#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/08/2210876.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2210876
loop_
_publ_author_name
'Janse van Rensburg, J. Marthinus'
'Roodt, Andreas'
'Muller, Alfred'
_publ_section_title
;Carbonyl(8-hydroxyquinolinato)[tris(2,4-di-tert-butylphenyl)phosphite]rhodium(I)
 acetone hemisolvate
;
_journal_coeditor_code           BI2052
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2978
_journal_page_last               m2980
_journal_paper_doi               10.1107/S1600536806040189
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
[Rh (C9 H6 N O) {(C14 H21 O)3 P}(CO)], 0.5C3 H6 O
;
_chemical_formula_moiety
;
C52 H69 N O5 P Rh, 0.5C3 H6 O
;
_chemical_formula_sum            'C53.5 H72 N O5.5 P Rh'
_chemical_formula_weight         951
_chemical_name_systematic
;
Carbonyl[tris(2,4-di-tert-butylphenyl)phosphite](8-hydroxyquinolinato)
rhodium(I) acetone hemisolvate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.945(5)
_cell_length_b                   17.307(5)
_cell_length_c                   17.778(5)
_cell_measurement_reflns_used    7476
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.29
_cell_volume                     10752(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 ApexII CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            86538
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         13332
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+8.2813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                10688
_reflns_number_total             13332
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2052.cif
_cod_data_source_block           I
_cod_database_code               2210876
_cod_database_fobs_code          2210876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh 0.424373(5) 0.033301(10) 0.144019(10) 0.02034(7) Uani d . 1 . .
P P 0.369749(15) -0.00206(3) 0.19249(3) 0.01656(11) Uani d . 1 . .
N N 0.47385(6) 0.06700(12) 0.08734(11) 0.0256(4) Uani d . 1 . .
O O1 0.36793(4) -0.07805(9) 0.24404(8) 0.0184(3) Uani d . 1 . .
O O2 0.34904(4) 0.05015(9) 0.25486(8) 0.0204(3) Uani d . 1 . .
O O3 0.33881(4) -0.01596(9) 0.12782(8) 0.0183(3) Uani d . 1 . .
O O4 0.40017(5) 0.07404(11) 0.04853(10) 0.0324(4) Uani d . 1 . .
O O5 0.46625(6) -0.03168(13) 0.27429(12) 0.0467(5) Uani d . 1 . .
C C1 0.51004(7) 0.06073(16) 0.10770(15) 0.0316(5) Uani d . 1 . .
H H1 0.5157 0.0422 0.1556 0.038 Uiso calc R 1 . .
C C2 0.54035(8) 0.08093(16) 0.05978(17) 0.0379(6) Uani d . 1 . .
H H2 0.5656 0.0764 0.0758 0.046 Uiso calc R 1 . .
C C3 0.53236(8) 0.10698(16) -0.00967(17) 0.0391(7) Uani d . 1 . .
H H3 0.5523 0.1205 -0.0417 0.047 Uiso calc R 1 . .
C C4 0.49434(8) 0.11427(15) -0.03500(16) 0.0360(6) Uani d . 1 . .
C C5 0.48318(10) 0.13708(19) -0.10809(18) 0.0492(8) Uani d . 1 . .
H H5 0.5015 0.1512 -0.1435 0.059 Uiso calc R 1 . .
C C6 0.44525(11) 0.1382(2) -0.12614(18) 0.0547(9) Uani d . 1 . .
H H6 0.4382 0.1531 -0.1745 0.066 Uiso calc R 1 . .
C C7 0.41610(10) 0.11768(19) -0.07477(17) 0.0441(7) Uani d . 1 . .
H H7 0.3906 0.1192 -0.0896 0.053 Uiso calc R 1 . .
C C8 0.42560(7) 0.09532(15) -0.00249(15) 0.0316(5) Uani d . 1 . .
C C9 0.46522(7) 0.09387(14) 0.01664(15) 0.0301(5) Uani d . 1 . .
C C10 0.44919(7) -0.00647(16) 0.22511(14) 0.0293(5) Uani d . 1 . .
C C11 0.38862(6) -0.14544(12) 0.22824(12) 0.0174(4) Uani d . 1 . .
C C12 0.40013(6) -0.19175(13) 0.28920(12) 0.0190(4) Uani d . 1 . .
C C13 0.42247(6) -0.25557(13) 0.27062(13) 0.0219(4) Uani d . 1 . .
H H13 0.4313 -0.2866 0.3096 0.026 Uiso calc R 1 . .
C C14 0.43251(6) -0.27610(13) 0.19692(13) 0.0219(4) Uani d . 1 . .
C C15 0.41823(6) -0.23090(13) 0.13955(12) 0.0208(4) Uani d . 1 . .
H H15 0.4234 -0.2441 0.0899 0.025 Uiso calc R 1 . .
C C16 0.39619(6) -0.16577(13) 0.15497(12) 0.0186(4) Uani d . 1 . .
H H16 0.3866 -0.136 0.1157 0.022 Uiso calc R 1 . .
C C21 0.33962(6) 0.12834(12) 0.24597(12) 0.0199(4) Uani d . 1 . .
