 0.5604(3) 0.093(3) Uani 1 1 d . . .
H34 H 0.4051 0.4554 0.5847 0.112 Uiso 1 1 calc R . .
C35 C 0.3451(5) 0.5610(5) 0.5836(3) 0.091(3) Uani 1 1 d . . .
H35 H 0.3600 0.5761 0.6239 0.109 Uiso 1 1 calc R . .
C36 C 0.2974(4) 0.6106(4) 0.5479(3) 0.074(2) Uani 1 1 d . . .
H36 H 0.2792 0.6597 0.5637 0.088 Uiso 1 1 calc R . .
C37 C 0.2761(4) 0.5883(3) 0.4887(3) 0.0545(15) Uani 1 1 d . . .
H37 H 0.2444 0.6230 0.4637 0.065 Uiso 1 1 calc R . .
C38 C 0.1818(3) 0.5135(3) 0.3688(2) 0.0406(11) Uani 1 1 d . . .
C39 C 0.1568(3) 0.5271(4) 0.3088(3) 0.0533(14) Uani 1 1 d . . .
H39 H 0.1909 0.5281 0.2799 0.064 Uiso 1 1 calc R . .
C40 C 0.0839(4) 0.5390(4) 0.2912(3) 0.0658(17) Uani 1 1 d . . .
H40 H 0.0682 0.5504 0.2503 0.079 Uiso 1 1 calc R . .
C41 C 0.0334(4) 0.5347(4) 0.3313(4) 0.073(2) Uani 1 1 d . . .
H41 H -0.0175 0.5405 0.3183 0.088 Uiso 1 1 calc R . .
C42 C 0.0564(4) 0.5221(5) 0.3905(4) 0.078(2) Uani 1 1 d . . .
H42 H 0.0215 0.5208 0.4188 0.094 Uiso 1 1 calc R . .
C43 C 0.1316(3) 0.5109(4) 0.4099(3) 0.0611(16) Uani 1 1 d . . .
H43 H 0.1474 0.5016 0.4511 0.073 Uiso 1 1 calc R . .
C44 C 0.4011(2) 0.4587(3) 0.24445(19) 0.0314(10) Uani 1 1 d . . .
C45 C 0.3334(2) 0.4577(3) 0.21106(19) 0.0306(10) Uani 1 1 d . . .
H45 H 0.2910 0.4435 0.2298 0.037 Uiso 1 1 calc R . .
C46 C 0.3260(2) 0.4769(3) 0.15079(19) 0.0300(9) Uani 1 1 d . . .
H46 H 0.2789 0.4768 0.1284 0.036 Uiso 1 1 calc R . .
C47 C 0.3884(2) 0.4965(3) 0.12311(19) 0.0303(9) Uani 1 1 d . . .
C48 C 0.4565(2) 0.4949(3) 0.1566(2) 0.0358(11) Uani 1 1 d . . .
H48 H 0.4992 0.5068 0.1378 0.043 Uiso 1 1 calc R . .
C49 C 0.4633(3) 0.4765(3) 0.2166(2) 0.0378(11) Uani 1 1 d . . .
H49 H 0.5104 0.4758 0.2389 0.045 Uiso 1 1 calc R . .
C50 C 0.3283(2) 0.5271(3) 0.02066(19) 0.0282(9) Uani 1 1 d . . .
C51 C 0.3054(2) 0.5820(3) -0.08320(19) 0.0315(10) Uani 1 1 d . . .
C52 C 0.2292(2) 0.5737(3) -0.0906(2) 0.0348(10) Uani 1 1 d . . .
H52 H 0.2041 0.5525 -0.0592 0.042 Uiso 1 1 calc R . .
C53 C 0.1908(3) 0.5969(3) -0.1442(2) 0.0390(11) Uani 1 1 d . . .
C54 C 0.2257(3) 0.6297(3) -0.1906(2) 0.0410(11) Uani 1 1 d . . .
