#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:30:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178624 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/35/4073592.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_4073592
loop_
_publ_author_name
'Hayashi, Akito'
'Okazaki, Masaaki'
'Ozawa, Fumiyuki'
'Tanaka, Rika'
_publ_section_title
;
 Synthesis, Structures, and Catalytic Properties of Late-Transition-Metal
 2,6-Bis(2-phosphaethenyl)pyridine Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5246
_journal_paper_doi               10.1021/om700488y
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C51 H83 Cl N O2 P2 Rh'
_chemical_formula_sum            'C51 H83 Cl N O2 P2 Rh'
_chemical_formula_weight         942.53
_chemical_melting_point          468
_chemical_name_common            'complex 1a'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.980(1)
_cell_length_b                   33.843(2)
_cell_length_c                   18.534(1)
_cell_measurement_reflns_used    20586
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     10650.6(11)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            83158
_diffrn_reflns_theta_max         27.49
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Dark_Green
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_recrystallization_method 'From Et2O at 203 K'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.77
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8039
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          -0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                8039
_reflns_number_total             12156
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om700488y-file003.cif
_cod_data_source_block           PNP-Rh-Cl
_cod_original_cell_volume        10651(1)
_cod_database_code               4073592
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-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
Rh(1) Rh 0.93549(2) 0.12588(1) 0.17585(2) 0.0406(1) Uani 1.00 d
Cl(1) Cl 0.95269(9) 0.13094(3) 0.05253(6) 0.0644(3) Uani 1.00 d
P(1) P 0.99582(7) 0.06816(3) 0.19469(6) 0.0415(2) Uani 1.00 d
P(2) P 0.86478(7) 0.18055(3) 0.19395(6) 0.0444(3) Uani 1.00 d
O(1) O 1.0457(8) -0.0314(6) 0.4106(6) 0.274(8) Uani 1.00 d
O(2) O 0.8107(3) 0.2710(2) 0.3774(2) 0.111(2) Uani 1.00 d