C C22 0.33843(6) 0.17500(13) 0.31064(12) 0.0219(4) Uani d . 1 . .
C C23 0.32617(7) 0.25056(13) 0.29940(13) 0.0245(5) Uani d . 1 . .
H H23 0.3251 0.283 0.3411 0.029 Uiso calc R 1 . .
C C24 0.31537(7) 0.28116(13) 0.22976(13) 0.0246(5) Uani d . 1 . .
C C25 0.31803(8) 0.23292(14) 0.16785(14) 0.0292(5) Uani d . 1 . .
H H25 0.3117 0.2516 0.1204 0.035 Uiso calc R 1 . .
C C26 0.33017(7) 0.15689(14) 0.17598(13) 0.0271(5) Uani d . 1 . .
H H26 0.3319 0.1251 0.134 0.033 Uiso calc R 1 . .
C C31 0.30192(6) -0.04769(12) 0.13120(12) 0.0171(4) Uani d . 1 . .
C C32 0.28317(6) -0.06078(12) 0.06263(11) 0.0176(4) Uani d . 1 . .
C C33 0.24701(6) -0.09385(12) 0.06801(12) 0.0197(4) Uani d . 1 . .
H H33 0.2337 -0.1029 0.0236 0.024 Uiso calc R 1 . .
C C34 0.22935(6) -0.11438(13) 0.13564(12) 0.0193(4) Uani d . 1 . .
C C35 0.24899(6) -0.09912(13) 0.20151(12) 0.0202(4) Uani d . 1 . .
H H35 0.238 -0.1116 0.2476 0.024 Uiso calc R 1 . .
C C36 0.28500(6) -0.06537(13) 0.19944(12) 0.0194(4) Uani d . 1 . .
H H36 0.2978 -0.0546 0.2441 0.023 Uiso calc R 1 . .
C C121 0.38749(7) -0.17576(14) 0.37054(12) 0.0226(4) Uani d . 1 . .
C C122 0.34346(7) -0.17556(17) 0.37427(14) 0.0313(5) Uani d . 1 . .
H H12D 0.3338 -0.2242 0.3564 0.047 Uiso calc R 1 . .
H H12E 0.3337 -0.1346 0.3434 0.047 Uiso calc R 1 . .
H H12F 0.3354 -0.1678 0.4254 0.047 Uiso calc R 1 . .
C C123 0.40335(8) -0.09795(15) 0.39843(14) 0.0315(5) Uani d . 1 . .
H H12G 0.3952 -0.0893 0.4493 0.047 Uiso calc R 1 . .
H H12H 0.394 -0.0571 0.3669 0.047 Uiso calc R 1 . .
H H12I 0.4308 -0.0989 0.3965 0.047 Uiso calc R 1 . .
C C124 0.40158(8) -0.23832(16) 0.42436(14) 0.0327(6) Uani d . 1 . .
H H12A 0.3915 -0.2875 0.4091 0.049 Uiso calc R 1 . .
H H12B 0.393 -0.2268 0.4744 0.049 Uiso calc R 1 . .
H H12C 0.429 -0.24 0.4234 0.049 Uiso calc R 1 . .
C C141 0.45818(7) -0.34663(15) 0.18299(14) 0.0293(5) Uani d . 1 . .
C C142 0.43893(8) -0.41933(15) 0.21416(16) 0.0357(6) Uani d . 1 . .
H H14G 0.4339 -0.4125 0.2668 0.054 Uiso calc R 1 . .
H H14H 0.4556 -0.4629 0.2072 0.054 Uiso calc R 1 . .
H H14I 0.4153 -0.4282 0.188 0.054 Uiso calc R 1 . .
C C143 0.49685(7) -0.33218(17) 0.22240(17) 0.0370(6) Uani d . 1 . .
H H14A 0.5086 -0.2867 0.2018 0.056 Uiso calc R 1 . .
H H14B 0.5133 -0.3758 0.2146 0.056 Uiso calc R 1 . .
H H14C 0.4927 -0.325 0.2753 0.056 Uiso calc R 1 . .
C C144 0.46588(10) -0.3592(2) 0.09924(16) 0.0502(8) Uani d . 1 . .
H H14D 0.4423 -0.3711 0.0741 0.075 Uiso calc R 1 . .
H H14E 0.4835 -0.4013 0.093 0.075 Uiso calc R 1 . .
H H14F 0.4767 -0.3131 0.078 0.075 Uiso calc R 1 . .
C C221 0.34997(8) 0.14491(14) 0.38870(13) 0.0275(5) Uani d . 1 . .
C C222 0.39247(8) 0.12372(17) 0.38798(17) 0.0397(6) Uani d . 1 . .
H H22G 0.3972 0.0869 0.3487 0.06 Uiso calc R 1 . .
H H22H 0.3994 0.1016 0.4356 0.06 Uiso calc R 1 . .
H H22I 0.4074 0.1693 0.3792 0.06 Uiso calc R 1 . .
C C223 0.32531(9) 0.07527(16) 0.41135(14) 0.0367(6) Uani d . 1 . .