H54 H 0.1982 0.6461 -0.2270 0.049 Uiso 1 1 calc R . .
C55 C 0.3009(3) 0.6381(3) -0.1829(2) 0.0371(11) Uani 1 1 d . . .
C56 C 0.3414(3) 0.6138(3) -0.1295(2) 0.0349(10) Uani 1 1 d . . .
H56 H 0.3934 0.6189 -0.1249 0.042 Uiso 1 1 calc R . .
C57 C 0.1083(3) 0.5933(4) -0.1521(3) 0.0549(15) Uani 1 1 d . . .
C58 C 0.3402(3) 0.6724(3) -0.2315(2) 0.0425(12) Uani 1 1 d . . .
C59 C 0.9435(5) 0.7919(7) 0.9874(4) 0.118(3) Uani 1 1 d . . .
H59A H 0.9091 0.7512 1.0015 0.142 Uiso 1 1 calc R . .
H59B H 0.9184 0.8457 0.9855 0.142 Uiso 1 1 calc R . .
C60 C 0.6056(3) 0.0464(4) 0.5592(3) 0.0628(17) Uani 1 1 d . . .
H60A H 0.5657 0.0839 0.5432 0.075 Uiso 1 1 calc R . .
H60B H 0.6507 0.0620 0.5412 0.075 Uiso 1 1 calc R . .
C61 C 0.5588(8) 0.8334(11) 0.0935(6) 0.049(4) Uani 0.50 1 d P A 1
H61A H 0.5194 0.8628 0.1117 0.059 Uiso 0.50 1 calc PR A 1
H61B H 0.5420 0.7765 0.0854 0.059 Uiso 0.50 1 calc PR A 1
Cl7 Cl 0.6373(2) 0.8319(4) 0.1440(2) 0.0796(12) Uani 0.50 1 d P A 1
Cl6 Cl 0.5727(3) 0.8808(4) 0.0260(2) 0.0691(12) Uani 0.50 1 d P A 1
O3 O 0.5880(11) 0.9381(16) 0.0502(8) 0.149(7) Uani 0.50 1 d P B 2
C62 C 0.6387(13) 0.9587(16) 0.1138(16) 0.143(10) Uani 0.50 1 d P B 2
H62A H 0.6898 0.9707 0.1060 0.171 Uiso 0.50 1 calc PR B 2
H62B H 0.6190 1.0074 0.1328 0.171 Uiso 0.50 1 calc PR B 2
C63 C 0.6378(12) 0.899(2) 0.1470(8) 0.106(9) Uani 0.50 1 d P B 2
H63A H 0.6041 0.9088 0.1780 0.127 Uiso 0.50 1 calc PR B 2
H63B H 0.6875 0.8876 0.1670 0.127 Uiso 0.50 1 calc PR B 2
C64 C 0.612(3) 0.833(3) 0.108(2) 0.30(4) Uani 0.50 1 d P B 2
H64A H 0.6556 0.8012 0.0998 0.356 Uiso 0.50 1 calc PR B 2
H64B H 0.5819 0.7972 0.1312 0.356 Uiso 0.50 1 calc PR B 2
C65 C 0.5757(15) 0.8467(17) 0.059(2) 0.145(14) Uani 0.50 1 d P B 2
H65A H 0.5230 0.8343 0.0610 0.174 Uiso 0.50 1 calc PR B 2
H65B H 0.5941 0.8139 0.0270 0.174 Uiso 0.50 1 calc PR B 2
H1N H 0.389(2) 0.310(2) 0.0520(17) 0.011(10) Uiso 1 1 d . . .
H2N H 0.351(3) 0.347(3) -0.035(2) 0.024(15) Uiso 1 1 d . . .
H3N H 0.420(2) 0.531(3) 0.0554(19) 0.015(12) Uiso 1 1 d . . .