N(1) N 0.9273(2) 0.12396(8) 0.2863(2) 0.0379(7) Uani 1.00 d
C(1) C 1.0463(2) 0.0251(1) 0.1574(2) 0.0391(8) Uani 1.00 d
C(2) C 1.0019(3) -0.0091(1) 0.1374(2) 0.0430(9) Uani 1.00 d
C(3) C 1.0415(3) -0.0453(1) 0.1355(2) 0.049(1) Uani 1.00 d
C(4) C 1.1206(3) -0.0491(1) 0.1503(2) 0.0479(10) Uani 1.00 d
C(5) C 1.1631(3) -0.0146(1) 0.1610(2) 0.049(1) Uani 1.00 d
C(6) C 1.1290(3) 0.0229(1) 0.1629(2) 0.0418(9) Uani 1.00 d
C(7) C 0.9143(3) -0.0092(1) 0.1171(3) 0.054(1) Uani 1.00 d
C(8) C 0.8647(4) -0.0168(4) 0.1825(5) 0.159(4) Uani 1.00 d
C(9) C 0.8872(5) 0.0275(2) 0.0793(5) 0.136(4) Uani 1.00 d
C(10) C 0.8962(4) -0.0424(2) 0.0641(5) 0.135(4) Uani 1.00 d
C(11) C 1.1621(3) -0.0892(1) 0.1525(3) 0.059(1) Uani 1.00 d
C(12) C 1.1044(4) -0.1233(1) 0.1518(4) 0.086(2) Uani 1.00 d
C(13) C 1.2136(4) -0.0931(2) 0.0855(4) 0.090(2) Uani 1.00 d
C(14) C 1.2134(5) -0.0921(2) 0.2192(4) 0.113(3) Uani 1.00 d
C(15) C 1.1860(3) 0.0586(1) 0.1700(2) 0.050(1) Uani 1.00 d
C(16) C 1.2626(4) 0.0495(2) 0.1305(4) 0.094(2) Uani 1.00 d
C(17) C 1.2074(4) 0.0652(2) 0.2491(3) 0.079(2) Uani 1.00 d
C(18) C 1.1541(3) 0.0961(1) 0.1369(3) 0.069(1) Uani 1.00 d
C(19) C 0.9974(3) 0.0626(1) 0.2838(2) 0.0471(10) Uani 1.00 d
C(20) C 0.9611(3) 0.0935(1) 0.3253(2) 0.0411(8) Uani 1.00 d
C(21) C 0.9590(3) 0.0929(1) 0.4007(2) 0.050(1) Uani 1.00 d
C(22) C 0.9240(3) 0.1237(1) 0.4385(2) 0.053(1) Uani 1.00 d
C(23) C 0.8895(3) 0.1536(1) 0.3991(2) 0.052(1) Uani 1.00 d
C(24) C 0.8914(2) 0.1538(1) 0.3246(2) 0.0415(9) Uani 1.00 d
C(25) C 0.8557(3) 0.1849(1) 0.2830(2) 0.0478(10) Uani 1.00 d
C(26) C 0.8171(3) 0.2222(1) 0.1489(2) 0.0426(9) Uani 1.00 d
C(27) C 0.8580(3) 0.2583(1) 0.1400(2) 0.0432(9) Uani 1.00 d
C(28) C 0.8156(3) 0.2912(1) 0.1161(2) 0.0471(10) Uani 1.00 d
C(29) C 0.7364(3) 0.2898(1) 0.0987(2) 0.0469(10) Uani 1.00 d
C(30) C 0.6992(3) 0.2536(1) 0.1037(2) 0.0484(10) Uani 1.00 d
C(31) C 0.7365(3) 0.2194(1) 0.1280(2) 0.0463(9) Uani 1.00 d
C(32) C 0.9462(3) 0.2660(1) 0.1569(2) 0.050(1) Uani 1.00 d
C(33) C 0.9784(4) 0.3001(2) 0.1115(4) 0.095(2) Uani 1.00 d
C(34) C 0.9548(4) 0.2767(2) 0.2367(4) 0.098(2) Uani 1.00 d
C(35) C 1.0001(3) 0.2309(2) 0.1401(4) 0.074(1) Uani 1.00 d
C(36) C 0.6903(3) 0.3258(1) 0.0728(3) 0.058(1) Uani 1.00 d
C(37) C 0.7394(3) 0.3628(1) 0.0669(3) 0.074(2) Uani 1.00 d