H H22A 0.2987 0.0891 0.4086 0.055 Uiso calc R 1 . .
H H22B 0.3315 0.0601 0.4618 0.055 Uiso calc R 1 . .
H H22C 0.3303 0.033 0.3777 0.055 Uiso calc R 1 . .
C C224 0.34448(10) 0.20674(17) 0.45013(15) 0.0434(7) Uani d . 1 . .
H H22D 0.3602 0.2508 0.4389 0.065 Uiso calc R 1 . .
H H22E 0.3517 0.1858 0.498 0.065 Uiso calc R 1 . .
H H22F 0.3181 0.2222 0.4517 0.065 Uiso calc R 1 . .
C C241 0.30091(7) 0.36482(14) 0.22478(14) 0.0281(5) Uani d . 1 . .
C C242 0.33288(8) 0.42021(15) 0.24880(16) 0.0368(6) Uani d . 1 . .
H H24G 0.3411 0.4076 0.2989 0.055 Uiso calc R 1 . .
H H24H 0.3235 0.4723 0.2477 0.055 Uiso calc R 1 . .
H H24I 0.3541 0.4154 0.2148 0.055 Uiso calc R 1 . .
C C243 0.26637(8) 0.37486(15) 0.27730(15) 0.0333(6) Uani d . 1 . .
H H24A 0.2463 0.3403 0.2622 0.05 Uiso calc R 1 . .
H H24B 0.2574 0.4272 0.2745 0.05 Uiso calc R 1 . .
H H24C 0.2739 0.3634 0.328 0.05 Uiso calc R 1 . .
C C244 0.28833(10) 0.38609(16) 0.14441(15) 0.0425(7) Uani d . 1 . .
H H24D 0.3097 0.3809 0.1108 0.064 Uiso calc R 1 . .
H H24E 0.2793 0.4385 0.1436 0.064 Uiso calc R 1 . .
H H24F 0.2681 0.3521 0.1287 0.064 Uiso calc R 1 . .
C C321 0.30038(7) -0.03819(13) -0.01390(12) 0.0221(4) Uani d . 1 . .
C C322 0.33906(7) -0.07795(16) -0.02720(14) 0.0319(6) Uani d . 1 . .
H H32D 0.3575 -0.0585 0.008 0.048 Uiso calc R 1 . .
H H32E 0.3476 -0.0675 -0.0775 0.048 Uiso calc R 1 . .
H H32F 0.3363 -0.1327 -0.0204 0.048 Uiso calc R 1 . .
C C323 0.30552(8) 0.04976(15) -0.01789(14) 0.0306(5) Uani d . 1 . .
H H32A 0.325 0.0654 0.017 0.046 Uiso calc R 1 . .
H H32B 0.2818 0.0746 -0.0052 0.046 Uiso calc R 1 . .
H H32C 0.3129 0.0642 -0.0679 0.046 Uiso calc R 1 . .
C C324 0.27391(8) -0.06116(18) -0.07909(13) 0.0343(6) Uani d . 1 . .
H H32G 0.2851 -0.0451 -0.1259 0.051 Uiso calc R 1 . .
H H32H 0.2495 -0.0366 -0.0728 0.051 Uiso calc R 1 . .
H H32I 0.2706 -0.1162 -0.0793 0.051 Uiso calc R 1 . .
C C341 0.18999(6) -0.15331(14) 0.13420(13) 0.0225(4) Uani d . 1 . .
C C342 0.17545(7) -0.17148(17) 0.21320(14) 0.0324(6) Uani d . 1 . .
H H34G 0.1929 -0.2063 0.2376 0.049 Uiso calc R 1 . .
H H34H 0.1506 -0.195 0.21 0.049 Uiso calc R 1 . .
H H34I 0.1737 -0.1245 0.2418 0.049 Uiso calc R 1 . .
C C343 0.19289(7) -0.22968(14) 0.09027(15) 0.0295(5) Uani d . 1 . .
H H34A 0.2026 -0.2196 0.0407 0.044 Uiso calc R 1 . .
H H34B 0.168 -0.2528 0.0866 0.044 Uiso calc R 1 . .
H H34C 0.2099 -0.2642 0.1161 0.044 Uiso calc R 1 . .
C C344 0.16090(7) -0.09981(15) 0.09566(14) 0.0282(5) Uani d . 1 . .
H H34D 0.1587 -0.0526 0.1237 0.042 Uiso calc R 1 . .
H H34E 0.1364 -0.1249 0.0937 0.042 Uiso calc R 1 . .
H H34F 0.1694 -0.0885 0.0455 0.042 Uiso calc R 1 . .
