#------------------------------------------------------------------------------
#$Date: 2017-02-17 02:52:06 +0200 (Fri, 17 Feb 2017) $
#$Revision: 192201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/15/4331526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331526
loop_
_publ_author_name
'Acharyya, Rama'
'Dutta, Swati'
'Basuli, Falguni'
'Peng, Shie-Ming'
'Lee, Gene-Hsiang'
'Falvello, Larry R.'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Rhodium Assisted C−H Activation of Benzaldehyde Thiosemicarbazones
 and Their Oxidation via Activation of Molecular Oxygen
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1252
_journal_page_last               1259
_journal_paper_doi               10.1021/ic050505w
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C45 H38.5 N4.5 O2 P2 Rh S'
_chemical_formula_weight         871.21
_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                94.918(11)
_cell_angle_beta                 101.705(9)
_cell_angle_gamma                101.074(18)
_cell_formula_units_Z            4
_cell_length_a                   13.611(2)
_cell_length_b                   16.166(3)
_cell_length_c                   19.4501(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      13.7
_cell_volume                     4077.9(11)
_computing_cell_refinement       'CAD4/PC V2.0 (Nonius, 1996)'
_computing_data_collection       'CAD4/PC V2.0 (Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL Rel. 5.05/V (Siemens, 1996)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 SIR92 - A program for crystal structure solution. 
 Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, 
 A. (1993) J. Appl. Cryst. 26, 343-350.
;
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       'omega-theta scan'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14451
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1007
_refine_ls_number_reflns         14386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+5.9974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                9932
_reflns_number_total             14386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050505wsup1.cif
_cod_data_source_block           estr374
_cod_depositor_comments
;
 Changing the _atom_site_type_symbol data item value for hydride ion atoms
 from 'Hh' to 'H-'.

 Antanas Vaitkus,
 2017-02-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+5.9974P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+5.9974P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4078.1(12)
_cod_original_formula_sum        'C45 H38.50 N4.50 O2 P2 Rh S'
_cod_database_code               4331526
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_calc_flag
_atom_site_refinement_flags
Rh1 Rh -0.39959(3) -0.00648(3) 0.23265(2) 0.03174(12) Uani 1 d .
H1H H- -0.290(5) 0.054(4) 0.254(3) 0.038 Uiso 1 d .
P1 P -0.45557(11) 0.11924(9) 0.24865(8) 0.0365(3) Uani 1 d .
C1 C -0.5947(5) 0.1003(3) 0.2180(3) 0.0440(15) Uani 1 d .
C2 C -0.6581(5) 0.0667(4) 0.2608(4) 0.0582(18) Uani 1 d .
H2 H -0.6304 0.0611 0.3075 0.070 Uiso 1 calc R
C3 C -0.7629(6) 0.0415(5) 0.2335(5) 0.079(2) Uani 1 d .
H3 H -0.8057 0.0205 0.2626 0.094 Uiso 1 calc R
C4 C -0.8045(6) 0.0471(5) 0.1644(6) 0.092(3) Uani 1 d .
H4 H -0.8750 0.0299 0.1467 0.110 Uiso 1 calc R
C5 C -0.7426(7) 0.0778(5) 0.1214(5) 0.084(3) Uani 1 d .
H5 H -0.7708 0.0800 0.0741 0.101 Uiso 1 calc R
C6 C -0.6365(6) 0.1061(4) 0.1484(4) 0.0628(19) Uani 1 d .
H6 H -0.5946 0.1287 0.1193 0.075 Uiso 1 calc R
C7 C -0.4073(5) 0.2052(3) 0.2010(3) 0.0413(14) Uani 1 d .
C8 C -0.4412(6) 0.2810(4) 0.2073(4) 0.0626(19) Uani 1 d .
H8 H -0.4899 0.2860 0.2339 0.075 Uiso 1 calc R
C9 C -0.4037(6) 0.3481(5) 0.1748(4) 0.070(2) Uani 1 d .
H9 H -0.4263 0.3985 0.1800 0.084 Uiso 1 calc R
C10 C -0.3334(6) 0.3414(4) 0.1349(4) 0.067(2) Uani 1 d .
H10 H -0.3082 0.3873 0.1130 0.080 Uiso 1 calc R
C11 C -0.2997(5) 0.2675(5) 0.1270(4) 0.0621(19) Uani 1 d .
H11 H -0.2532 0.2623 0.0987 0.075 Uiso 1 calc R
C12 C -0.3354(5) 0.2001(4) 0.1617(3) 0.0512(16) Uani 1 d .
H12 H -0.3101 0.1508 0.1581 0.061 Uiso 1 calc R
C13 C -0.4244(5) 0.1754(4) 0.3388(3) 0.0400(14) Uani 1 d .
C14 C -0.4911(5) 0.2172(4) 0.3667(4) 0.0560(17) Uani 1 d .
H14 H -0.5571 0.2142 0.3405 0.067 Uiso 1 calc R
C15 C -0.4584(6) 0.2633(4) 0.4340(4) 0.065(2) Uani 1 d .
H15 H -0.5024 0.2918 0.4525 0.078 Uiso 1 calc R
C16 C -0.3621(6) 0.2669(5) 0.4729(4) 0.066(2) Uani 1 d .
H16 H -0.3413 0.2968 0.5182 0.079 Uiso 1 calc R
C17 C -0.2955(6) 0.2270(4) 0.4458(3) 0.0571(18) Uani 1 d .
H17 H -0.2294 0.2307 0.4723 0.069 Uiso 1 calc R
C18 C -0.3272(5) 0.1810(4) 0.3785(3) 0.0448(15) Uani 1 d .
H18 H -0.2821 0.1537 0.3602 0.054 Uiso 1 calc R
P2 P -0.31611(11) -0.11488(9) 0.21446(7) 0.0336(3) Uani 1 d .
C19 C -0.4093(4) -0.2113(4) 0.1708(3) 0.0405(14) Uani 1 d .
C20 C -0.4706(5) -0.2583(4) 0.2093(4) 0.0474(15) Uani 1 d .
H20 H -0.4570 -0.2458 0.2583 0.057 Uiso 1 calc R
C21 C -0.5515(5) -0.3233(4) 0.1746(4) 0.0622(19) Uani 1 d .
H21 H -0.5920 -0.3546 0.2006 0.075 Uiso 1 calc R
C22 C -0.5725(5) -0.3421(4) 0.1029(5) 0.069(2) Uani 1 d .
H22 H -0.6273 -0.3860 0.0802 0.082 Uiso 1 calc R
C23 C -0.5129(5) -0.2963(4) 0.0637(4) 0.0602(19) Uani 1 d .
H23 H -0.5270 -0.3097 0.0147 0.072 Uiso 1 calc R
C24 C -0.4321(5) -0.2304(4) 0.0976(3) 0.0490(15) Uani 1 d .
H24 H -0.3927 -0.1987 0.0712 0.059 Uiso 1 calc R
C25 C -0.2248(4) -0.0998(4) 0.1565(3) 0.0388(13) Uani 1 d .
C26 C -0.1918(5) -0.0216(4) 0.1357(3) 0.0502(16) Uani 1 d .
H26 H -0.2168 0.0250 0.1502 0.060 Uiso 1 calc R
C27 C -0.1208(5) -0.0130(5) 0.0929(4) 0.066(2) Uani 1 d .
H27 H -0.0981 0.0398 0.0792 0.080 Uiso 1 calc R
C28 C -0.0836(5) -0.0819(5) 0.0705(4) 0.065(2) Uani 1 d .