H4N H 0.385(2) 0.571(3) -0.0322(19) 0.017(13) Uiso 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'
N N 0.0061 0.0033 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P1 97.64(4) . . ?
P2 Rh1 S1 176.81(4) . . ?
P1 Rh1 S1 85.54(4) . . ?
P2 Rh1 S2 86.80(4) . . ?
P1 Rh1 S2 173.07(4) . . ?
S1 Rh1 S2 90.02(4) . . ?
C15 S1 C1 104.1(2) . . ?
C15 S1 Rh1 107.24(15) . . ?
C1 S1 Rh1 106.29(16) . . ?
C44 S2 C30 99.8(2) . . ?
C44 S2 Rh1 113.18(15) . . ?
C30 S2 Rh1 103.86(16) . . ?
C9 P1 C3 106.0(2) . . ?
C9 P1 C2 100.9(2) . . ?
C3 P1 C2 102.2(2) . . ?
C9 P1 Rh1 116.75(15) . . ?
C3 P1 Rh1 121.57(17) . . ?
C2 P1 Rh1 106.47(16) . . ?
C32 P2 C38 106.4(2) . . ?
C32 P2 C31 101.1(2) . . ?
C38 P2 C31 104.1(2) . . ?
C32 P2 Rh1 119.09(17) . . ?
C38 P2 Rh1 117.41(17) . . ?
C31 P2 Rh1 106.39(16) . . ?
C21 N1 C18 128.5(4) . . ?
C21 N1 H1N 117(3) . . ?
C18 N1 H1N 114(3) . . ?
C21 N2 C22 127.9(4) . . ?
C21 N2 H2N 116(5) . . ?
C22 N2 H2N 116(5) . . ?
C50 N3 C47 129.2(4) . . ?
C50 N3 H3N 117(4) . . ?
C47 N3 H3N 113(4) . . ?
C50 N4 C51 128.3(4) . . ?
C50 N4 H4N 120(4) . . ?
C51 N4 H4N 112(4) . . ?
C2 C1 S1 108.2(3) . . ?
C2 C1 H1A 110.1 . . ?
S1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
S1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P1 108.9(3) . . ?
C1 C2 H2A 109.9 . . ?
P1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
P1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C8 C3 C4 118.8(5) . . ?
C8 C3 P1 122.6(4) . . ?
C4 C3 P1 118.5(4) . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.4(6) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 121.3(6) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 119.3(6) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C14 C9 C10 118.0(5) . . ?
C14 C9 P1 122.3(4) . . ?
C10 C9 P1 119.5(4) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 121.3(5) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 S1 123.7(3) . . ?
C20 C15 S1 117.1(3) . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 119.1(4) . . ?
C19 C18 N1 117.6(4) . . ?
C17 C18 N1 123.3(4) . . ?
C20 C19 C18 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
O1 C21 N1 124.7(4) . . ?
O1 C21 N2 123.2(4) . . ?
N1 C21 N2 112.1(4) . . ?
C23 C22 N2 123.6(4) . . ?
C23 C22 C27 119.4(4) . . ?
N2 C22 C27 117.0(4) . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 121.6(4) . . ?
C25 C24 C28 120.9(4) . . ?
C23 C24 C28 117.3(4) . . ?
C24 C25 C26 118.1(4) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 C29 119.5(4) . . ?
C25 C26 C29 118.7(4) . . ?
C26 C27 C22 119.9(4) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
F3 C28 F2 106.2(4) . . ?
F3 C28 F1 107.3(5) . . ?
F2 C28 F1 106.8(4) . . ?
F3 C28 C24 112.4(4) . . ?
F2 C28 C24 111.8(4) . . ?
F1 C28 C24 112.0(4) . . ?
F5 C29 F4 107.3(4) . . ?
F5 C29 F6 106.1(4) . . ?
F4 C29 F6 105.3(4) . . ?
F5 C29 C26 112.8(4) . . ?