C C40A 0.4759(2) 0.1840(6) 0.5904(6) 0.0378(14) Uani d PD 0.301(3) A 1
H H40A 0.4901 0.1365 0.5905 0.057 Uiso calc PR 0.301(3) A 1
H H40B 0.4869 0.2191 0.6261 0.057 Uiso calc PR 0.301(3) A 1
H H40C 0.4767 0.2065 0.5411 0.057 Uiso calc PR 0.301(3) A 1
C C41A 0.4215(5) 0.2420(9) 0.6470(7) 0.0378(14) Uani d PD 0.301(3) A 1
H H41A 0.4044 0.2688 0.6137 0.057 Uiso calc PR 0.301(3) A 1
H H41B 0.4439 0.2728 0.6552 0.057 Uiso calc PR 0.301(3) A 1
H H41C 0.4089 0.233 0.6942 0.057 Uiso calc PR 0.301(3) A 1
C C42A 0.4326(3) 0.1669(7) 0.6129(6) 0.0378(14) Uani d PD 0.301(3) A 1
O O6A 0.4130(3) 0.1122(5) 0.6087(5) 0.068(2) Uani d PD 0.301(3) A 1
C C40B 0.4641(4) 0.1836(10) 0.5621(8) 0.0378(14) Uani d PD 0.199(3) A 2
H H40D 0.4717 0.1332 0.5453 0.057 Uiso calc PR 0.199(3) A 2
H H40E 0.4864 0.2152 0.5692 0.057 Uiso calc PR 0.199(3) A 2
H H40F 0.4477 0.2069 0.5251 0.057 Uiso calc PR 0.199(3) A 2
C C41B 0.4205(7) 0.2424(14) 0.6645(12) 0.0378(14) Uani d PD 0.199(3) A 2
H H41D 0.3967 0.2236 0.6847 0.057 Uiso calc PR 0.199(3) A 2
H H41E 0.4153 0.2783 0.6245 0.057 Uiso calc PR 0.199(3) A 2
H H41F 0.4347 0.2679 0.7034 0.057 Uiso calc PR 0.199(3) A 2
C C42B 0.4431(4) 0.1767(10) 0.6348(8) 0.0378(14) Uani d PD 0.199(3) A 2
O O6B 0.4375(4) 0.1196(7) 0.6694(8) 0.068(2) Uani d PD 0.199(3) A 2
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C10 Rh O4 175.38(10) ?
C10 Rh N 95.37(9) y
O4 Rh N 81.00(8) y
C10 Rh P 89.88(7) y
O4 Rh P 93.64(5) y
N Rh P 174.30(6) ?
O3 P O2 106.10(8) ?
O3 P O1 105.13(8) ?
O2 P O1 92.81(8) ?
O3 P Rh 110.51(6) y
O2 P Rh 120.66(6) y
O1 P Rh 119.36(6) y
C1 N C9 119.3(2) ?
C1 N Rh 129.74(18) ?
C9 N Rh 110.80(16) ?
C11 O1 P 123.20(13) ?
C21 O2 P 124.90(14) ?
C31 O3 P 130.60(14) ?
C8 O4 Rh 113.06(16) ?
N C1 C2 122.4(3) ?
N C1 H1 118.8 ?
C2 C1 H1 118.8 ?
C3 C2 C1 119.0(3) ?
C3 C2 H2 120.5 ?
C1 C2 H2 120.5 ?
C2 C3 C4 121.3(2) ?
C2 C3 H3 119.3 ?
C4 C3 H3 119.3 ?
C3 C4 C5 125.4(3) ?
C3 C4 C9 116.6(3) ?
C5 C4 C9 117.9(3) ?
C6 C5 C4 119.3(3) ?
C6 C5 H5 120.4 ?
C4 C5 H5 120.4 ?
C5 C6 C7 123.0(3) ?
C5 C6 H6 118.5 ?
C7 C6 H6 118.5 ?
C8 C7 C6 119.9(3) ?
C8 C7 H7 120.1 ?
C6 C7 H7 120.1 ?
O4 C8 C7 123.7(3) ?
O4 C8 C9 119.0(2) ?
C7 C8 C9 117.4(2) ?
N C9 C4 121.4(2) ?
N C9 C8 115.9(2) ?
C4 C9 C8 122.6(3) ?
O5 C10 Rh 177.0(2) y
C16 C11 O1 120.15(19) ?
C16 C11 C12 121.9(2) ?
O1 C11 C12 117.87(19) ?
C13 C12 C11 115.4(2) ?
C13 C12 C121 121.81(19) ?
C11 C12 C121 122.7(2) ?
C12 C13 C14 124.3(2) ?
C12 C13 H13 117.9 ?
C14 C13 H13 117.9 ?
C15 C14 C13 117.2(2) ?
C15 C14 C141 122.9(2) ?
C13 C14 C141 119.9(2) ?
C14 C15 C16 120.9(2) ?
C14 C15 H15 119.5 ?
C16 C15 H15 119.5 ?
C11 C16 C15 120.0(2) ?
C11 C16 H16 120 ?
C15 C16 H16 120 ?
C26 C21 O2 120.27(19) ?
C26 C21 C22 121.7(2) ?
O2 C21 C22 117.99(19) ?
C23 C22 C21 115.6(2) ?
C23 C22 C221 122.0(2) ?
C21 C22 C221 122.4(2) ?
C22 C23 C24 124.5(2) ?
C22 C23 H23 117.7 ?
C24 C23 H23 117.7 ?
C25 C24 C23 117.2(2) ?