H28 H -0.0369 -0.0758 0.0415 0.078 Uiso 1 calc R
C29 C -0.1165(5) -0.1599(5) 0.0917(3) 0.0608(19) Uani 1 d .
H29 H -0.0914 -0.2064 0.0771 0.073 Uiso 1 calc R
C30 C -0.1862(5) -0.1690(4) 0.1342(3) 0.0469(15) Uani 1 d .
H30 H -0.2079 -0.2218 0.1483 0.056 Uiso 1 calc R
C31 C -0.2339(4) -0.1406(4) 0.2929(3) 0.0423(14) Uani 1 d .
C32 C -0.1595(5) -0.0742(4) 0.3336(3) 0.0541(17) Uani 1 d .
H32 H -0.1537 -0.0199 0.3203 0.065 Uiso 1 calc R
C33 C -0.0939(6) -0.0877(6) 0.3934(4) 0.075(2) Uani 1 d .
H33 H -0.0449 -0.0422 0.4204 0.090 Uiso 1 calc R
C34 C -0.0999(6) -0.1657(6) 0.4132(4) 0.075(2) Uani 1 d .
H34 H -0.0546 -0.1739 0.4535 0.090 Uiso 1 calc R
C35 C -0.1729(6) -0.2340(5) 0.3742(4) 0.068(2) Uani 1 d .
H35 H -0.1776 -0.2879 0.3881 0.082 Uiso 1 calc R
C36 C -0.2397(5) -0.2204(4) 0.3134(3) 0.0495(16) Uani 1 d .
H36 H -0.2886 -0.2660 0.2865 0.059 Uiso 1 calc R
N1 N -0.2831(6) -0.0155(4) 0.5241(3) 0.0682(18) Uani 1 d .
O1 O -0.3049(5) -0.0352(4) 0.5785(3) 0.0945(19) Uani 1 d .
O2 O -0.1976(6) 0.0215(5) 0.5219(3) 0.118(3) Uani 1 d .
C37 C -0.3624(5) -0.0386(4) 0.4576(3) 0.0496(16) Uani 1 d .
C38 C -0.3357(5) -0.0122(4) 0.3963(3) 0.0419(14) Uani 1 d .
H38 H -0.2701 0.0193 0.3982 0.050 Uiso 1 calc R
C39 C -0.4076(4) -0.0334(3) 0.3321(3) 0.0361(13) Uani 1 d .
C40 C -0.5056(5) -0.0826(4) 0.3324(3) 0.0410(14) Uani 1 d .
C41 C -0.5301(5) -0.1083(4) 0.3956(3) 0.0539(17) Uani 1 d .
H41 H -0.5948 -0.1406 0.3949 0.065 Uiso 1 calc R
C42 C -0.4567(6) -0.0850(4) 0.4586(3) 0.0597(19) Uani 1 d .
H42 H -0.4717 -0.1006 0.5009 0.072 Uiso 1 calc R
C43 C -0.5775(4) -0.1091(4) 0.2654(3) 0.0404(14) Uani 1 d .
H43 H -0.6425 -0.1428 0.2613 0.048 Uiso 1 calc R
N2 N -0.5460(3) -0.0829(3) 0.2113(2) 0.0339(10) Uani 1 d .
N3 N -0.6099(4) -0.1062(3) 0.1455(2) 0.0429(12) Uani 1 d .
C44 C -0.5681(5) -0.0747(4) 0.0952(3) 0.0459(15) Uani 1 d .
N4 N -0.6248(4) -0.0942(4) 0.0286(3) 0.0698(18) Uani 1 d .
H4A H -0.6855 -0.1258 0.0204 0.084 Uiso 1 calc R
H4B H -0.6005 -0.0750 -0.0058 0.084 Uiso 1 calc R
S1 S -0.44660(12) -0.00962(10) 0.10590(7) 0.0443(4) Uani 1 d .
Rh2 Rh 0.09769(3) 0.48286(3) 0.24887(2) 0.03035(11) Uani 1 d .
H2H H- 0.142(4) 0.516(4) 0.326(3) 0.036 Uiso 1 d .
P3 P -0.02716(11) 0.55611(9) 0.26805(7) 0.0326(3) Uani 1 d .
C45 C -0.1408(4) 0.5579(3) 0.1990(3) 0.0344(12) Uani 1 d .
C46 C -0.2318(4) 0.5709(4) 0.2154(3) 0.0439(15) Uani 1 d .
H46 H -0.2374 0.5755 0.2624 0.053 Uiso 1 calc R
C47 C -0.3142(5) 0.5771(4) 0.1625(3) 0.0502(16) Uani 1 d .
H47 H -0.3746 0.5862 0.1741 0.060 Uiso 1 calc R
C48 C -0.3069(5) 0.5698(4) 0.0933(4) 0.0560(18) Uani 1 d .
H48 H -0.3625 0.5736 0.0579 0.067 Uiso 1 calc R
C49 C -0.2179(6) 0.5569(4) 0.0760(3) 0.0625(19) Uani 1 d .
H49 H -0.2134 0.5520 0.0288 0.075 Uiso 1 calc R
C50 C -0.1344(5) 0.5512(4) 0.1286(3) 0.0495(16) Uani 1 d .
H50 H -0.0740 0.5428 0.1165 0.059 Uiso 1 calc R
C51 C -0.0880(4) 0.5222(4) 0.3393(3) 0.0393(13) Uani 1 d .
C52 C -0.1626(4) 0.4471(4) 0.3253(3) 0.0446(14) Uani 1 d .
H52 H -0.1805 0.4172 0.2800 0.054 Uiso 1 calc R
C53 C -0.2108(5) 0.4154(4) 0.3763(4) 0.0596(18) Uani 1 d .
H53 H -0.2606 0.3651 0.3657 0.072 Uiso 1 calc R
C54 C -0.1832(6) 0.4601(5) 0.4433(4) 0.070(2) Uani 1 d .
H54 H -0.2151 0.4400 0.4784 0.084 Uiso 1 calc R
C55 C -0.1102(6) 0.5331(5) 0.4585(4) 0.0632(19) Uani 1 d .
H55 H -0.0919 0.5618 0.5043 0.076 Uiso 1 calc R
C56 C -0.0622(5) 0.5658(4) 0.4070(3) 0.0505(16) Uani 1 d .
H56 H -0.0132 0.6166 0.4180 0.061 Uiso 1 calc R
C57 C 0.0297(4) 0.6696(3) 0.2936(3) 0.0360(13) Uani 1 d .
C58 C -0.0104(5) 0.7310(4) 0.2596(3) 0.0485(16) Uani 1 d .
H58 H -0.0696 0.7147 0.2236 0.058 Uiso 1 calc R
C59 C 0.0355(6) 0.8165(4) 0.2778(4) 0.0628(19) Uani 1 d .
H59 H 0.0071 0.8569 0.2541 0.075 Uiso 1 calc R
C60 C 0.1224(6) 0.8414(4) 0.3305(3) 0.062(2) Uani 1 d .
H60 H 0.1535 0.8987 0.3429 0.075 Uiso 1 calc R
C61 C 0.1632(5) 0.7809(4) 0.3649(3) 0.0565(17) Uani 1 d .
H61 H 0.2222 0.7976 0.4010 0.068 Uiso 1 calc R
C62 C 0.1186(5) 0.6967(4) 0.3470(3) 0.0505(16) Uani 1 d .