C(38) C 0.6218(4) 0.3340(2) 0.1246(4) 0.095(2) Uani 1.00 d
C(39) C 0.6571(4) 0.3171(2) -0.0027(4) 0.087(2) Uani 1.00 d
C(40) C 0.6856(3) 0.1809(1) 0.1292(3) 0.061(1) Uani 1.00 d
C(41) C 0.6582(4) 0.1727(2) 0.2061(4) 0.093(2) Uani 1.00 d
C(42) C 0.7293(4) 0.1453(2) 0.0986(3) 0.079(2) Uani 1.00 d
C(43) C 0.6117(4) 0.1855(2) 0.0827(5) 0.125(3) Uani 1.00 d
C(44) C 1.030(2) -0.0613(6) 0.368(2) 0.28(1) Uani 1.00 d
C(45) C 0.953(1) -0.0764(8) 0.366(1) 0.31(1) Uani 1.00 d
C(46) C 1.126(1) -0.0249(5) 0.415(1) 0.26(1) Uani 1.00 d
C(47) C 1.135(1) 0.0080(7) 0.455(1) 0.31(1) Uani 1.00 d
C(48) C 0.8469(5) 0.2761(2) 0.4446(3) 0.099(2) Uani 1.00 d
C(49) C 0.9307(5) 0.2705(3) 0.4370(4) 0.118(3) Uani 1.00 d
C(50) C 0.7293(5) 0.2812(3) 0.3745(5) 0.115(3) Uani 1.00 d
C(51) C 0.7050(5) 0.2844(3) 0.3011(5) 0.120(3) Uani 1.00 d
H(1) H 0.8282 0.2078 0.3113 0.0593 Uiso 1.00 calc
H(2) H 0.8618 0.1776 0.4297 0.0593 Uiso 1.00 calc
H(3) H 0.9268 0.1233 0.4847 0.0593 Uiso 1.00 calc
H(4) H 0.9831 0.0705 0.4291 0.0593 Uiso 1.00 calc
H(5) H 1.0176 0.0390 0.3055 0.0593 Uiso 1.00 calc
H(6) H 0.6420 0.2514 0.0870 0.0593 Uiso 1.00 calc
H(7) H 0.8434 0.3181 0.1169 0.0593 Uiso 1.00 calc
H(8) H 1.0146 -0.0705 0.1236 0.0593 Uiso 1.00 calc
H(9) H 1.2213 -0.0168 0.1724 0.0593 Uiso 1.00 calc
H(10) H 0.8766 0.0033 0.2195 0.2021 Uiso 1.00 calc
H(11) H 0.8119 -0.0174 0.1740 0.2021 Uiso 1.00 calc
H(12) H 0.8814 -0.0418 0.2052 0.2021 Uiso 1.00 calc
H(13) H 0.8963 0.0498 0.1115 0.1693 Uiso 1.00 calc
H(14) H 0.9161 0.0317 0.0368 0.1693 Uiso 1.00 calc
H(15) H 0.8328 0.0261 0.0697 0.1693 Uiso 1.00 calc
H(16) H 0.8434 -0.0432 0.0509 0.1539 Uiso 1.00 calc
H(17) H 0.9268 -0.0373 0.0185 0.1539 Uiso 1.00 calc
H(18) H 0.9140 -0.0670 0.0813 0.1539 Uiso 1.00 calc
H(19) H 1.0717 -0.1217 0.1944 0.1013 Uiso 1.00 calc
H(20) H 1.0718 -0.1216 0.1107 0.1013 Uiso 1.00 calc
H(21) H 1.1317 -0.1476 0.1525 0.1013 Uiso 1.00 calc
H(22) H 1.2403 -0.1175 0.0843 0.1126 Uiso 1.00 calc
H(23) H 1.1803 -0.0916 0.0424 0.1126 Uiso 1.00 calc
H(24) H 1.2503 -0.0720 0.0827 0.1126 Uiso 1.00 calc
H(25) H 1.1825 -0.0909 0.2624 0.1443 Uiso 1.00 calc
H(26) H 1.2424 -0.1165 0.2198 0.1443 Uiso 1.00 calc
H(27) H 1.2509 -0.0709 0.2206 0.1443 Uiso 1.00 calc
H(28) H 1.2882 0.0260 0.1493 0.1111 Uiso 1.00 calc
H(29) H 1.2537 0.0447 0.0798 0.1111 Uiso 1.00 calc
