#------------------------------------------------------------------------------
#$Date: 2019-10-02 16:16:08 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/27/4062793.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_4062793
loop_
_publ_author_name
'Krug, Christopher'
'Hartwig, John F.'
_publ_contact_author
;
      Dr. John F. Hartwig
      Department of Chemistry
      Yale University
      225 Prospect St
      PO Box 208107
      New Haven, CT 06520-8107
      USA
;
_publ_contact_author_email       john.hartwig@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_phone       '+203 432 3917'
_publ_section_title
;
 Imine Insertion into a Late Metal--Carbon Bond To Form a Stable Amido Complex
;
_journal_coden_ASTM              JACSAT
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2694
_journal_page_last               2695
_journal_paper_doi               10.1021/ja038819a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C61 H59 N2 O2 P2 Rh'
_chemical_formula_weight         1016.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.443(4)
_cell_length_b                   13.454(3)
_cell_length_c                   20.069(4)
_cell_measurement_temperature    173(2)
_cell_volume                     5176.4(18)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.305
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.713357(12) 0.852920(17) 0.391912(12) 0.02028(8) Uani 1 1 d . . .
P1 P 0.75196(4) 0.83728(6) 0.50865(4) 0.02167(18) Uani 1 1 d . . .
P2 P 0.67648(4) 0.69901(6) 0.39268(4) 0.02376(18) Uani 1 1 d . . .
O1 O 0.55844(12) 1.27929(18) 0.51037(14) 0.0461(7) Uani 1 1 d . . .
O2 O 0.64157(14) 1.38664(17) 0.51137(15) 0.0528(7) Uani 1 1 d . . .
N1 N 0.74774(12) 1.00387(17) 0.39048(13) 0.0218(5) Uani 1 1 d . . .
N2 N 0.65945(13) 0.86375(18) 0.27946(13) 0.0251(6) Uani 1 1 d . . .
C1 C 0.83532(15) 0.8893(2) 0.56540(15) 0.0253(7) Uani 1 1 d . . .
C2 C 0.89047(16) 0.8297(3) 0.60644(18) 0.0349(8) Uani 1 1 d . . .
H2A H 0.8849 0.7597 0.6074 0.042 Uiso 1 1 calc R . .
C3 C 0.95379(18) 0.8737(3) 0.6460(2) 0.0475(10) Uani 1 1 d . . .
H3A H 0.9909 0.8336 0.6752 0.057 Uiso 1 1 calc R . .
C4 C 0.96306(18) 0.9747(3) 0.6431(2) 0.0440(9) Uani 1 1 d . . .
H4A H 1.0070 1.0038 0.6687 0.053 Uiso 1 1 calc R . .
C5 C 0.90901(17) 1.0330(3) 0.60336(19) 0.0378(8) Uani 1 1 d . . .
H5A H 0.9153 1.1029 0.6023 0.045 Uiso 1 1 calc R . .
C6 C 0.84522(16) 0.9916(2) 0.56457(17) 0.0302(7) Uani 1 1 d . . .
H6A H 0.8080 1.0331 0.5372 0.036 Uiso 1 1 calc R . .
C7 C 0.69192(15) 0.8842(2) 0.55181(16) 0.0240(7) Uani 1 1 d . . .
C8 C 0.71375(17) 0.9227(2) 0.61998(17) 0.0317(8) Uani 1 1 d . . .
H8A H 0.7621 0.9259 0.6471 0.038 Uiso 1 1 calc R . .
C9 C 0.66532(19) 0.9565(3) 0.64895(19) 0.0416(9) Uani 1 1 d . . .
H9A H 0.6809 0.9834 0.6956 0.050 Uiso 1 1 calc R . .
C10 C 0.59493(18) 0.9515(3) 0.6107(2) 0.0405(9) Uani 1 1 d . . .
H10A H 0.5621 0.9763 0.6305 0.049 Uiso 1 1 calc R . .
C11 C 0.57235(17) 0.9102(2) 0.54361(18) 0.0340(8) Uani 1 1 d . . .
H11A H 0.5238 0.9040 0.5177 0.041 Uiso 1 1 calc R . .
C12 C 0.62059(16) 0.8779(2) 0.51416(16) 0.0264(7) Uani 1 1 d . . .