H62 H 0.1479 0.6568 0.3707 0.061 Uiso 1 calc R
P4 P 0.24766(11) 0.43285(9) 0.27063(7) 0.0332(3) Uani 1 d .
C63 C 0.2755(5) 0.3856(4) 0.1902(3) 0.0404(14) Uani 1 d .
C64 C 0.3499(5) 0.4288(5) 0.1599(3) 0.0584(18) Uani 1 d .
H64 H 0.3917 0.4801 0.1832 0.070 Uiso 1 calc R
C65 C 0.3626(6) 0.3958(6) 0.0946(4) 0.073(2) Uani 1 d .
H65 H 0.4125 0.4257 0.0743 0.087 Uiso 1 calc R
C66 C 0.3029(7) 0.3202(6) 0.0597(4) 0.078(3) Uani 1 d .
H66 H 0.3134 0.2977 0.0168 0.094 Uiso 1 calc R
C67 C 0.2279(7) 0.2780(5) 0.0887(4) 0.070(2) Uani 1 d .
H67 H 0.1859 0.2274 0.0645 0.084 Uiso 1 calc R
C68 C 0.2130(5) 0.3090(4) 0.1533(3) 0.0555(17) Uani 1 d .
H68 H 0.1616 0.2790 0.1723 0.067 Uiso 1 calc R
C69 C 0.2514(4) 0.3564(4) 0.3350(3) 0.0405(14) Uani 1 d .
C70 C 0.2442(5) 0.2704(4) 0.3194(3) 0.0556(18) Uani 1 d .
H70 H 0.2436 0.2479 0.2736 0.067 Uiso 1 calc R
C71 C 0.2378(6) 0.2168(5) 0.3715(4) 0.068(2) Uani 1 d .
H71 H 0.2300 0.1585 0.3598 0.082 Uiso 1 calc R
C72 C 0.2430(6) 0.2492(5) 0.4390(4) 0.075(2) Uani 1 d .
H72 H 0.2417 0.2137 0.4742 0.090 Uiso 1 calc R
C73 C 0.2500(6) 0.3341(5) 0.4548(4) 0.073(2) Uani 1 d .
H73 H 0.2508 0.3564 0.5007 0.088 Uiso 1 calc R
C74 C 0.2558(5) 0.3866(4) 0.4043(3) 0.0577(18) Uani 1 d .
H74 H 0.2628 0.4447 0.4167 0.069 Uiso 1 calc R
C75 C 0.3658(4) 0.5108(4) 0.3127(3) 0.0434(14) Uani 1 d .
C76 C 0.3653(5) 0.5950(4) 0.3321(3) 0.0479(15) Uani 1 d .
H76 H 0.3039 0.6136 0.3229 0.058 Uiso 1 calc R
C77 C 0.4566(6) 0.6521(5) 0.3654(4) 0.067(2) Uani 1 d .
H77 H 0.4554 0.7082 0.3797 0.080 Uiso 1 calc R
C78 C 0.5464(6) 0.6267(6) 0.3772(4) 0.083(3) Uani 1 d .
H78 H 0.6069 0.6654 0.3989 0.100 Uiso 1 calc R
C79 C 0.5488(6) 0.5438(6) 0.3573(5) 0.087(3) Uani 1 d .
H79 H 0.6112 0.5267 0.3649 0.104 Uiso 1 calc R
C80 C 0.4590(5) 0.4853(5) 0.3260(4) 0.066(2) Uani 1 d .
H80 H 0.4610 0.4289 0.3138 0.079 Uiso 1 calc R
N5 N -0.0447(4) 0.2212(4) 0.3952(3) 0.0579(15) Uani 1 d .
O3 O -0.0768(5) 0.1458(3) 0.3954(3) 0.0883(18) Uani 1 d .
O4 O -0.0224(4) 0.2720(3) 0.4489(3) 0.0767(16) Uani 1 d .
C81 C -0.0375(4) 0.2527(4) 0.3279(3) 0.0465(15) Uani 1 d .
C82 C 0.0098(4) 0.3371(4) 0.3293(3) 0.0392(13) Uani 1 d .
H82 H 0.0344 0.3720 0.3724 0.047 Uiso 1 calc R
C83 C 0.0209(4) 0.3699(3) 0.2667(3) 0.0365(13) Uani 1 d .
C84 C -0.0212(4) 0.3140(4) 0.2026(3) 0.0416(14) Uani 1 d .
C85 C -0.0671(5) 0.2285(4) 0.2040(3) 0.0567(18) Uani 1 d .
H85 H -0.0931 0.1926 0.1615 0.068 Uiso 1 calc R
C86 C -0.0744(5) 0.1973(4) 0.2660(4) 0.0603(19) Uani 1 d .
H86 H -0.1033 0.1405 0.2665 0.072 Uiso 1 calc R
C87 C -0.0115(5) 0.3485(4) 0.1384(3) 0.0442(15) Uani 1 d .
H87 H -0.0409 0.3171 0.0942 0.053 Uiso 1 calc R
N6 N 0.0402(3) 0.4256(3) 0.1452(2) 0.0359(11) Uani 1 d .
N7 N 0.0543(4) 0.4623(3) 0.0856(2) 0.0426(12) Uani 1 d .
C88 C 0.1140(5) 0.5385(4) 0.1014(3) 0.0412(14) Uani 1 d .
N8 N 0.1298(4) 0.5816(3) 0.0460(3) 0.0589(15) Uani 1 d .
H8A H 0.1012 0.5586 0.0033 0.071 Uiso 1 calc R
H8B H 0.1684 0.6318 0.0537 0.071 Uiso 1 calc R
S2 S 0.17389(12) 0.59216(9) 0.18555(8) 0.0416(3) Uani 1 d .
N9 N -0.1256(8) 0.1810(7) 0.0003(5) 0.147(4) Uani 1 d .
C89 C -0.1373(8) 0.1905(6) -0.0598(7) 0.108(3) Uani 1 d .
C90 C -0.1563(8) 0.1971(7) -0.1327(5) 0.139(5) Uani 1 d .
H89A H -0.1847 0.1417 -0.1590 0.208 Uiso 1 calc R
H89B H -0.0931 0.2209 -0.1453 0.208 Uiso 1 calc R
H89C H -0.2040 0.2334 -0.1436 0.208 Uiso 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'
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'
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'
H- H- 0.0000 0.0000 '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_publ_flag
H1H Rh1 C39 97(2) y
H1H Rh1 N2 176(2) y
C39 Rh1 N2 80.2(2) y
H1H Rh1 P2 86(2) y
C39 Rh1 P2 92.01(15) y
N2 Rh1 P2 95.99(12) y
H1H Rh1 P1 84(2) y
C39 Rh1 P1 92.89(15) y
N2 Rh1 P1 94.29(12) y
P2 Rh1 P1 169.23(6) y
H1H Rh1 S1 103(2) y
C39 Rh1 S1 159.99(17) y
N2 Rh1 S1 79.91(12) y
P2 Rh1 S1 88.14(5) y
P1 Rh1 S1 90.51(6) y
C1 P1 C7 103.9(3) ?
C1 P1 C13 106.6(3) ?
C7 P1 C13 100.4(3) ?
C1 P1 Rh1 110.34(19) ?
C7 P1 Rh1 117.0(2) ?
C13 P1 Rh1 117.25(18) ?
C6 C1 C2 119.6(6) ?
C6 C1 P1 119.5(5) ?
C2 C1 P1 120.1(5) ?
C3 C2 C1 119.6(7) ?
C3 C2 H2 120.2 ?
C1 C2 H2 120.2 ?