H(30) H 1.3002 0.0706 0.1341 0.1111 Uiso 1.00 calc
H(31) H 1.2308 0.0424 0.2700 0.0954 Uiso 1.00 calc
H(32) H 1.2421 0.0871 0.2547 0.0954 Uiso 1.00 calc
H(33) H 1.1599 0.0711 0.2765 0.0954 Uiso 1.00 calc
H(34) H 1.1894 0.1173 0.1408 0.0827 Uiso 1.00 calc
H(35) H 1.1429 0.0917 0.0860 0.0827 Uiso 1.00 calc
H(36) H 1.1049 0.1032 0.1592 0.0827 Uiso 1.00 calc
H(37) H 1.0300 0.3058 0.1209 0.1150 Uiso 1.00 calc
H(38) H 0.9741 0.2925 0.0593 0.1150 Uiso 1.00 calc
H(39) H 0.9454 0.3229 0.1161 0.1150 Uiso 1.00 calc
H(40) H 0.9411 0.2548 0.2671 0.1208 Uiso 1.00 calc
H(41) H 1.0092 0.2834 0.2474 0.1208 Uiso 1.00 calc
H(42) H 0.9231 0.2986 0.2493 0.1208 Uiso 1.00 calc
H(43) H 0.9842 0.2083 0.1689 0.0878 Uiso 1.00 calc
H(44) H 0.9978 0.2239 0.0912 0.0878 Uiso 1.00 calc
H(45) H 1.0531 0.2371 0.1532 0.0878 Uiso 1.00 calc
H(46) H 0.7612 0.3695 0.1140 0.0903 Uiso 1.00 calc
H(47) H 0.7841 0.3586 0.0355 0.0903 Uiso 1.00 calc
H(48) H 0.7104 0.3845 0.0500 0.0903 Uiso 1.00 calc
H(49) H 0.6428 0.3407 0.1717 0.1144 Uiso 1.00 calc
H(50) H 0.5919 0.3561 0.1082 0.1144 Uiso 1.00 calc
H(51) H 0.5891 0.3118 0.1292 0.1144 Uiso 1.00 calc
H(52) H 0.6255 0.3382 -0.0196 0.0998 Uiso 1.00 calc
H(53) H 0.6990 0.3126 -0.0366 0.0998 Uiso 1.00 calc
H(54) H 0.6253 0.2935 -0.0015 0.0998 Uiso 1.00 calc
H(55) H 0.6269 0.1944 0.2242 0.1097 Uiso 1.00 calc
H(56) H 0.6277 0.1494 0.2086 0.1097 Uiso 1.00 calc
H(57) H 0.7024 0.1699 0.2388 0.1097 Uiso 1.00 calc
H(58) H 0.6970 0.1225 0.0998 0.0952 Uiso 1.00 calc
H(59) H 0.7451 0.1503 0.0500 0.0952 Uiso 1.00 calc
H(60) H 0.7764 0.1399 0.1263 0.0952 Uiso 1.00 calc
H(61) H 0.5808 0.2075 0.0942 0.1466 Uiso 1.00 calc
H(62) H 0.6289 0.1902 0.0304 0.1466 Uiso 1.00 calc
H(63) H 0.5810 0.1623 0.0803 0.1466 Uiso 1.00 calc
H(64) H 0.9065 -0.0583 0.3694 0.3768 Uiso 1.00 calc
H(65) H 0.9322 -0.0956 0.3268 0.3768 Uiso 1.00 calc
H(66) H 0.9455 -0.0935 0.4095 0.3768 Uiso 1.00 calc
H(67) H 1.1960 0.0142 0.4564 0.4476 Uiso 1.00 calc
H(68) H 1.1162 0.0303 0.4281 0.4476 Uiso 1.00 calc
H(69) H 1.1194 0.0068 0.5000 0.4476 Uiso 1.00 calc
H(70) H 0.9424 0.2458 0.4197 0.1345 Uiso 1.00 calc
H(71) H 0.9507 0.2909 0.4067 0.1345 Uiso 1.00 calc
H(72) H 0.9559 0.2741 0.4844 0.1345 Uiso 1.00 calc
H(73) H 0.7367 0.3045 0.2792 0.1350 Uiso 1.00 calc
H(74) H 0.7146 0.2600 0.2788 0.1350 Uiso 1.00 calc