H12A H 0.6048 0.8510 0.4675 0.032 Uiso 1 1 calc R . .
C13 C 0.75657(16) 0.7043(2) 0.53286(16) 0.0285(7) Uani 1 1 d . . .
H13A H 0.7979 0.6730 0.5267 0.034 Uiso 1 1 calc R . .
H13B H 0.7603 0.6968 0.5831 0.034 Uiso 1 1 calc R . .
C14 C 0.69009(17) 0.6550(2) 0.48417(16) 0.0292(7) Uani 1 1 d . . .
H14A H 0.6500 0.6738 0.4983 0.035 Uiso 1 1 calc R . .
H14B H 0.6950 0.5817 0.4868 0.035 Uiso 1 1 calc R . .
C15 C 0.58415(16) 0.6790(2) 0.34135(17) 0.0278(7) Uani 1 1 d . . .
C16 C 0.53153(17) 0.6999(2) 0.36897(19) 0.0355(8) Uani 1 1 d . . .
H16A H 0.5432 0.7108 0.4185 0.043 Uiso 1 1 calc R . .
C17 C 0.46296(18) 0.7049(3) 0.3248(2) 0.0484(10) Uani 1 1 d . . .
H17A H 0.4279 0.7210 0.3440 0.058 Uiso 1 1 calc R . .
C18 C 0.44435(19) 0.6869(3) 0.2529(2) 0.0502(10) Uani 1 1 d . . .
H18A H 0.3969 0.6913 0.2226 0.060 Uiso 1 1 calc R . .
C19 C 0.49520(18) 0.6626(3) 0.22563(19) 0.0416(9) Uani 1 1 d . . .
H19A H 0.4829 0.6484 0.1764 0.050 Uiso 1 1 calc R . .
C20 C 0.56450(17) 0.6587(2) 0.26953(18) 0.0344(8) Uani 1 1 d . . .
H20A H 0.5992 0.6418 0.2499 0.041 Uiso 1 1 calc R . .
C21 C 0.72046(16) 0.6005(2) 0.36122(16) 0.0265(7) Uani 1 1 d . . .
C22 C 0.78191(17) 0.6219(2) 0.34956(17) 0.0329(8) Uani 1 1 d . . .
H22A H 0.7995 0.6879 0.3561 0.039 Uiso 1 1 calc R . .
C23 C 0.81799(19) 0.5487(3) 0.32856(19) 0.0448(9) Uani 1 1 d . . .
H23A H 0.8602 0.5644 0.3211 0.054 Uiso 1 1 calc R . .
C24 C 0.7925(2) 0.4527(3) 0.31846(19) 0.0474(10) Uani 1 1 d . . .
H24A H 0.8171 0.4026 0.3035 0.057 Uiso 1 1 calc R . .
C25 C 0.7319(2) 0.4288(3) 0.32992(19) 0.0450(10) Uani 1 1 d . . .
H25A H 0.7148 0.3626 0.3232 0.054 Uiso 1 1 calc R . .
C26 C 0.69553(19) 0.5028(2) 0.35160(17) 0.0371(8) Uani 1 1 d . . .
H26A H 0.6537 0.4866 0.3598 0.045 Uiso 1 1 calc R . .
C27 C 0.71644(15) 1.0796(2) 0.41217(15) 0.0228(7) Uani 1 1 d . . .
C28 C 0.65372(14) 1.0598(2) 0.42557(15) 0.0225(6) Uani 1 1 d . . .
H28A H 0.6336 0.9954 0.4153 0.027 Uiso 1 1 calc R . .
C29 C 0.62132(15) 1.1298(2) 0.45269(16) 0.0252(7) Uani 1 1 d . . .
H29A H 0.5805 1.1119 0.4622 0.030 Uiso 1 1 calc R . .
C30 C 0.64649(15) 1.2266(2) 0.46673(16) 0.0273(7) Uani 1 1 d . . .
C31 C 0.70678(16) 1.2490(2) 0.45182(16) 0.0279(7) Uani 1 1 d . . .
H31A H 0.7249 1.3147 0.4602 0.034 Uiso 1 1 calc R . .
C32 C 0.74103(16) 1.1795(2) 0.42544(17) 0.0261(7) Uani 1 1 d . . .