F4 C29 C26 112.9(4) . . ?
F6 C29 C26 111.9(4) . . ?
C31 C30 S2 110.6(3) . . ?
C31 C30 H30A 109.5 . . ?
S2 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
S2 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 P2 108.0(3) . . ?
C30 C31 H31A 110.1 . . ?
P2 C31 H31A 110.1 . . ?
C30 C31 H31B 110.1 . . ?
P2 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C33 C32 C37 119.5(5) . . ?
C33 C32 P2 118.6(4) . . ?
C37 C32 P2 121.7(4) . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.6(6) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C32 C37 C36 120.3(6) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C43 C38 C39 118.8(5) . . ?
C43 C38 P2 122.1(4) . . ?
C39 C38 P2 118.6(4) . . ?
C40 C39 C38 120.9(6) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 120.9(7) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.5(6) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 119.3(6) . . ?
C38 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C49 119.4(4) . . ?
C45 C44 S2 123.9(3) . . ?
C49 C44 S2 116.7(3) . . ?
C44 C45 C46 121.2(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 119.0(4) . . ?
C48 C47 N3 116.9(4) . . ?
C46 C47 N3 124.1(4) . . ?
C49 C48 C47 121.3(4) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C44 119.8(4) . . ?
C48 C49 H49 120.1 . . ?
C44 C49 H49 120.1 . . ?
O2 C50 N3 124.8(4) . . ?
O2 C50 N4 124.5(4) . . ?
N3 C50 N4 110.7(4) . . ?
C56 C51 C52 119.7(4) . . ?
C56 C51 N4 116.5(4) . . ?
C52 C51 N4 123.8(4) . . ?
C53 C52 C51 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 121.9(4) . . ?
C52 C53 C57 120.2(4) . . ?
C54 C53 C57 117.7(4) . . ?
C55 C54 C53 118.6(5) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 C58 120.3(4) . . ?
C56 C55 C58 119.0(4) . . ?
C51 C56 C55 119.8(4) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
F8 C57 F9 105.4(5) . . ?
F8 C57 F7 108.3(5) . . ?
F9 C57 F7 105.8(5) . . ?
F8 C57 C53 111.8(5) . . ?
F9 C57 C53 112.0(5) . . ?
F7 C57 C53 113.0(5) . . ?
F11 C58 F10 105.6(4) . . ?
F11 C58 F12 105.2(4) . . ?
F10 C58 F12 105.9(5) . . ?
F11 C58 C55 114.3(4) . . ?
F10 C58 C55 113.6(4) . . ?
F12 C58 C55 111.5(4) . . ?
Cl3 C59 Cl2 115.3(5) . . ?
Cl3 C59 H59A 108.4 . . ?
Cl2 C59 H59A 108.4 . . ?
Cl3 C59 H59B 108.4 . . ?
Cl2 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
Cl5 C60 Cl4 111.8(3) . . ?
Cl5 C60 H60A 109.3 . . ?
Cl4 C60 H60A 109.3 . . ?
Cl5 C60 H60B 109.3 . . ?
Cl4 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
Cl7 C61 Cl6 112.7(8) . . ?
Cl7 C61 H61A 109.1 . . ?
Cl6 C61 H61A 109.1 . . ?
Cl7 C61 H61B 109.1 . . ?
Cl6 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C65 O3 C62 99.2(19) . . ?
C63 C62 O3 109(2) . . ?
C63 C62 H62A 109.9 . . ?
O3 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
O3 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C62 C63 C64 104(2) . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63B 110.9 . . ?
C64 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
C65 C64 C63 121(3) . . ?
C65 C64 H64A 107.0 . . ?
C63 C64 H64A 107.0 . . ?
C65 C64 H64B 107.0 . . ?
C63 C64 H64B 107.0 . . ?
H64A C64 H64B 106.8 . . ?
C64 C65 O3 103(3) . . ?