H(75) H 0.6521 0.2914 0.2998 0.1350 Uiso 1.00 calc
H(76) H 1.0170 -0.0478 0.3101 0.3396 Uiso 1.00 calc
H(77) H 1.0560 -0.0829 0.3504 0.3396 Uiso 1.00 calc
H(78) H 1.1546 -0.0466 0.4404 0.2862 Uiso 1.00 calc
H(79) H 1.1513 -0.0231 0.3686 0.2862 Uiso 1.00 calc
H(80) H 0.8359 0.3012 0.4660 0.1185 Uiso 1.00 calc
H(81) H 0.8277 0.2561 0.4785 0.1185 Uiso 1.00 calc
H(82) H 0.6986 0.2616 0.3962 0.1363 Uiso 1.00 calc
H(83) H 0.7201 0.3062 0.3968 0.1363 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, 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
Cl(1) Rh(1) P(1) 99.29(4) yes
Cl(1) Rh(1) P(2) 98.93(4) yes
Cl(1) Rh(1) N(1) 175.82(9) yes
P(1) Rh(1) P(2) 161.58(4) yes
P(1) Rh(1) N(1) 81.23(8) yes
P(2) Rh(1) N(1) 80.78(8) yes
Rh(1) P(1) C(1) 148.7(1) yes
Rh(1) P(1) C(19) 105.2(1) yes
C(1) P(1) C(19) 106.1(2) yes
Rh(1) P(2) C(25) 105.9(1) yes
Rh(1) P(2) C(26) 144.0(1) yes
C(25) P(2) C(26) 110.1(2) yes
C(44) O(1) C(46) 110(1) yes
C(48) O(2) C(50) 115.4(6) yes
Rh(1) N(1) C(20) 121.1(2) yes
Rh(1) N(1) C(24) 121.4(2) yes
C(20) N(1) C(24) 117.4(3) yes
P(1) C(1) C(2) 119.7(3) yes
P(1) C(1) C(6) 118.9(3) yes
C(2) C(1) C(6) 120.0(3) yes
C(1) C(2) C(3) 117.5(4) yes
C(1) C(2) C(7) 125.2(3) yes
C(3) C(2) C(7) 117.2(4) yes
C(2) C(3) C(4) 123.1(4) yes
C(3) C(4) C(5) 117.1(4) yes
C(3) C(4) C(11) 122.6(4) yes
C(5) C(4) C(11) 120.2(4) yes
C(4) C(5) C(6) 123.7(4) yes
C(1) C(6) C(5) 117.4(3) yes
C(1) C(6) C(15) 125.8(3) yes
C(5) C(6) C(15) 116.8(4) yes
C(2) C(7) C(8) 110.2(5) yes
C(2) C(7) C(9) 114.3(4) yes
C(2) C(7) C(10) 110.9(4) yes
C(8) C(7) C(9) 110.4(6) yes
C(8) C(7) C(10) 106.2(6) yes
C(9) C(7) C(10) 104.4(6) yes
C(4) C(11) C(12) 112.2(4) yes
C(4) C(11) C(13) 108.6(4) yes
C(4) C(11) C(14) 110.2(4) yes
C(12) C(11) C(13) 107.4(4) yes
C(12) C(11) C(14) 109.2(5) yes
C(13) C(11) C(14) 109.2(5) yes
C(6) C(15) C(16) 109.6(4) yes
C(6) C(15) C(17) 110.1(4) yes
C(6) C(15) C(18) 113.3(4) yes
C(16) C(15) C(17) 106.7(5) yes
C(16) C(15) C(18) 106.3(4) yes
C(17) C(15) C(18) 110.6(4) yes
P(1) C(19) C(20) 116.2(3) yes
N(1) C(20) C(19) 116.2(3) yes
N(1) C(20) C(21) 121.4(4) yes
C(19) C(20) C(21) 122.4(4) yes
C(20) C(21) C(22) 120.3(4) yes
C(21) C(22) C(23) 117.6(4) yes
C(22) C(23) C(24) 121.6(4) yes
N(1) C(24) C(23) 121.5(4) yes
N(1) C(24) C(25) 116.6(3) yes
C(23) C(24) C(25) 121.9(4) yes
P(2) C(25) C(24) 115.2(3) yes