H32A H 0.7817 1.1985 0.4159 0.031 Uiso 1 1 calc R . .
C33 C 0.61065(18) 1.2972(2) 0.49720(17) 0.0327(8) Uani 1 1 d . . .
C34 C 0.6092(2) 1.4580(3) 0.5429(3) 0.0638(13) Uani 1 1 d . . .
H34A H 0.6358 1.5202 0.5512 0.096 Uiso 1 1 calc R . .
H34B H 0.6083 1.4322 0.5882 0.096 Uiso 1 1 calc R . .
H34C H 0.5614 1.4704 0.5109 0.096 Uiso 1 1 calc R . .
C35 C 0.81285(15) 1.0288(2) 0.37911(16) 0.0237(7) Uani 1 1 d . . .
H35A H 0.8429 1.0643 0.4228 0.028 Uiso 1 1 calc R . .
C36 C 0.80334(15) 1.0990(2) 0.31673(16) 0.0229(7) Uani 1 1 d . . .
C37 C 0.74070(16) 1.1095(2) 0.26055(17) 0.0314(8) Uani 1 1 d . . .
H37A H 0.7013 1.0717 0.2602 0.038 Uiso 1 1 calc R . .
C38 C 0.73463(18) 1.1744(2) 0.20487(18) 0.0352(8) Uani 1 1 d . . .
H38A H 0.6912 1.1801 0.1670 0.042 Uiso 1 1 calc R . .
C39 C 0.79100(18) 1.2312(2) 0.20374(17) 0.0321(8) Uani 1 1 d . . .
C40 C 0.85341(17) 1.2197(2) 0.25929(18) 0.0329(8) Uani 1 1 d . . .
H40A H 0.8930 1.2566 0.2592 0.040 Uiso 1 1 calc R . .
C41 C 0.85944(16) 1.1553(2) 0.31537(17) 0.0296(7) Uani 1 1 d . . .
H41A H 0.9028 1.1499 0.3533 0.036 Uiso 1 1 calc R . .
C42 C 0.7839(2) 1.3050(3) 0.14454(19) 0.0471(10) Uani 1 1 d . . .
H42A H 0.8288 1.3378 0.1528 0.071 Uiso 1 1 calc R . .
H42B H 0.7486 1.3549 0.1436 0.071 Uiso 1 1 calc R . .
H42C H 0.7696 1.2699 0.0989 0.071 Uiso 1 1 calc R . .
C43 C 0.85355(16) 0.9363(2) 0.37110(18) 0.0293(7) Uani 1 1 d . . .
C44 C 0.90710(17) 0.9000(3) 0.4291(2) 0.0395(9) Uani 1 1 d . . .
H44A H 0.9154 0.9288 0.4745 0.047 Uiso 1 1 calc R . .
C45 C 0.9489(2) 0.8224(3) 0.4223(2) 0.0481(10) Uani 1 1 d . . .
H45A H 0.9854 0.7988 0.4631 0.058 Uiso 1 1 calc R . .
C46 C 0.9380(2) 0.7786(3) 0.3565(2) 0.0460(10) Uani 1 1 d . . .
C47 C 0.88434(18) 0.8134(3) 0.2992(2) 0.0405(9) Uani 1 1 d . . .
H47A H 0.8752 0.7835 0.2540 0.049 Uiso 1 1 calc R . .
C48 C 0.84270(17) 0.8923(2) 0.30621(19) 0.0350(8) Uani 1 1 d . . .
H48A H 0.8063 0.9160 0.2654 0.042 Uiso 1 1 calc R . .
C49 C 0.9864(2) 0.6969(3) 0.3489(3) 0.0671(14) Uani 1 1 d . . .
H49A H 0.9711 0.6746 0.2994 0.101 Uiso 1 1 calc R . .
H49B H 0.9852 0.6409 0.3797 0.101 Uiso 1 1 calc R . .
H49C H 1.0341 0.7228 0.3628 0.101 Uiso 1 1 calc R . .
C50 C 0.60079(17) 0.9188(2) 0.25784(18) 0.0343(8) Uani 1 1 d . . .
H50A H 0.5902 0.9587 0.2918 0.041 Uiso 1 1 calc R . .
C51 C 0.55533(18) 0.9198(3) 0.18831(19) 0.0438(9) Uani 1 1 d . . .