C64 C65 H65A 111.3 . . ?
O3 C65 H65A 111.3 . . ?
C64 C65 H65B 111.3 . . ?
O3 C65 H65B 111.3 . . ?
H65A C65 H65B 109.2 . . ?
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 P2 2.2395(13) . ?
Rh1 P1 2.2417(12) . ?
Rh1 S1 2.3451(12) . ?
Rh1 S2 2.3487(12) . ?
Cl2 C59 1.705(10) . ?
Cl3 C59 1.693(9) . ?
Cl4 C60 1.761(7) . ?
Cl5 C60 1.749(7) . ?
S1 C15 1.775(4) . ?
S1 C1 1.829(5) . ?
S2 C44 1.785(4) . ?
S2 C30 1.832(5) . ?
P1 C9 1.809(5) . ?
P1 C3 1.819(4) . ?
P1 C2 1.842(5) . ?
P2 C32 1.812(5) . ?
P2 C38 1.828(5) . ?
P2 C31 1.850(5) . ?
F1 C28 1.340(6) . ?
F2 C28 1.334(6) . ?
F3 C28 1.331(6) . ?
F4 C29 1.327(6) . ?
F5 C29 1.321(6) . ?
F6 C29 1.333(6) . ?
F7 C57 1.320(7) . ?
F8 C57 1.315(7) . ?
F9 C57 1.319(7) . ?
F10 C58 1.319(6) . ?
F11 C58 1.310(6) . ?
F12 C58 1.340(6) . ?
O1 C21 1.223(5) . ?
O2 C50 1.205(5) . ?
N1 C21 1.351(6) . ?
N1 C18 1.401(5) . ?
N1 H1N 0.77(4) . ?
N2 C21 1.382(6) . ?
N2 C22 1.384(6) . ?
N2 H2N 0.65(5) . ?
N3 C50 1.363(6) . ?
N3 C47 1.397(6) . ?
N3 H3N 0.68(4) . ?
N4 C50 1.376(6) . ?
N4 C51 1.395(6) . ?
N4 H4N 0.68(4) . ?
C1 C2 1.517(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.373(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.353(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.380(7) . ?
C9 C10 1.398(6) . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.371(6) . ?
C15 C20 1.403(6) . ?
C16 C17 1.378(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(6) . ?
C19 C20 1.372(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.378(6) . ?
C22 C27 1.398(6) . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(6) . ?
C24 C28 1.500(7) . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(6) . ?
C26 C29 1.502(6) . ?
C27 H27 0.9500 . ?
C30 C31 1.502(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.387(8) . ?
C32 C37 1.391(7) . ?
C33 C34 1.381(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.374(8) . ?
C38 C39 1.393(7) . ?
C39 C40 1.365(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.363(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.411(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.378(6) . ?
C44 C49 1.389(6) . ?
C45 C46 1.383(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(6) . ?
C48 C49 1.373(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 C56 1.392(6) . ?
C51 C52 1.394(6) . ?
C52 C53 1.381(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(7) . ?
C53 C57 1.503(7) . ?
C54 C55 1.376(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.399(7) . ?
C55 C58 1.483(7) . ?
C56 H56 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 Cl7 1.732(16) . ?
C61 Cl6 1.747(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
O3 C65 1.53(3) . ?
O3 C62 1.65(3) . ?
C62 C63 1.23(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.44(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.24(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 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
P2 Rh1 S1 C15 -62.1(8) . . . . ?
P1 Rh1 S1 C15 118.55(17) . . . . ?
S2 Rh1 S1 C15 -66.78(17) . . . . ?
P2 Rh1 S1 C1 -173.0(8) . . . . ?
P1 Rh1 S1 C1 7.66(17) . . . . ?
S2 Rh1 S1 C1 -177.67(17) . . . . ?
P2 Rh1 S2 C44 -98.09(17) . . . . ?