P(2) C(26) C(27) 120.1(3) yes
P(2) C(26) C(31) 119.9(3) yes
C(27) C(26) C(31) 119.8(3) yes
C(26) C(27) C(28) 118.2(4) yes
C(26) C(27) C(32) 126.5(4) yes
C(28) C(27) C(32) 115.3(3) yes
C(27) C(28) C(29) 123.2(4) yes
C(28) C(29) C(30) 117.3(4) yes
C(28) C(29) C(36) 123.0(4) yes
C(30) C(29) C(36) 119.7(4) yes
C(29) C(30) C(31) 123.4(4) yes
C(26) C(31) C(30) 117.9(3) yes
C(26) C(31) C(40) 125.6(3) yes
C(30) C(31) C(40) 116.5(4) yes
C(27) C(32) C(33) 111.1(4) yes
C(27) C(32) C(34) 109.1(4) yes
C(27) C(32) C(35) 113.9(4) yes
C(33) C(32) C(34) 108.6(4) yes
C(33) C(32) C(35) 105.0(4) yes
C(34) C(32) C(35) 108.9(4) yes
C(29) C(36) C(37) 113.7(4) yes
C(29) C(36) C(38) 109.5(4) yes
C(29) C(36) C(39) 108.7(4) yes
C(37) C(36) C(38) 108.5(4) yes
C(37) C(36) C(39) 107.3(4) yes
C(38) C(36) C(39) 109.0(5) yes
C(31) C(40) C(41) 109.5(4) yes
C(31) C(40) C(42) 112.6(4) yes
C(31) C(40) C(43) 111.2(4) yes
C(41) C(40) C(42) 110.6(4) yes
C(41) C(40) C(43) 107.1(5) yes
C(42) C(40) C(43) 105.7(5) yes
O(1) C(44) C(45) 119(2) yes
O(1) C(46) C(47) 105(1) yes
O(2) C(48) C(49) 109.3(6) yes
O(2) C(50) C(51) 109.5(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh(1) Cl(1) 2.311(1) yes
Rh(1) P(1) 2.233(1) yes
Rh(1) P(2) 2.231(1) yes
Rh(1) N(1) 2.053(3) yes
P(1) C(1) 1.826(4) yes
P(1) C(19) 1.662(4) yes
P(2) C(25) 1.664(4) yes
P(2) C(26) 1.827(4) yes
O(1) C(44) 1.31(3) yes
O(1) C(46) 1.38(3) yes
O(2) C(48) 1.401(8) yes
O(2) C(50) 1.425(10) yes
N(1) C(20) 1.384(5) yes
N(1) C(24) 1.375(5) yes
C(1) C(2) 1.429(5) yes
C(1) C(6) 1.410(6) yes
C(2) C(3) 1.398(6) yes
C(2) C(7) 1.534(6) yes
C(3) C(4) 1.378(7) yes
C(4) C(5) 1.385(6) yes
C(4) C(11) 1.528(6) yes
C(5) C(6) 1.396(5) yes
C(6) C(15) 1.553(6) yes
C(7) C(8) 1.499(10) yes
C(7) C(9) 1.495(9) yes
C(7) C(10) 1.524(10) yes
C(11) C(12) 1.515(7) yes
C(11) C(13) 1.525(9) yes
C(11) C(14) 1.515(9) yes
C(15) C(16) 1.523(8) yes
C(15) C(17) 1.528(7) yes
C(15) C(18) 1.509(6) yes
C(19) C(20) 1.437(6) yes
C(20) C(21) 1.398(6) yes
C(21) C(22) 1.390(6) yes
C(22) C(23) 1.379(6) yes
C(23) C(24) 1.380(6) yes
C(24) C(25) 1.441(6) yes
C(26) C(27) 1.416(5) yes
C(26) C(31) 1.426(6) yes
C(27) C(28) 1.398(6) yes
C(27) C(32) 1.551(6) yes
C(28) C(29) 1.385(6) yes
C(29) C(30) 1.382(6) yes
C(29) C(36) 1.526(6) yes
C(30) C(31) 1.395(6) yes
C(31) C(40) 1.563(6) yes