C4 C3 C2 120.9(8) ?
C4 C3 H3 119.5 ?
C2 C3 H3 119.5 ?
C5 C4 C3 120.0(8) ?
C5 C4 H4 120.0 ?
C3 C4 H4 120.0 ?
C4 C5 C6 120.2(8) ?
C4 C5 H5 119.9 ?
C6 C5 H5 119.9 ?
C1 C6 C5 119.7(8) ?
C1 C6 H6 120.2 ?
C5 C6 H6 120.2 ?
C12 C7 C8 118.1(6) ?
C12 C7 P1 122.8(4) ?
C8 C7 P1 119.0(5) ?
C9 C8 C7 120.7(7) ?
C9 C8 H8 119.7 ?
C7 C8 H8 119.6 ?
C10 C9 C8 120.4(7) ?
C10 C9 H9 119.8 ?
C8 C9 H9 119.8 ?
C9 C10 C11 120.2(7) ?
C9 C10 H10 119.9 ?
C11 C10 H10 119.9 ?
C10 C11 C12 119.6(7) ?
C10 C11 H11 120.2 ?
C12 C11 H11 120.2 ?
C7 C12 C11 121.0(6) ?
C7 C12 H12 119.5 ?
C11 C12 H12 119.5 ?
C18 C13 C14 119.0(6) ?
C18 C13 P1 117.3(4) ?
C14 C13 P1 123.6(5) ?
C15 C14 C13 119.8(6) ?
C15 C14 H14 120.1 ?
C13 C14 H14 120.1 ?
C16 C15 C14 120.2(7) ?
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C15 C16 C17 120.7(7) ?
C15 C16 H16 119.7 ?
C17 C16 H16 119.7 ?
C16 C17 C18 119.6(7) ?
C16 C17 H17 120.2 ?
C18 C17 H17 120.2 ?
C13 C18 C17 120.7(6) ?
C13 C18 H18 119.6 ?
C17 C18 H18 119.6 ?
C19 P2 C31 108.8(3) ?
C19 P2 C25 103.4(3) ?
C31 P2 C25 100.0(3) ?
C19 P2 Rh1 109.91(19) ?
C31 P2 Rh1 116.36(19) ?
C25 P2 Rh1 117.24(19) ?
C24 C19 C20 118.9(6) ?
C24 C19 P2 120.4(5) ?
C20 C19 P2 119.9(5) ?
C21 C20 C19 120.0(6) ?
C21 C20 H20 120.0 ?
C19 C20 H20 120.0 ?
C22 C21 C20 120.7(7) ?
C22 C21 H21 119.6 ?
C20 C21 H21 119.6 ?
C21 C22 C23 120.3(6) ?
C21 C22 H22 119.8 ?
C23 C22 H22 119.8 ?
C22 C23 C24 119.6(6) ?
C22 C23 H23 120.2 ?
C24 C23 H23 120.2 ?
C23 C24 C19 120.5(6) ?
C23 C24 H24 119.8 ?
C19 C24 H24 119.8 ?
C26 C25 C30 119.3(6) ?
C26 C25 P2 121.8(5) ?
C30 C25 P2 118.9(4) ?
C25 C26 C27 119.6(6) ?
C25 C26 H26 120.2 ?
C27 C26 H26 120.2 ?
C28 C27 C26 120.8(7) ?
C28 C27 H27 119.6 ?
C26 C27 H27 119.6 ?
C29 C28 C27 119.4(6) ?
C29 C28 H28 120.3 ?
C27 C28 H28 120.3 ?
C30 C29 C28 120.3(7) ?
C30 C29 H29 119.8 ?
C28 C29 H29 119.8 ?
C29 C30 C25 120.6(6) ?
C29 C30 H30 119.7 ?
C25 C30 H30 119.7 ?
C36 C31 C32 118.2(6) ?
C36 C31 P2 125.0(5) ?
C32 C31 P2 116.7(5) ?
C33 C32 C31 120.8(7) ?
C33 C32 H32 119.6 ?
C31 C32 H32 119.6 ?
C34 C33 C32 120.8(8) ?
C34 C33 H33 119.6 ?
C32 C33 H33 119.6 ?
C33 C34 C35 120.5(7) ?
C33 C34 H34 119.8 ?
C35 C34 H34 119.8 ?
C34 C35 C36 118.8(7) ?
C34 C35 H35 120.6 ?
C36 C35 H35 120.6 ?
C31 C36 C35 120.9(7) ?
C31 C36 H36 119.6 ?
C35 C36 H36 119.6 ?
O1 N1 O2 122.4(7) ?
O1 N1 C37 119.0(7) ?
O2 N1 C37 118.6(6) ?
C42 C37 C38 123.4(6) ?
C42 C37 N1 119.2(6) ?
C38 C37 N1 117.5(6) ?
C39 C38 C37 119.6(6) ?
C39 C38 H38 120.2 ?
C37 C38 H38 120.2 ?
C38 C39 C40 117.5(5) ?
C38 C39 Rh1 131.6(4) ?
C40 C39 Rh1 110.9(4) y
C41 C40 C39 121.4(6) ?
C41 C40 C43 121.1(6) ?
C39 C40 C43 117.4(5) y
C42 C41 C40 119.3(6) ?
C42 C41 H41 120.4 ?
C40 C41 H41 120.4 ?
C37 C42 C41 118.8(6) ?
C37 C42 H42 120.6 ?
C41 C42 H42 120.6 ?
N2 C43 C40 115.5(5) y
N2 C43 H43 122.2 ?
C40 C43 H43 122.2 ?
C43 N2 N3 118.9(5) y
C43 N2 Rh1 115.8(4) y
N3 N2 Rh1 125.2(3) y
C44 N3 N2 112.5(5) y
N3 C44 N4 117.0(6) ?
N3 C44 S1 126.8(4) y
N4 C44 S1 116.2(5) ?
C44 N4 H4A 120.0 ?
C44 N4 H4B 120.0 ?
H4A N4 H4B 120.0 ?
C44 S1 Rh1 95.5(2) y
H2H Rh2 C83 96(2) y
H2H Rh2 N6 175(2) y
C83 Rh2 N6 80.5(2) y
H2H Rh2 P4 78(2) y
C83 Rh2 P4 89.02(16) y
N6 Rh2 P4 97.99(13) y
H2H Rh2 P3 81(2) y
C83 Rh2 P3 94.81(16) y
N6 Rh2 P3 102.54(13) y
P4 Rh2 P3 159.47(5) y
H2H Rh2 S2 104(2) y
C83 Rh2 S2 159.79(16) y
N6 Rh2 S2 79.45(13) y
P4 Rh2 S2 90.95(5) y
P3 Rh2 S2 92.27(5) y
C51 P3 C57 105.9(3) ?
C51 P3 C45 100.5(3) ?
C57 P3 C45 101.9(2) ?
C51 P3 Rh2 113.70(18) ?
C57 P3 Rh2 110.22(19) ?
C45 P3 Rh2 122.81(18) ?
C50 C45 C46 118.6(5) ?
C50 C45 P3 119.5(4) ?
C46 C45 P3 121.8(4) ?
C47 C46 C45 120.6(6) ?
C47 C46 H46 119.7 ?
C45 C46 H46 119.7 ?
C48 C47 C46 120.1(6) ?
C48 C47 H47 119.9 ?
C46 C47 H47 119.9 ?
C47 C48 C49 120.2(6) ?
C47 C48 H48 119.9 ?
C49 C48 H48 119.9 ?