P1 Rh1 S2 C44 131.8(4) . . . . ?
S1 Rh1 S2 C44 81.65(17) . . . . ?
P2 Rh1 S2 C30 9.11(18) . . . . ?
P1 Rh1 S2 C30 -121.0(4) . . . . ?
S1 Rh1 S2 C30 -171.15(18) . . . . ?
P2 Rh1 P1 C9 85.92(17) . . . . ?
S1 Rh1 P1 C9 -94.12(17) . . . . ?
S2 Rh1 P1 C9 -144.5(4) . . . . ?
P2 Rh1 P1 C3 -46.3(2) . . . . ?
S1 Rh1 P1 C3 133.7(2) . . . . ?
S2 Rh1 P1 C3 83.4(4) . . . . ?
P2 Rh1 P1 C2 -162.39(17) . . . . ?
S1 Rh1 P1 C2 17.58(17) . . . . ?
S2 Rh1 P1 C2 -32.8(4) . . . . ?
P1 Rh1 P2 C32 77.10(19) . . . . ?
S1 Rh1 P2 C32 -102.2(8) . . . . ?
S2 Rh1 P2 C32 -97.55(19) . . . . ?
P1 Rh1 P2 C38 -53.68(19) . . . . ?
S1 Rh1 P2 C38 127.0(8) . . . . ?
S2 Rh1 P2 C38 131.66(19) . . . . ?
P1 Rh1 P2 C31 -169.70(17) . . . . ?
S1 Rh1 P2 C31 10.9(9) . . . . ?
S2 Rh1 P2 C31 15.64(18) . . . . ?
C15 S1 C1 C2 -150.6(3) . . . . ?
Rh1 S1 C1 C2 -37.6(4) . . . . ?
S1 C1 C2 P1 54.1(4) . . . . ?
C9 P1 C2 C1 75.8(4) . . . . ?
C3 P1 C2 C1 -175.1(4) . . . . ?
Rh1 P1 C2 C1 -46.6(4) . . . . ?
C9 P1 C3 C8 -22.1(5) . . . . ?
C2 P1 C3 C8 -127.4(5) . . . . ?
Rh1 P1 C3 C8 114.4(5) . . . . ?
C9 P1 C3 C4 159.5(4) . . . . ?
C2 P1 C3 C4 54.2(5) . . . . ?
Rh1 P1 C3 C4 -64.0(5) . . . . ?
C8 C3 C4 C5 -2.0(9) . . . . ?
P1 C3 C4 C5 176.4(5) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C4 C5 C6 C7 1.2(12) . . . . ?
C5 C6 C7 C8 -1.3(12) . . . . ?
C4 C3 C8 C7 1.9(9) . . . . ?
P1 C3 C8 C7 -176.5(5) . . . . ?
C6 C7 C8 C3 -0.3(12) . . . . ?
C3 P1 C9 C14 -50.0(5) . . . . ?
C2 P1 C9 C14 56.2(5) . . . . ?
Rh1 P1 C9 C14 171.0(4) . . . . ?
C3 P1 C9 C10 135.7(4) . . . . ?
C2 P1 C9 C10 -118.1(4) . . . . ?
Rh1 P1 C9 C10 -3.2(4) . . . . ?
C14 C9 C10 C11 0.1(8) . . . . ?
P1 C9 C10 C11 174.6(4) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 1.2(10) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C10 C9 C14 C13 1.0(8) . . . . ?
P1 C9 C14 C13 -173.3(5) . . . . ?
C12 C13 C14 C9 -1.1(9) . . . . ?
C1 S1 C15 C16 47.5(4) . . . . ?
Rh1 S1 C15 C16 -64.9(4) . . . . ?
C1 S1 C15 C20 -138.8(4) . . . . ?
Rh1 S1 C15 C20 108.9(3) . . . . ?
C20 C15 C16 C17 -1.2(7) . . . . ?