C25 C24 C241 123.0(2) ?
C23 C24 C241 119.8(2) ?
C24 C25 C26 120.6(2) ?
C24 C25 H25 119.7 ?
C26 C25 H25 119.7 ?
C21 C26 C25 120.4(2) ?
C21 C26 H26 119.8 ?
C25 C26 H26 119.8 ?
C36 C31 O3 121.12(19) ?
C36 C31 C32 121.78(19) ?
O3 C31 C32 117.10(18) ?
C33 C32 C31 115.55(19) ?
C33 C32 C321 121.40(19) ?
C31 C32 C321 123.02(19) ?
C32 C33 C34 124.42(19) ?
C32 C33 H33 117.8 ?
C34 C33 H33 117.8 ?
C35 C34 C33 117.45(19) ?
C35 C34 C341 122.94(19) ?
C33 C34 C341 119.60(19) ?
C34 C35 C36 120.5(2) ?
C34 C35 H35 119.7 ?
C36 C35 H35 119.7 ?
C31 C36 C35 120.25(19) ?
C31 C36 H36 119.9 ?
C35 C36 H36 119.9 ?
C124 C121 C12 111.68(19) ?
C124 C121 C123 107.6(2) ?
C12 C121 C123 110.93(19) ?
C124 C121 C122 107.3(2) ?
C12 C121 C122 109.15(18) ?
C123 C121 C122 110.1(2) ?
C121 C122 H12D 109.5 ?
C121 C122 H12E 109.5 ?
H12D C122 H12E 109.5 ?
C121 C122 H12F 109.5 ?
H12D C122 H12F 109.5 ?
H12E C122 H12F 109.5 ?
C121 C123 H12G 109.5 ?
C121 C123 H12H 109.5 ?
H12G C123 H12H 109.5 ?
C121 C123 H12I 109.5 ?
H12G C123 H12I 109.5 ?
H12H C123 H12I 109.5 ?
C121 C124 H12A 109.5 ?
C121 C124 H12B 109.5 ?
H12A C124 H12B 109.5 ?
C121 C124 H12C 109.5 ?
H12A C124 H12C 109.5 ?
H12B C124 H12C 109.5 ?
C144 C141 C142 108.2(2) ?
C144 C141 C14 111.9(2) ?
C142 C141 C14 109.8(2) ?
C144 C141 C143 108.1(2) ?
C142 C141 C143 110.7(2) ?
C14 C141 C143 108.0(2) ?
C141 C142 H14G 109.5 ?
C141 C142 H14H 109.5 ?
H14G C142 H14H 109.5 ?
C141 C142 H14I 109.5 ?
H14G C142 H14I 109.5 ?
H14H C142 H14I 109.5 ?
C141 C143 H14A 109.5 ?
C141 C143 H14B 109.5 ?
H14A C143 H14B 109.5 ?
C141 C143 H14C 109.5 ?
H14A C143 H14C 109.5 ?
H14B C143 H14C 109.5 ?
C141 C144 H14D 109.5 ?
C141 C144 H14E 109.5 ?
H14D C144 H14E 109.5 ?
C141 C144 H14F 109.5 ?
H14D C144 H14F 109.5 ?
H14E C144 H14F 109.5 ?
C222 C221 C223 111.0(2) ?
C222 C221 C22 109.2(2) ?
C223 C221 C22 110.8(2) ?
C222 C221 C224 107.0(2) ?
C223 C221 C224 106.8(2) ?
C22 C221 C224 111.9(2) ?
C221 C222 H22G 109.5 ?
C221 C222 H22H 109.5 ?
H22G C222 H22H 109.5 ?
C221 C222 H22I 109.5 ?
H22G C222 H22I 109.5 ?
H22H C222 H22I 109.5 ?
C221 C223 H22A 109.5 ?
C221 C223 H22B 109.5 ?
H22A C223 H22B 109.5 ?
C221 C223 H22C 109.5 ?
H22A C223 H22C 109.5 ?
H22B C223 H22C 109.5 ?
C221 C224 H22D 109.5 ?
C221 C224 H22E 109.5 ?
H22D C224 H22E 109.5 ?
C221 C224 H22F 109.5 ?
H22D C224 H22F 109.5 ?
H22E C224 H22F 109.5 ?
C242 C241 C243 109.4(2) ?
C242 C241 C24 109.5(2) ?
C243 C241 C24 109.3(2) ?
C242 C241 C244 108.5(2) ?
C243 C241 C244 108.2(2) ?
C24 C241 C244 111.9(2) ?
C241 C242 H24G 109.5 ?
C241 C242 H24H 109.5 ?
H24G C242 H24H 109.5 ?
C241 C242 H24I 109.5 ?
H24G C242 H24I 109.5 ?
H24H C242 H24I 109.5 ?
C241 C243 H24A 109.5 ?
C241 C243 H24B 109.5 ?
H24A C243 H24B 109.5 ?
C241 C243 H24C 109.5 ?
H24A C243 H24C 109.5 ?
H24B C243 H24C 109.5 ?
C241 C244 H24D 109.5 ?