C48 C49 C50 120.3(6) ?
C48 C49 H49 119.9 ?
C50 C49 H49 119.9 ?
C45 C50 C49 120.2(6) ?
C45 C50 H50 119.9 ?
C49 C50 H50 119.9 ?
C56 C51 C52 118.1(6) ?
C56 C51 P3 123.6(5) ?
C52 C51 P3 118.2(4) ?
C53 C52 C51 122.3(6) ?
C53 C52 H52 118.8 ?
C51 C52 H52 118.8 ?
C52 C53 C54 118.2(6) ?
C52 C53 H53 120.9 ?
C54 C53 H53 120.9 ?
C55 C54 C53 120.7(7) ?
C55 C54 H54 119.7 ?
C53 C54 H54 119.7 ?
C54 C55 C56 121.3(7) ?
C54 C55 H55 119.3 ?
C56 C55 H55 119.3 ?
C51 C56 C55 119.3(6) ?
C51 C56 H56 120.3 ?
C55 C56 H56 120.3 ?
C58 C57 C62 117.4(5) ?
C58 C57 P3 121.9(4) ?
C62 C57 P3 120.6(4) ?
C57 C58 C59 121.4(6) ?
C57 C58 H58 119.3 ?
C59 C58 H58 119.3 ?
C60 C59 C58 120.1(6) ?
C60 C59 H59 120.0 ?
C58 C59 H59 120.0 ?
C59 C60 C61 119.2(6) ?
C59 C60 H60 120.4 ?
C61 C60 H60 120.4 ?
C62 C61 C60 120.9(6) ?
C62 C61 H61 119.5 ?
C60 C61 H61 119.5 ?
C61 C62 C57 121.0(6) ?
C61 C62 H62 119.5 ?
C57 C62 H62 119.5 ?
C63 P4 C75 104.2(3) ?
C63 P4 C69 108.5(3) ?
C75 P4 C69 99.4(3) ?
C63 P4 Rh2 112.63(18) ?
C75 P4 Rh2 116.7(2) ?
C69 P4 Rh2 114.17(19) ?
C64 C63 C68 118.4(6) ?
C64 C63 P4 120.9(5) ?
C68 C63 P4 120.2(5) ?
C63 C64 C65 120.1(7) ?
C63 C64 H64 119.9 ?
C65 C64 H64 119.9 ?
C66 C65 C64 121.0(8) ?
C66 C65 H65 119.5 ?
C64 C65 H65 119.5 ?
C67 C66 C65 119.1(7) ?
C67 C66 H66 120.5 ?
C65 C66 H66 120.5 ?
C66 C67 C68 121.4(7) ?
C66 C67 H67 119.3 ?
C68 C67 H67 119.3 ?
C67 C68 C63 119.9(7) ?
C67 C68 H68 120.1 ?
C63 C68 H68 120.1 ?
C70 C69 C74 117.2(6) ?
C70 C69 P4 125.5(5) ?
C74 C69 P4 117.2(5) ?
C69 C70 C71 120.6(6) ?
C69 C70 H70 119.7 ?
C71 C70 H70 119.7 ?
C72 C71 C70 120.3(7) ?
C72 C71 H71 119.8 ?
C70 C71 H71 119.8 ?
C71 C72 C73 119.3(7) ?
C71 C72 H72 120.4 ?
C73 C72 H72 120.4 ?
C74 C73 C72 120.6(7) ?
C74 C73 H73 119.7 ?
C72 C73 H73 119.7 ?
C73 C74 C69 121.9(7) ?
C73 C74 H74 119.1 ?
C69 C74 H74 119.1 ?
C76 C75 C80 118.5(6) ?
C76 C75 P4 121.8(5) ?
C80 C75 P4 119.6(5) ?
C75 C76 C77 120.1(6) ?
C75 C76 H76 119.9 ?
C77 C76 H76 119.9 ?
C78 C77 C76 120.6(7) ?
C78 C77 H77 119.7 ?
C76 C77 H77 119.7 ?
C77 C78 C79 120.2(7) ?
C77 C78 H78 119.9 ?
C79 C78 H78 119.9 ?
C78 C79 C80 120.4(8) ?
C78 C79 H79 119.8 ?
C80 C79 H79 119.8 ?
C79 C80 C75 120.2(7) ?
C79 C80 H80 119.9 ?
C75 C80 H80 119.9 ?
O3 N5 O4 122.1(6) ?
O3 N5 C81 118.9(6) ?
O4 N5 C81 118.9(6) ?
C86 C81 C82 122.7(6) ?
C86 C81 N5 119.2(6) ?
C82 C81 N5 118.1(6) ?
C81 C82 C83 120.5(5) ?
C81 C82 H82 119.8 ?
C83 C82 H82 119.8 ?
C82 C83 C84 117.0(5) ?
C82 C83 Rh2 131.6(4) ?
C84 C83 Rh2 111.3(4) y
C85 C84 C83 120.4(5) ?
C85 C84 C87 122.9(5) ?
C83 C84 C87 116.7(5) y
C86 C85 C84 121.5(6) ?
C86 C85 H85 119.2 ?
C84 C85 H85 119.2 ?
C85 C86 C81 117.9(6) ?
C85 C86 H86 121.1 ?
C81 C86 H86 121.1 ?
N6 C87 C84 116.3(5) y
N6 C87 H87 121.9 ?
C84 C87 H87 121.8 ?
C87 N6 N7 119.4(5) y
C87 N6 Rh2 114.9(4) y
N7 N6 Rh2 125.7(4) y
C88 N7 N6 112.0(4) y
N7 C88 N8 116.6(5) ?
N7 C88 S2 127.5(4) y
N8 C88 S2 115.9(5) ?
C88 N8 H8A 120.0 ?
C88 N8 H8B 120.0 ?
H8A N8 H8B 120.0 ?
C88 S2 Rh2 95.2(2) y
N9 C89 C90 176.4(11) ?
C89 C90 H89A 109.5 ?
C89 C90 H89B 109.5 ?
H89A C90 H89B 109.5 ?
C89 C90 H89C 109.5 ?
H89A C90 H89C 109.5 ?
H89B C90 H89C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 H1H 1.57(6) y
Rh1 C39 2.038(5) y
Rh1 N2 2.074(4) y
Rh1 P2 2.3041(15) y
Rh1 P1 2.3218(16) y
Rh1 S1 2.4116(15) y
P1 C1 1.824(6) ?
P1 C7 1.827(6) ?
P1 C13 1.831(6) ?
C1 C6 1.378(9) ?
C1 C2 1.386(9) ?
C2 C3 1.384(9) ?
C2 H2 0.9300 ?
C3 C4 1.366(12) ?
C3 H3 0.9300 ?
C4 C5 1.359(12) ?
C4 H4 0.9300 ?
C5 C6 1.403(10) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C12 1.369(8) ?
C7 C8 1.393(8) ?
C8 C9 1.369(9) ?
C8 H8 0.9300 ?
C9 C10 1.362(10) ?
C9 H9 0.9300 ?
C10 C11 1.367(10) ?
C10 H10 0.9300 ?
C11 C12 1.391(8) ?
C11 H11 0.9300 ?
C12 H12 0.9300 ?
C13 C18 1.371(8) ?
C13 C14 1.397(8) ?
C14 C15 1.391(9) ?
C14 H14 0.9300 ?
C15 C16 1.361(10) ?
C15 H15 0.9300 ?
C16 C17 1.369(9) ?
C16 H16 0.9300 ?
C17 C18 1.391(8) ?