S1 C15 C16 C17 172.5(4) . . . . ?
C15 C16 C17 C18 -1.1(7) . . . . ?
C16 C17 C18 C19 3.0(7) . . . . ?
C16 C17 C18 N1 -174.7(4) . . . . ?
C21 N1 C18 C19 -178.2(4) . . . . ?
C21 N1 C18 C17 -0.4(7) . . . . ?
C17 C18 C19 C20 -2.6(7) . . . . ?
N1 C18 C19 C20 175.2(4) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C16 C15 C20 C19 1.6(7) . . . . ?
S1 C15 C20 C19 -172.5(4) . . . . ?
C18 N1 C21 O1 -8.1(8) . . . . ?
C18 N1 C21 N2 173.3(4) . . . . ?
C22 N2 C21 O1 -2.2(8) . . . . ?
C22 N2 C21 N1 176.4(4) . . . . ?
C21 N2 C22 C23 2.5(8) . . . . ?
C21 N2 C22 C27 -175.5(4) . . . . ?
N2 C22 C23 C24 -178.2(4) . . . . ?
C27 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C22 C23 C24 C28 174.3(4) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
C28 C24 C25 C26 -173.8(5) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C24 C25 C26 C29 173.1(4) . . . . ?
C25 C26 C27 C22 -0.8(7) . . . . ?
C29 C26 C27 C22 -174.4(4) . . . . ?
C23 C22 C27 C26 1.2(7) . . . . ?
N2 C22 C27 C26 179.3(4) . . . . ?
C25 C24 C28 F3 -17.6(7) . . . . ?
C23 C24 C28 F3 167.0(4) . . . . ?
C25 C24 C28 F2 101.7(5) . . . . ?
C23 C24 C28 F2 -73.7(6) . . . . ?
C25 C24 C28 F1 -138.5(5) . . . . ?
C23 C24 C28 F1 46.1(7) . . . . ?
C27 C26 C29 F5 -145.4(5) . . . . ?
C25 C26 C29 F5 40.8(7) . . . . ?
C27 C26 C29 F4 -23.6(7) . . . . ?
C25 C26 C29 F4 162.7(5) . . . . ?
C27 C26 C29 F6 95.1(5) . . . . ?
C25 C26 C29 F6 -78.7(6) . . . . ?
C44 S2 C30 C31 77.5(4) . . . . ?
Rh1 S2 C30 C31 -39.5(4) . . . . ?
S2 C30 C31 P2 54.7(4) . . . . ?
C32 P2 C31 C30 80.9(4) . . . . ?
C38 P2 C31 C30 -168.8(3) . . . . ?
Rh1 P2 C31 C30 -44.2(4) . . . . ?
C38 P2 C32 C33 143.4(5) . . . . ?
C31 P2 C32 C33 -108.1(5) . . . . ?
Rh1 P2 C32 C33 7.9(5) . . . . ?
C38 P2 C32 C37 -41.4(5) . . . . ?
C31 P2 C32 C37 67.1(5) . . . . ?
Rh1 P2 C32 C37 -176.9(4) . . . . ?
C37 C32 C33 C34 -0.1(10) . . . . ?
P2 C32 C33 C34 175.2(6) . . . . ?
C32 C33 C34 C35 1.6(13) . . . . ?
C33 C34 C35 C36 -1.4(13) . . . . ?
C34 C35 C36 C37 -0.3(12) . . . . ?
C33 C32 C37 C36 -1.6(9) . . . . ?
P2 C32 C37 C36 -176.7(5) . . . . ?
C35 C36 C37 C32 1.8(10) . . . . ?
C32 P2 C38 C43 -31.7(5) . . . . ?
C31 P2 C38 C43 -138.0(5) . . . . ?
Rh1 P2 C38 C43 104.7(5) . . . . ?
C32 P2 C38 C39 156.5(4) . . . . ?