C241 C244 H24E 109.5 ?
H24D C244 H24E 109.5 ?
C241 C244 H24F 109.5 ?
H24D C244 H24F 109.5 ?
H24E C244 H24F 109.5 ?
C323 C321 C322 109.5(2) ?
C323 C321 C324 107.0(2) ?
C322 C321 C324 107.3(2) ?
C323 C321 C32 109.81(18) ?
C322 C321 C32 111.51(18) ?
C324 C321 C32 111.48(19) ?
C321 C322 H32D 109.5 ?
C321 C322 H32E 109.5 ?
H32D C322 H32E 109.5 ?
C321 C322 H32F 109.5 ?
H32D C322 H32F 109.5 ?
H32E C322 H32F 109.5 ?
C321 C323 H32A 109.5 ?
C321 C323 H32B 109.5 ?
H32A C323 H32B 109.5 ?
C321 C323 H32C 109.5 ?
H32A C323 H32C 109.5 ?
H32B C323 H32C 109.5 ?
C321 C324 H32G 109.5 ?
C321 C324 H32H 109.5 ?
H32G C324 H32H 109.5 ?
C321 C324 H32I 109.5 ?
H32G C324 H32I 109.5 ?
H32H C324 H32I 109.5 ?
C342 C341 C34 111.98(19) ?
C342 C341 C344 108.3(2) ?
C34 C341 C344 109.66(19) ?
C342 C341 C343 108.2(2) ?
C34 C341 C343 109.11(19) ?
C344 C341 C343 109.57(19) ?
C341 C342 H34G 109.5 ?
C341 C342 H34H 109.5 ?
H34G C342 H34H 109.5 ?
C341 C342 H34I 109.5 ?
H34G C342 H34I 109.5 ?
H34H C342 H34I 109.5 ?
C341 C343 H34A 109.5 ?
C341 C343 H34B 109.5 ?
H34A C343 H34B 109.5 ?
C341 C343 H34C 109.5 ?
H34A C343 H34C 109.5 ?
H34B C343 H34C 109.5 ?
C341 C344 H34D 109.5 ?
C341 C344 H34E 109.5 ?
H34D C344 H34E 109.5 ?
C341 C344 H34F 109.5 ?
H34D C344 H34F 109.5 ?
H34E C344 H34F 109.5 ?
O6A C42A C41A 125.4(11) ?
O6A C42A C40A 133.7(11) ?
C41A C42A C40A 100.9(10) ?
C42B C40B H40D 109.5 ?
C42B C40B H40E 109.5 ?
H40D C40B H40E 109.5 ?
C42B C40B H40F 109.5 ?
H40D C40B H40F 109.5 ?
H40E C40B H40F 109.5 ?
C42B C41B H41D 109.5 ?
C42B C41B H41E 109.5 ?
H41D C41B H41E 109.5 ?
C42B C41B H41F 109.5 ?
H41D C41B H41F 109.5 ?
H41E C41B H41F 109.5 ?
O6B C42B C41B 111.7(14) ?
O6B C42B C40B 126.9(16) ?
C41B C42B C40B 120.6(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh C10 1.818(3) y
Rh O4 2.0234(18) y
Rh N 2.0842(19) y
Rh P 2.1819(6) y
P O3 1.5965(16) y
P O2 1.6030(16) y
P O1 1.6042(16) y
N C1 1.320(3) ?
N C9 1.374(3) ?
O1 C11 1.401(2) y
O2 C21 1.402(3) y
O3 C31 1.402(2) y
O4 C8 1.322(3) ?
O5 C10 1.145(3) y
C1 C2 1.404(4) ?
C1 H1 0.93 ?
C2 C3 1.344(4) ?
C2 H2 0.93 ?
C3 C4 1.409(4) ?
C3 H3 0.93 ?
C4 C5 1.413(4) ?
C4 C9 1.415(3) ?
C5 C6 1.364(5) ?
C5 H5 0.93 ?
C6 C7 1.413(4) ?
C6 H6 0.93 ?
C7 C8 1.382(4) ?
C7 H7 0.93 ?
C8 C9 1.426(4) ?
C11 C16 1.375(3) ?
C11 C12 1.407(3) ?
C12 C13 1.392(3) ?
C12 C121 1.537(3) ?
C13 C14 1.402(3) ?
C13 H13 0.93 ?
C14 C15 1.379(3) ?
C14 C141 1.535(3) ?
C15 C16 1.392(3) ?
C15 H15 0.93 ?
C16 H16 0.93 ?
C21 C26 1.379(3) ?
C21 C22 1.406(3) ?
C22 C23 1.391(3) ?
C22 C221 1.536(3) ?
C23 C24 1.398(3) ?
C23 H23 0.93 ?
C24 C25 1.385(3) ?
C24 C241 1.536(3) ?
C25 C26 1.390(3) ?
C25 H25 0.93 ?
C26 H26 0.93 ?
C31 C36 1.384(3) ?
C31 C32 1.402(3) ?
C32 C33 1.390(3) ?
C32 C321 1.538(3) ?
C33 C34 1.397(3) ?