C17 H17 0.9300 ?
C18 H18 0.9300 ?
P2 C19 1.826(6) ?
P2 C31 1.830(6) ?
P2 C25 1.837(6) ?
C19 C24 1.388(8) ?
C19 C20 1.393(8) ?
C20 C21 1.379(9) ?
C20 H20 0.9300 ?
C21 C22 1.362(10) ?
C21 H21 0.9300 ?
C22 C23 1.380(10) ?
C22 H22 0.9300 ?
C23 C24 1.384(8) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
C25 C26 1.381(8) ?
C25 C30 1.396(8) ?
C26 C27 1.394(9) ?
C26 H26 0.9300 ?
C27 C28 1.381(10) ?
C27 H27 0.9300 ?
C28 C29 1.380(10) ?
C28 H28 0.9300 ?
C29 C30 1.376(9) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 C36 1.375(8) ?
C31 C32 1.384(8) ?
C32 C33 1.376(8) ?
C32 H32 0.9300 ?
C33 C34 1.343(10) ?
C33 H33 0.9300 ?
C34 C35 1.382(11) ?
C34 H34 0.9300 ?
C35 C36 1.399(9) ?
C35 H35 0.9300 ?
C36 H36 0.9300 ?
N1 O1 1.206(7) ?
N1 O2 1.213(8) ?
N1 C37 1.475(8) ?
C37 C42 1.361(9) ?
C37 C38 1.393(8) ?
C38 C39 1.391(7) ?
C38 H38 0.9300 ?
C39 C40 1.418(8) y
C40 C41 1.412(8) ?
C40 C43 1.438(8) y
C41 C42 1.387(9) ?
C41 H41 0.9300 ?
C42 H42 0.9300 ?
C43 N2 1.288(7) y
C43 H43 0.9300 ?
N2 N3 1.370(6) y
N3 C44 1.319(7) y
C44 N4 1.343(7) ?
C44 S1 1.743(6) y
N4 H4A 0.8600 ?
N4 H4B 0.8600 ?
Rh2 H2H 1.50(6) y
Rh2 C83 2.018(5) y
Rh2 N6 2.072(4) y
Rh2 P4 2.3112(15) y
Rh2 P3 2.3202(15) y
Rh2 S2 2.4294(16) y
P3 C51 1.825(6) ?
P3 C57 1.831(5) ?
P3 C45 1.838(5) ?
C45 C50 1.386(8) ?
C45 C46 1.389(8) ?
C46 C47 1.387(8) ?
C46 H46 0.9300 ?
C47 C48 1.366(9) ?
C47 H47 0.9300 ?
C48 C49 1.369(9) ?
C48 H48 0.9300 ?
C49 C50 1.390(8) ?
C49 H49 0.9300 ?
C50 H50 0.9300 ?
C51 C56 1.384(8) ?
C51 C52 1.391(8) ?
C52 C53 1.377(8) ?
C52 H52 0.9300 ?
C53 C54 1.378(10) ?
C53 H53 0.9300 ?
C54 C55 1.355(10) ?
C54 H54 0.9300 ?
C55 C56 1.390(9) ?
C55 H55 0.9300 ?
C56 H56 0.9300 ?
C57 C58 1.376(8) ?
C57 C62 1.393(8) ?
C58 C59 1.386(8) ?
C58 H58 0.9300 ?
C59 C60 1.366(9) ?
C59 H59 0.9300 ?
C60 C61 1.373(9) ?
C60 H60 0.9300 ?
C61 C62 1.363(8) ?
C61 H61 0.9300 ?
C62 H62 0.9300 ?
P4 C63 1.822(6) ?
P4 C75 1.832(6) ?
P4 C69 1.834(6) ?
C63 C64 1.380(9) ?
C63 C68 1.403(8) ?
C64 C65 1.392(9) ?
C64 H64 0.9300 ?
C65 C66 1.367(11) ?
C65 H65 0.9300 ?
C66 C67 1.363(11) ?
C66 H66 0.9300 ?
C67 C68 1.379(9) ?
C67 H67 0.9300 ?
C68 H68 0.9300 ?
C69 C70 1.377(8) ?
C69 C74 1.378(8) ?
C70 C71 1.394(9) ?
C70 H70 0.9300 ?
C71 C72 1.355(10) ?
C71 H71 0.9300 ?
C72 C73 1.362(10) ?
C72 H72 0.9300 ?
C73 C74 1.358(9) ?
C73 H73 0.9300 ?
C74 H74 0.9300 ?
C75 C76 1.382(8) ?
C75 C80 1.390(8) ?
C76 C77 1.395(9) ?
C76 H76 0.9300 ?
C77 C78 1.346(11) ?
C77 H77 0.9300 ?
C78 C79 1.372(11) ?
C78 H78 0.9300 ?
C79 C80 1.383(10) ?
C79 H79 0.9300 ?
C80 H80 0.9300 ?
N5 O3 1.215(7) ?
N5 O4 1.219(7) ?
N5 C81 1.459(8) ?
C81 C86 1.379(9) ?
C81 C82 1.388(8) ?
C82 C83 1.393(7) ?
C82 H82 0.9300 ?
C83 C84 1.421(7) y
C84 C85 1.407(8) ?
C84 C87 1.431(8) y
C85 C86 1.361(8) ?
C85 H85 0.9300 ?
C86 H86 0.9300 ?
C87 N6 1.289(7) y
C87 H87 0.9300 ?
N6 N7 1.378(6) y
N7 C88 1.312(7) y
C88 N8 1.365(7) y
C88 S2 1.743(6) y
N8 H8A 0.8600 ?
N8 H8B 0.8600 ?
N9 C89 1.176(13) ?
C89 C90 1.406(14) ?
C90 H89A 0.9600 ?
C90 H89B 0.9600 ?
C90 H89C 0.9600 ?