C(32) C(33) 1.528(8) yes
C(32) C(34) 1.529(8) yes
C(32) C(35) 1.532(7) yes
C(36) C(37) 1.507(7) yes
C(36) C(38) 1.535(8) yes
C(36) C(39) 1.538(8) yes
C(40) C(41) 1.525(9) yes
C(40) C(42) 1.522(7) yes
C(40) C(43) 1.530(9) yes
C(44) C(45) 1.41(4) yes
C(46) C(47) 1.35(3) yes
C(48) C(49) 1.44(1) yes
C(50) C(51) 1.43(1) yes
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
Rh(1) P(1) C(1) C(2) -90.2(4) yes
Rh(1) P(1) C(1) C(6) 103.0(4) yes
Rh(1) P(1) C(19) C(20) 0.9(4) yes
Rh(1) P(2) C(25) C(24) -1.6(3) yes
Rh(1) P(2) C(26) C(27) -93.1(4) yes
Rh(1) P(2) C(26) C(31) 92.0(4) yes
Rh(1) N(1) C(20) C(19) -3.7(5) yes
Rh(1) N(1) C(20) C(21) 177.0(3) yes
Rh(1) N(1) C(24) C(23) -176.5(3) yes
Rh(1) N(1) C(24) C(25) 3.8(5) yes
Cl(1) Rh(1) P(1) C(1) -3.5(3) yes
Cl(1) Rh(1) P(1) C(19) 173.8(2) yes
Cl(1) Rh(1) P(2) C(25) -173.2(2) yes
Cl(1) Rh(1) P(2) C(26) 3.8(2) yes
Cl(1) Rh(1) N(1) C(20) -94(1) yes
Cl(1) Rh(1) N(1) C(24) 82(1) yes
P(1) Rh(1) P(2) C(25) 15.0(2) yes
P(1) Rh(1) P(2) C(26) -167.9(2) yes
P(1) Rh(1) N(1) C(20) 3.3(3) yes
P(1) Rh(1) N(1) C(24) -179.8(3) yes
P(1) C(1) C(2) C(3) -156.3(3) yes
P(1) C(1) C(2) C(7) 24.4(6) yes
P(1) C(1) C(6) C(5) 155.6(3) yes
P(1) C(1) C(6) C(15) -25.3(5) yes
P(1) C(19) C(20) N(1) 1.5(5) yes
P(1) C(19) C(20) C(21) -179.2(3) yes
P(2) Rh(1) P(1) C(1) 168.2(3) yes
P(2) Rh(1) P(1) C(19) -14.5(2) yes
P(2) Rh(1) N(1) C(20) 179.4(3) yes
P(2) Rh(1) N(1) C(24) -3.8(3) yes
P(2) C(25) C(24) N(1) -1.1(5) yes
P(2) C(25) C(24) C(23) 179.2(3) yes
P(2) C(26) C(27) C(28) -169.7(3) yes
P(2) C(26) C(27) C(32) 7.7(6) yes
P(2) C(26) C(31) C(30) 170.7(3) yes
P(2) C(26) C(31) C(40) -10.0(6) yes
N(1) Rh(1) P(1) C(1) -179.3(3) yes
N(1) Rh(1) P(1) C(19) -2.0(2) yes
N(1) Rh(1) P(2) C(25) 2.5(2) yes
N(1) Rh(1) P(2) C(26) 179.6(3) yes
N(1) C(20) C(21) C(22) -1.4(7) yes
N(1) C(24) C(23) C(22) 0.5(7) yes
C(1) P(1) C(19) C(20) 179.5(3) yes
C(1) C(2) C(3) C(4) -1.5(6) yes
C(1) C(2) C(7) C(8) -92.0(7) yes
C(1) C(2) C(7) C(9) 33.0(7) yes
C(1) C(2) C(7) C(10) 150.6(5) yes
C(1) C(6) C(5) C(4) 3.4(6) yes
C(1) C(6) C(15) C(16) -145.6(5) yes
C(1) C(6) C(15) C(17) 97.3(5) yes
C(1) C(6) C(15) C(18) -27.1(6) yes
C(2) C(1) P(1) C(19) 92.5(4) yes
C(2) C(1) C(6) C(5) -11.2(6) yes
C(2) C(1) C(6) C(15) 168.0(4) yes
C(2) C(3) C(4) C(5) -6.0(7) yes
C(2) C(3) C(4) C(11) 176.2(4) yes
C(3) C(2) C(1) C(6) 10.3(6) yes