C33 H33 0.93 ?
C34 C35 1.383(3) ?
C34 C341 1.532(3) ?
C35 C36 1.388(3) ?
C35 H35 0.93 ?
C36 H36 0.93 ?
C121 C124 1.527(3) ?
C121 C123 1.538(3) ?
C121 C122 1.540(3) ?
C122 H12D 0.96 ?
C122 H12E 0.96 ?
C122 H12F 0.96 ?
C123 H12G 0.96 ?
C123 H12H 0.96 ?
C123 H12I 0.96 ?
C124 H12A 0.96 ?
C124 H12B 0.96 ?
C124 H12C 0.96 ?
C141 C144 1.529(4) ?
C141 C142 1.530(4) ?
C141 C143 1.543(4) ?
C142 H14G 0.96 ?
C142 H14H 0.96 ?
C142 H14I 0.96 ?
C143 H14A 0.96 ?
C143 H14B 0.96 ?
C143 H14C 0.96 ?
C144 H14D 0.96 ?
C144 H14E 0.96 ?
C144 H14F 0.96 ?
C221 C222 1.530(4) ?
C221 C223 1.535(4) ?
C221 C224 1.541(3) ?
C222 H22G 0.96 ?
C222 H22H 0.96 ?
C222 H22I 0.96 ?
C223 H22A 0.96 ?
C223 H22B 0.96 ?
C223 H22C 0.96 ?
C224 H22D 0.96 ?
C224 H22E 0.96 ?
C224 H22F 0.96 ?
C241 C242 1.533(4) ?
C241 C243 1.536(4) ?
C241 C244 1.540(4) ?
C242 H24G 0.96 ?
C242 H24H 0.96 ?
C242 H24I 0.96 ?
C243 H24A 0.96 ?
C243 H24B 0.96 ?
C243 H24C 0.96 ?
C244 H24D 0.96 ?
C244 H24E 0.96 ?
C244 H24F 0.96 ?
C321 C323 1.534(3) ?
C321 C322 1.535(3) ?
C321 C324 1.535(3) ?
C322 H32D 0.96 ?
C322 H32E 0.96 ?
C322 H32F 0.96 ?
C323 H32A 0.96 ?
C323 H32B 0.96 ?
C323 H32C 0.96 ?
C324 H32G 0.96 ?
C324 H32H 0.96 ?
C324 H32I 0.96 ?
C341 C342 1.526(3) ?
C341 C344 1.536(3) ?
C341 C343 1.539(3) ?
C342 H34G 0.96 ?
C342 H34H 0.96 ?
C342 H34I 0.96 ?
C343 H34A 0.96 ?
C343 H34B 0.96 ?
C343 H34C 0.96 ?
C344 H34D 0.96 ?
C344 H34E 0.96 ?
C344 H34F 0.96 ?
C40A C42A 1.592(11) ?
C40A H40A 0.96 ?
C40A H40B 0.96 ?
C40A H40C 0.96 ?
C41A C42A 1.487(13) ?
C41A H41A 0.96 ?
C41A H41B 0.96 ?
C41A H41C 0.96 ?
C42A O6A 1.171(14) ?
C40B C42B 1.491(15) ?
C40B H40D 0.96 ?
C40B H40E 0.96 ?
C40B H40F 0.96 ?
C41B C42B 1.482(16) ?
C41B H41D 0.96 ?
C41B H41E 0.96 ?
C41B H41F 0.96 ?
C42B O6B 1.18(2) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C10 Rh P O3 -153.46(11) ?
O4 Rh P O3 23.54(9) y
C10 Rh P O2 82.07(11) y
O4 Rh P O2 -100.94(9) ?
C10 Rh P O1 -31.45(11) ?
O4 Rh P O1 145.55(9) ?
C10 Rh N C1 -0.9(2) ?
O4 Rh N C1 -178.0(2) ?
C10 Rh N C9 173.82(18) ?
O4 Rh N C9 -3.28(16) ?
O3 P O1 C11 85.52(16) ?
O2 P O1 C11 -166.97(15) ?
Rh P O1 C11 -39.12(17) ?
O3 P O2 C21 -71.23(18) ?
O1 P O2 C21 -177.86(17) ?
Rh P O2 C21 55.29(18) ?
O2 P O3 C31 -56.34(19) ?
O1 P O3 C31 41.18(19) ?
Rh P O3 C31 171.23(16) ?
N Rh O4 C8 4.60(18) ?
P Rh O4 C8 -173.45(17) ?
C9 N C1 C2 0.3(4) ?
Rh N C1 C2 174.70(19) ?
N C1 C2 C3 -0.6(4) ?
C1 C2 C3 C4 0.0(4) ?
C2 C3 C4 C5 -176.4(3) ?
C2 C3 C4 C9 0.9(4) ?
C3 C4 C5 C6 176.9(3) ?
C9 C4 C5 C6 -0.4(5) ?
C4 C5 C6 C7 0.2(6) ?
C5 C6 C7 C8 0.1(6) ?
Rh O4 C8 C7 173.3(2) ?
Rh O4 C8 C9 -5.3(3) ?