C31 P2 C38 C39 50.2(5) . . . . ?
Rh1 P2 C38 C39 -67.1(4) . . . . ?
C43 C38 C39 C40 1.2(9) . . . . ?
P2 C38 C39 C40 173.2(5) . . . . ?
C38 C39 C40 C41 -2.6(10) . . . . ?
C39 C40 C41 C42 3.0(11) . . . . ?
C40 C41 C42 C43 -2.0(11) . . . . ?
C39 C38 C43 C42 -0.2(9) . . . . ?
P2 C38 C43 C42 -172.0(5) . . . . ?
C41 C42 C43 C38 0.6(11) . . . . ?
C30 S2 C44 C45 -91.9(4) . . . . ?
Rh1 S2 C44 C45 17.9(4) . . . . ?
C30 S2 C44 C49 89.7(4) . . . . ?
Rh1 S2 C44 C49 -160.5(3) . . . . ?
C49 C44 C45 C46 -2.4(7) . . . . ?
S2 C44 C45 C46 179.3(4) . . . . ?
C44 C45 C46 C47 1.0(7) . . . . ?
C45 C46 C47 C48 1.0(7) . . . . ?
C45 C46 C47 N3 -177.0(4) . . . . ?
C50 N3 C47 C48 179.8(5) . . . . ?
C50 N3 C47 C46 -2.2(8) . . . . ?
C46 C47 C48 C49 -1.6(7) . . . . ?
N3 C47 C48 C49 176.5(4) . . . . ?
C47 C48 C49 C44 0.2(8) . . . . ?
C45 C44 C49 C48 1.8(7) . . . . ?
S2 C44 C49 C48 -179.8(4) . . . . ?
C47 N3 C50 O2 -6.2(8) . . . . ?
C47 N3 C50 N4 174.0(4) . . . . ?
C51 N4 C50 O2 4.7(8) . . . . ?
C51 N4 C50 N3 -175.5(5) . . . . ?
C50 N4 C51 C56 -179.1(5) . . . . ?
C50 N4 C51 C52 1.3(8) . . . . ?
C56 C51 C52 C53 0.4(7) . . . . ?
N4 C51 C52 C53 180.0(5) . . . . ?
C51 C52 C53 C54 -1.3(7) . . . . ?
C51 C52 C53 C57 -176.4(5) . . . . ?
C52 C53 C54 C55 0.9(8) . . . . ?
C57 C53 C54 C55 176.1(5) . . . . ?
C53 C54 C55 C56 0.3(8) . . . . ?
C53 C54 C55 C58 179.6(5) . . . . ?
C52 C51 C56 C55 0.7(7) . . . . ?
N4 C51 C56 C55 -178.9(4) . . . . ?
C54 C55 C56 C51 -1.1(7) . . . . ?
C58 C55 C56 C51 179.5(4) . . . . ?
C52 C53 C57 F8 105.8(6) . . . . ?
C54 C53 C57 F8 -69.5(7) . . . . ?
C52 C53 C57 F9 -136.1(5) . . . . ?
C54 C53 C57 F9 48.6(7) . . . . ?
C52 C53 C57 F7 -16.7(8) . . . . ?
C54 C53 C57 F7 168.0(5) . . . . ?
C54 C55 C58 F11 1.6(7) . . . . ?
C56 C55 C58 F11 -179.0(4) . . . . ?
C54 C55 C58 F10 -119.7(6) . . . . ?
C56 C55 C58 F10 59.7(7) . . . . ?
C54 C55 C58 F12 120.7(5) . . . . ?
C56 C55 C58 F12 -59.9(6) . . . . ?
C65 O3 C62 C63 -10(3) . . . . ?
O3 C62 C63 C64 17(3) . . . . ?
C62 C63 C64 C65 -23(6) . . . . ?
C63 C64 C65 O3 15(6) . . . . ?
C62 O3 C65 C64 -3(4) . . . . ?