C(3) C(2) C(7) C(8) 88.7(7) yes
C(3) C(2) C(7) C(9) -146.3(5) yes
C(3) C(2) C(7) C(10) -28.7(6) yes
C(3) C(4) C(5) C(6) 5.0(7) yes
C(3) C(4) C(11) C(12) -11.5(7) yes
C(3) C(4) C(11) C(13) 107.0(5) yes
C(3) C(4) C(11) C(14) -133.4(5) yes
C(4) C(3) C(2) C(7) 177.9(4) yes
C(4) C(5) C(6) C(15) -175.8(4) yes
C(5) C(4) C(11) C(12) 170.7(5) yes
C(5) C(4) C(11) C(13) -70.7(6) yes
C(5) C(4) C(11) C(14) 48.8(6) yes
C(5) C(6) C(15) C(16) 33.6(6) yes
C(5) C(6) C(15) C(17) -83.5(5) yes
C(5) C(6) C(15) C(18) 152.1(4) yes
C(6) C(1) P(1) C(19) -74.3(3) yes
C(6) C(1) C(2) C(7) -169.0(4) yes
C(6) C(5) C(4) C(11) -177.1(4) yes
C(19) C(20) N(1) C(24) 179.3(4) yes
C(19) C(20) C(21) C(22) 179.3(4) yes
C(20) N(1) C(24) C(23) 0.5(6) yes
C(20) N(1) C(24) C(25) -179.2(4) yes
C(20) C(21) C(22) C(23) 2.3(7) yes
C(21) C(20) N(1) C(24) 0.0(6) yes
C(21) C(22) C(23) C(24) -1.9(7) yes
C(22) C(23) C(24) C(25) -179.9(4) yes
C(24) C(25) P(2) C(26) -179.7(3) yes
C(25) P(2) C(26) C(27) 83.8(4) yes
C(25) P(2) C(26) C(31) -91.0(4) yes
C(26) C(27) C(28) C(29) -2.1(6) yes
C(26) C(27) C(32) C(33) 154.5(4) yes
C(26) C(27) C(32) C(34) -85.7(5) yes
C(26) C(27) C(32) C(35) 36.2(6) yes
C(26) C(31) C(30) C(29) 0.1(6) yes
C(26) C(31) C(40) C(41) 79.3(6) yes
C(26) C(31) C(40) C(42) -44.2(6) yes
C(26) C(31) C(40) C(43) -162.6(5) yes
C(27) C(26) C(31) C(30) -4.2(6) yes
C(27) C(26) C(31) C(40) 175.1(4) yes
C(27) C(28) C(29) C(30) -1.9(6) yes
C(27) C(28) C(29) C(36) 180.0(4) yes
C(28) C(27) C(26) C(31) 5.1(6) yes
C(28) C(27) C(32) C(33) -28.0(5) yes
C(28) C(27) C(32) C(34) 91.7(5) yes
C(28) C(27) C(32) C(35) -146.4(4) yes
C(28) C(29) C(30) C(31) 2.9(6) yes
C(28) C(29) C(36) C(37) 0.8(6) yes
C(28) C(29) C(36) C(38) -120.7(5) yes
C(28) C(29) C(36) C(39) 120.3(5) yes
C(29) C(28) C(27) C(32) -179.8(4) yes
C(29) C(30) C(31) C(40) -179.2(4) yes
C(30) C(29) C(36) C(37) -177.3(4) yes
C(30) C(29) C(36) C(38) 61.2(6) yes
C(30) C(29) C(36) C(39) -57.9(6) yes
C(30) C(31) C(40) C(41) -101.4(5) yes
C(30) C(31) C(40) C(42) 135.1(5) yes
C(30) C(31) C(40) C(43) 16.7(6) yes
C(31) C(26) C(27) C(32) -177.5(4) yes
C(31) C(30) C(29) C(36) -178.9(4) yes
C(44) O(1) C(46) C(47) 175(2) yes
C(45) C(44) O(1) C(46) 170(2) yes
C(48) O(2) C(50) C(51) 165.4(6) yes
C(49) C(48) O(2) C(50) -171.3(6) yes
C(49) C(48) O(2) C(50) -171.3(6) yes