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
H1H Rh1 P1 C1 171(2)
C39 Rh1 P1 C1 -92.5(3)
N2 Rh1 P1 C1 -12.2(3)
P2 Rh1 P1 C1 150.5(3)
S1 Rh1 P1 C1 67.7(2)
H1H Rh1 P1 C7 53(2)
C39 Rh1 P1 C7 149.0(3)
N2 Rh1 P1 C7 -130.6(2)
P2 Rh1 P1 C7 32.0(4)
S1 Rh1 P1 C7 -50.7(2)
H1H Rh1 P1 C13 -67(2)
C39 Rh1 P1 C13 29.7(3)
N2 Rh1 P1 C13 110.1(3)
P2 Rh1 P1 C13 -87.3(4)
S1 Rh1 P1 C13 -170.0(2)
C7 P1 C1 C6 37.3(6)
C13 P1 C1 C6 142.8(5)
Rh1 P1 C1 C6 -88.9(5)
C7 P1 C1 C2 -153.5(5)
C13 P1 C1 C2 -48.0(6)
Rh1 P1 C1 C2 80.3(5)
C6 C1 C2 C3 -1.8(10)
P1 C1 C2 C3 -171.0(5)
C1 C2 C3 C4 1.9(11)
C2 C3 C4 C5 0.0(13)
C3 C4 C5 C6 -1.9(13)
C2 C1 C6 C5 -0.1(10)
P1 C1 C6 C5 169.2(5)
C4 C5 C6 C1 2.0(11)
C1 P1 C7 C12 -126.8(5)
C13 P1 C7 C12 123.0(5)
Rh1 P1 C7 C12 -4.9(6)
C1 P1 C7 C8 56.2(6)
C13 P1 C7 C8 -53.9(6)
Rh1 P1 C7 C8 178.1(4)
C12 C7 C8 C9 0.2(10)
P1 C7 C8 C9 177.3(6)
C7 C8 C9 C10 0.9(11)
C8 C9 C10 C11 0.0(12)
C9 C10 C11 C12 -1.9(11)
C8 C7 C12 C11 -2.1(10)
P1 C7 C12 C11 -179.1(5)
C10 C11 C12 C7 3.0(10)
C1 P1 C13 C18 166.7(4)
C7 P1 C13 C18 -85.3(5)
Rh1 P1 C13 C18 42.5(5)
C1 P1 C13 C14 -18.0(6)
C7 P1 C13 C14 90.1(6)
Rh1 P1 C13 C14 -142.1(5)
C18 C13 C14 C15 -0.2(10)
P1 C13 C14 C15 -175.5(5)
C13 C14 C15 C16 -0.7(11)
C14 C15 C16 C17 1.5(11)
C15 C16 C17 C18 -1.3(11)
C14 C13 C18 C17 0.4(9)
P1 C13 C18 C17 176.0(5)
C16 C17 C18 C13 0.3(10)
H1H Rh1 P2 C19 -170(2)
C39 Rh1 P2 C19 93.5(3)
N2 Rh1 P2 C19 13.2(2)
P1 Rh1 P2 C19 -149.4(3)
S1 Rh1 P2 C19 -66.5(2)
H1H Rh1 P2 C31 66(2)
C39 Rh1 P2 C31 -30.6(3)
N2 Rh1 P2 C31 -110.9(3)
P1 Rh1 P2 C31 86.5(4)
S1 Rh1 P2 C31 169.4(2)
H1H Rh1 P2 C25 -52(2)
C39 Rh1 P2 C25 -148.8(3)
N2 Rh1 P2 C25 130.8(2)
P1 Rh1 P2 C25 -31.8(4)
S1 Rh1 P2 C25 51.2(2)
C31 P2 C19 C24 -137.4(5)
C25 P2 C19 C24 -31.8(5)
Rh1 P2 C19 C24 94.2(5)
C31 P2 C19 C20 53.6(5)
C25 P2 C19 C20 159.2(5)
Rh1 P2 C19 C20 -74.9(5)
C24 C19 C20 C21 0.9(9)
P2 C19 C20 C21 170.1(5)
C19 C20 C21 C22 -0.2(10)
C20 C21 C22 C23 0.1(11)
C21 C22 C23 C24 -0.7(11)
C22 C23 C24 C19 1.4(10)
C20 C19 C24 C23 -1.5(9)
P2 C19 C24 C23 -170.6(5)
C19 P2 C25 C26 133.4(5)
C31 P2 C25 C26 -114.4(5)
Rh1 P2 C25 C26 12.3(6)
C19 P2 C25 C30 -47.9(5)
C31 P2 C25 C30 64.3(5)
Rh1 P2 C25 C30 -168.9(4)
C30 C25 C26 C27 0.0(9)
P2 C25 C26 C27 178.7(5)
C25 C26 C27 C28 0.6(10)
C26 C27 C28 C29 -0.8(11)
C27 C28 C29 C30 0.5(11)
C28 C29 C30 C25 0.1(10)
C26 C25 C30 C29 -0.3(9)
P2 C25 C30 C29 -179.1(5)
C19 P2 C31 C36 2.4(6)
C25 P2 C31 C36 -105.6(5)
Rh1 P2 C31 C36 127.1(5)
C19 P2 C31 C32 -178.8(5)
C25 P2 C31 C32 73.2(5)
Rh1 P2 C31 C32 -54.1(5)
C36 C31 C32 C33 -0.8(10)
P2 C31 C32 C33 -179.8(6)
C31 C32 C33 C34 0.8(12)
C32 C33 C34 C35 -0.7(13)
C33 C34 C35 C36 0.6(12)
C32 C31 C36 C35 0.8(9)
P2 C31 C36 C35 179.6(5)
C34 C35 C36 C31 -0.7(10)
O1 N1 C37 C42 -3.0(10)
O2 N1 C37 C42 175.8(7)
O1 N1 C37 C38 177.8(6)
O2 N1 C37 C38 -3.5(10)
C42 C37 C38 C39 0.1(9)
N1 C37 C38 C39 179.3(5)
C37 C38 C39 C40 -1.0(8)
C37 C38 C39 Rh1 179.3(4)
H1H Rh1 C39 C38 -6(2)
N2 Rh1 C39 C38 176.5(6)
P2 Rh1 C39 C38 80.8(5)
P1 Rh1 C39 C38 -89.6(5)
S1 Rh1 C39 C38 170.9(3)
H1H Rh1 C39 C40 174(2)
N2 Rh1 C39 C40 -3.2(4)
P2 Rh1 C39 C40 -99.0(4)
P1 Rh1 C39 C40 90.6(4)
S1 Rh1 C39 C40 -8.9(8)
C38 C39 C40 C41 1.0(8)
Rh1 C39 C40 C41 -179.2(5)
C38 C39 C40 C43 -176.0(5)
Rh1 C39 C40 C43 3.8(6)
C39 C40 C41 C42 -0.1(9)
C43 C40 C41 C42 176.8(6)
C38 C37 C42 C41 0.8(10)
N1 C37 C42 C41 -178.4(6)
C40 C41 C42 C37 -0.8(10)
C41 C40 C43 N2 -178.8(5)
C39 C40 C43 N2 -1.8(8)
C40 C43 N2 N3 179.4(5)
C40 C43 N2 Rh1 -1.2(6)
H1H Rh1 N2 C43 -34(31)
C39 Rh1 N2 C43 2.5(4)
P2 Rh1 N2 C43 93.6(4)
P1 Rh1 N2 C43 -89.7(4)
S1 Rh1 N2 C43 -179.4(4)
H1H Rh1 N2 N3 146(31)
C39 Rh1 N2 N3 -178.1(4)
P2 Rh1 N2 N3 -87.1(4)
P1 Rh1 N2 N3 89.7(4)
S1 Rh1 N2 N3 -0.1(4)
C43 N2 N3 C44 179.7(5)
Rh1 N2 N3 C44 0.4(7)
N2 N3 C44 N4 179.8(5)
N2 N3 C44 S1 -0.7(8)
N3 C44 S1 Rh1 0.6(6)
N4 C44 S1 Rh1 -179.9(5)
H1H Rh1 S1 C44 -178(2)
C39 Rh1 S1 C44 5.4(5)
N2 Rh1 S1 C44 -0.2(2)
P2 Rh1 S1 C44 96.2(2)
P1 Rh1 S1 C44 -94.5(2)
H2H Rh2 P3 C51 -57(2)