C6 C7 C8 O4 -178.8(3) ?
C6 C7 C8 C9 -0.2(4) ?
C1 N C9 C4 0.6(4) ?
Rh N C9 C4 -174.78(19) ?
C1 N C9 C8 177.0(2) ?
Rh N C9 C8 1.6(3) ?
C3 C4 C9 N -1.2(4) ?
C5 C4 C9 N 176.3(2) ?
C3 C4 C9 C8 -177.3(2) ?
C5 C4 C9 C8 0.2(4) ?
O4 C8 C9 N 2.4(4) ?
C7 C8 C9 N -176.2(2) ?
O4 C8 C9 C4 178.7(2) ?
C7 C8 C9 C4 0.1(4) ?
P O1 C11 C16 -31.9(3) ?
P O1 C11 C12 149.89(16) ?
C16 C11 C12 C13 5.4(3) ?
O1 C11 C12 C13 -176.45(18) ?
C16 C11 C12 C121 -171.8(2) ?
O1 C11 C12 C121 6.4(3) ?
C11 C12 C13 C14 -2.0(3) ?
C121 C12 C13 C14 175.2(2) ?
C12 C13 C14 C15 -1.9(3) ?
C12 C13 C14 C141 178.4(2) ?
C13 C14 C15 C16 2.8(3) ?
C141 C14 C15 C16 -177.6(2) ?
O1 C11 C16 C15 177.12(18) ?
C12 C11 C16 C15 -4.8(3) ?
C14 C15 C16 C11 0.4(3) ?
P O2 C21 C26 31.7(3) ?
P O2 C21 C22 -151.18(16) ?
C26 C21 C22 C23 1.7(3) ?
O2 C21 C22 C23 -175.38(19) ?
C26 C21 C22 C221 -178.2(2) ?
O2 C21 C22 C221 4.8(3) ?
C21 C22 C23 C24 0.1(3) ?
C221 C22 C23 C24 179.9(2) ?
C22 C23 C24 C25 -1.6(4) ?
C22 C23 C24 C241 177.8(2) ?
C23 C24 C25 C26 1.4(4) ?
C241 C24 C25 C26 -178.0(2) ?
O2 C21 C26 C25 175.1(2) ?
C22 C21 C26 C25 -1.9(4) ?
C24 C25 C26 C21 0.2(4) ?
P O3 C31 C36 7.2(3) ?
P O3 C31 C32 -172.61(15) ?
C36 C31 C32 C33 -1.2(3) ?
O3 C31 C32 C33 178.63(18) ?
C36 C31 C32 C321 177.0(2) ?
O3 C31 C32 C321 -3.2(3) ?
C31 C32 C33 C34 -0.5(3) ?
C321 C32 C33 C34 -178.7(2) ?
C32 C33 C34 C35 1.4(3) ?
C32 C33 C34 C341 -177.7(2) ?
C33 C34 C35 C36 -0.6(3) ?
C341 C34 C35 C36 178.4(2) ?
O3 C31 C36 C35 -177.84(19) ?
C32 C31 C36 C35 2.0(3) ?
C34 C35 C36 C31 -1.0(3) ?
C13 C12 C121 C124 -1.4(3) ?
C11 C12 C121 C124 175.6(2) ?
C13 C12 C121 C123 118.7(2) ?
C11 C12 C121 C123 -64.3(3) ?
C13 C12 C121 C122 -119.8(2) ?
C11 C12 C121 C122 57.2(3) ?
C15 C14 C141 C144 0.5(4) ?
C13 C14 C141 C144 -179.9(2) ?
C15 C14 C141 C142 -119.7(2) ?
C13 C14 C141 C142 59.9(3) ?
C15 C14 C141 C143 119.5(2) ?
C13 C14 C141 C143 -60.9(3) ?
C23 C22 C221 C222 -115.8(3) ?
C21 C22 C221 C222 64.0(3) ?
C23 C22 C221 C223 121.5(2) ?
C21 C22 C221 C223 -58.6(3) ?
C23 C22 C221 C224 2.4(3) ?
C21 C22 C221 C224 -177.7(2) ?
C25 C24 C241 C242 -117.7(3) ?
C23 C24 C241 C242 62.9(3) ?
C25 C24 C241 C243 122.4(3) ?
C23 C24 C241 C243 -56.9(3) ?
C25 C24 C241 C244 2.6(4) ?
C23 C24 C241 C244 -176.8(2) ?
C33 C32 C321 C323 115.2(2) ?
C31 C32 C321 C323 -62.9(3) ?
C33 C32 C321 C322 -123.2(2) ?
C31 C32 C321 C322 58.7(3) ?
C33 C32 C321 C324 -3.3(3) ?
C31 C32 C321 C324 178.7(2) ?
C35 C34 C341 C342 0.8(3) ?
C33 C34 C341 C342 179.9(2) ?
C35 C34 C341 C344 121.1(2) ?
C33 C34 C341 C344 -59.9(3) ?
C35 C34 C341 C343 -118.9(2) ?
C33 C34 C341 C343 60.1(3) ?