C83 Rh2 P3 C51 37.7(3)
N6 Rh2 P3 C51 119.0(2)
P4 Rh2 P3 C51 -62.4(3)
S2 Rh2 P3 C51 -161.3(2)
H2H Rh2 P3 C57 62(2)
C83 Rh2 P3 C57 156.4(2)
N6 Rh2 P3 C57 -122.3(2)
P4 Rh2 P3 C57 56.3(2)
S2 Rh2 P3 C57 -42.56(19)
H2H Rh2 P3 C45 -179(2)
C83 Rh2 P3 C45 -83.7(3)
N6 Rh2 P3 C45 -2.3(2)
P4 Rh2 P3 C45 176.2(2)
S2 Rh2 P3 C45 77.4(2)
C51 P3 C45 C50 -157.4(5)
C57 P3 C45 C50 93.7(5)
Rh2 P3 C45 C50 -30.1(5)
C51 P3 C45 C46 26.6(5)
C57 P3 C45 C46 -82.3(5)
Rh2 P3 C45 C46 153.9(4)
C50 C45 C46 C47 0.0(9)
P3 C45 C46 C47 176.0(5)
C45 C46 C47 C48 0.5(9)
C46 C47 C48 C49 -0.4(10)
C47 C48 C49 C50 0.0(11)
C46 C45 C50 C49 -0.4(9)
P3 C45 C50 C49 -176.6(5)
C48 C49 C50 C45 0.5(10)
C57 P3 C51 C56 -20.9(6)
C45 P3 C51 C56 -126.6(5)
Rh2 P3 C51 C56 100.3(5)
C57 P3 C51 C52 160.9(4)
C45 P3 C51 C52 55.2(5)
Rh2 P3 C51 C52 -77.9(5)
C56 C51 C52 C53 0.0(9)
P3 C51 C52 C53 178.3(5)
C51 C52 C53 C54 -0.2(10)
C52 C53 C54 C55 -0.4(11)
C53 C54 C55 C56 1.1(12)
C52 C51 C56 C55 0.7(9)
P3 C51 C56 C55 -177.5(5)
C54 C55 C56 C51 -1.3(11)
C51 P3 C57 C58 -108.5(5)
C45 P3 C57 C58 -3.8(6)
Rh2 P3 C57 C58 128.1(5)
C51 P3 C57 C62 74.0(5)
C45 P3 C57 C62 178.8(5)
Rh2 P3 C57 C62 -49.3(5)
C62 C57 C58 C59 -0.2(9)
P3 C57 C58 C59 -177.7(5)
C57 C58 C59 C60 0.0(11)
C58 C59 C60 C61 0.0(11)
C59 C60 C61 C62 0.3(11)
C60 C61 C62 C57 -0.5(11)
C58 C57 C62 C61 0.5(9)
P3 C57 C62 C61 178.0(5)
H2H Rh2 P4 C63 -171(2)
C83 Rh2 P4 C63 92.9(3)
N6 Rh2 P4 C63 12.5(3)
P3 Rh2 P4 C63 -166.0(2)
S2 Rh2 P4 C63 -66.9(2)
H2H Rh2 P4 C75 -51(2)
C83 Rh2 P4 C75 -146.6(3)
N6 Rh2 P4 C75 133.0(2)
P3 Rh2 P4 C75 -45.5(3)
S2 Rh2 P4 C75 53.6(2)
H2H Rh2 P4 C69 64(2)
C83 Rh2 P4 C69 -31.5(3)
N6 Rh2 P4 C69 -111.8(2)
P3 Rh2 P4 C69 69.7(3)
S2 Rh2 P4 C69 168.7(2)
C75 P4 C63 C64 -23.7(5)
C69 P4 C63 C64 -128.9(5)
Rh2 P4 C63 C64 103.7(5)
C75 P4 C63 C68 164.1(5)
C69 P4 C63 C68 58.9(5)
Rh2 P4 C63 C68 -68.6(5)
C68 C63 C64 C65 -0.7(9)
P4 C63 C64 C65 -173.1(5)
C63 C64 C65 C66 -0.7(11)
C64 C65 C66 C67 2.0(12)
C65 C66 C67 C68 -1.8(12)
C66 C67 C68 C63 0.4(11)
C64 C63 C68 C67 0.9(9)
P4 C63 C68 C67 173.3(5)
C63 P4 C69 C70 -18.5(6)
C75 P4 C69 C70 -127.1(6)
Rh2 P4 C69 C70 108.0(5)
C63 P4 C69 C74 165.5(5)
C75 P4 C69 C74 57.0(5)
Rh2 P4 C69 C74 -67.9(5)
C74 C69 C70 C71 2.3(10)
P4 C69 C70 C71 -173.6(5)
C69 C70 C71 C72 -2.8(11)
C70 C71 C72 C73 2.8(12)
C71 C72 C73 C74 -2.5(13)
C72 C73 C74 C69 2.2(12)
C70 C69 C74 C73 -2.0(10)
P4 C69 C74 C73 174.3(6)
C63 P4 C75 C76 126.3(5)
C69 P4 C75 C76 -121.7(5)
Rh2 P4 C75 C76 1.5(6)
C63 P4 C75 C80 -53.8(6)
C69 P4 C75 C80 58.1(6)
Rh2 P4 C75 C80 -178.7(5)
C80 C75 C76 C77 -1.2(9)
P4 C75 C76 C77 178.6(5)
C75 C76 C77 C78 2.0(11)
C76 C77 C78 C79 -0.9(13)
C77 C78 C79 C80 -1.0(14)
C78 C79 C80 C75 1.8(13)
C76 C75 C80 C79 -0.6(11)
P4 C75 C80 C79 179.5(6)
O3 N5 C81 C86 4.9(10)
O4 N5 C81 C86 -172.1(6)
O3 N5 C81 C82 -172.9(6)
O4 N5 C81 C82 10.1(9)
C86 C81 C82 C83 0.8(9)
N5 C81 C82 C83 178.5(5)
C81 C82 C83 C84 2.0(8)
C81 C82 C83 Rh2 -172.2(4)
H2H Rh2 C83 C82 3(2)
N6 Rh2 C83 C82 178.8(6)
P4 Rh2 C83 C82 80.5(5)
P3 Rh2 C83 C82 -79.3(5)
S2 Rh2 C83 C82 170.6(3)
H2H Rh2 C83 C84 -172(2)
N6 Rh2 C83 C84 4.3(4)
P4 Rh2 C83 C84 -93.9(4)
P3 Rh2 C83 C84 106.3(4)
S2 Rh2 C83 C84 -3.8(8)
C82 C83 C84 C85 -3.0(9)
Rh2 C83 C84 C85 172.3(5)
C82 C83 C84 C87 178.7(5)
Rh2 C83 C84 C87 -6.0(7)
C83 C84 C85 C86 1.2(10)
C87 C84 C85 C86 179.4(6)
C84 C85 C86 C81 1.6(11)
C82 C81 C86 C85 -2.6(10)
N5 C81 C86 C85 179.7(6)
C85 C84 C87 N6 -174.0(6)
C83 C84 C87 N6 4.2(8)
C84 C87 N6 N7 178.7(5)
C84 C87 N6 Rh2 -0.3(7)
H2H Rh2 N6 C87 41(23)
C83 Rh2 N6 C87 -2.4(4)
P4 Rh2 N6 C87 85.3(4)
P3 Rh2 N6 C87 -95.2(4)
S2 Rh2 N6 C87 174.8(4)
H2H Rh2 N6 N7 -137(23)
C83 Rh2 N6 N7 178.7(4)
P4 Rh2 N6 N7 -93.6(4)
P3 Rh2 N6 N7 85.9(4)
S2 Rh2 N6 N7 -4.1(4)
C87 N6 N7 C88 -175.8(5)
Rh2 N6 N7 C88 3.1(7)
N6 N7 C88 N8 -177.7(5)
N6 N7 C88 S2 1.0(8)
N7 C88 S2 Rh2 -3.5(6)
N8 C88 S2 Rh2 175.3(4)
H2H Rh2 S2 C88 179(2)
C83 Rh2 S2 C88 11.3(5)
N6 Rh2 S2 C88 3.1(2)
P4 Rh2 S2 C88 101.1(2)
P3 Rh2 S2 C88 -99.2(2)