H51A H 0.5142 0.9591 0.1753 0.053 Uiso 1 1 calc R . .
C52 C 0.57005(19) 0.8633(3) 0.13800(18) 0.0399(9) Uani 1 1 d . . .
H52A H 0.5390 0.8614 0.0902 0.048 Uiso 1 1 calc R . .
C53 C 0.63114(19) 0.8096(3) 0.15922(17) 0.0363(8) Uani 1 1 d . . .
H53A H 0.6439 0.7718 0.1257 0.044 Uiso 1 1 calc R . .
C54 C 0.67369(17) 0.8113(2) 0.22961(17) 0.0310(7) Uani 1 1 d . . .
H54A H 0.7154 0.7731 0.2434 0.037 Uiso 1 1 calc R . .
C55 C 0.9343(3) 0.5446(4) 0.6532(2) 0.0609(12) Uani 1 1 d . . .
C57 C 0.8293(3) 0.4534(3) 0.5849(3) 0.0754(14) Uani 1 1 d . . .
C59 C 0.9051(2) 0.5282(3) 0.5279(2) 0.0523(11) Uani 1 1 d . . .
C61 C 1.0133(3) 0.6235(5) 0.5956(4) 0.093(2) Uani 1 1 d . . .
C56 C 0.8770(6) 0.4949(6) 0.6498(4) 0.069(3) Uani 0.65 1 d P A 1
C58 C 0.8489(3) 0.4721(4) 0.5215(3) 0.0427(14) Uani 0.65 1 d P A 1
C60 C 0.9515(3) 0.5686(4) 0.5888(3) 0.0418(14) Uani 0.65 1 d P A 1
C56' C 0.9891(9) 0.5803(9) 0.6679(8) 0.079(5) Uani 0.35 1 d P A 2
C58' C 0.9597(13) 0.5807(13) 0.5391(16) 0.139(11) Uani 0.35 1 d P A 2
C60' C 0.8827(7) 0.5044(10) 0.6020(13) 0.090(7) Uani 0.35 1 d P A 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 N2 2.145(3) . ?
Rh1 N1 2.153(2) . ?
Rh1 P2 2.2055(9) . ?
Rh1 P1 2.2073(10) . ?
P1 C1 1.828(3) . ?
P1 C7 1.842(3) . ?
P1 C13 1.848(3) . ?
P2 C15 1.829(3) . ?
P2 C21 1.832(3) . ?
P2 C14 1.856(3) . ?
O1 C33 1.210(4) . ?
O2 C33 1.343(4) . ?
O2 C34 1.432(4) . ?
N1 C27 1.353(4) . ?
N1 C35 1.465(3) . ?
N2 C54 1.337(4) . ?
N2 C50 1.347(4) . ?
C1 C6 1.392(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.394(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.363(5) . ?
C5 C6 1.383(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.377(5) . ?
C10 C11 1.380(5) . ?
C11 C12 1.384(4) . ?
C13 C14 1.523(4) . ?
C15 C20 1.383(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.376(5) . ?
C17 C18 1.380(5) . ?
C18 C19 1.371(5) . ?
C19 C20 1.385(5) . ?
C21 C22 1.386(4) . ?
C21 C26 1.399(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.382(5) . ?
C24 C25 1.375(5) . ?
C25 C26 1.399(5) . ?
C27 C28 1.424(4) . ?
C27 C32 1.427(4) . ?
C28 C29 1.368(4) . ?
C29 C30 1.392(4) . ?
C30 C31 1.399(4) . ?
C30 C33 1.458(4) . ?
C31 C32 1.379(4) . ?
C35 C36 1.526(4) . ?
C35 C43 1.536(4) . ?
C36 C41 1.383(4) . ?
C36 C37 1.389(4) . ?
C37 C38 1.390(4) . ?
C38 C39 1.390(4) . ?
C39 C40 1.381(5) . ?
C39 C42 1.515(4) . ?
C40 C41 1.392(4) . ?
C43 C48 1.376(4) . ?
C43 C44 1.381(4) . ?
C44 C45 1.386(5) . ?
C45 C46 1.392(5) . ?
C46 C47 1.366(5) . ?
C46 C49 1.521(5) . ?
C47 C48 1.398(5) . ?
C50 C51 1.382(4) . ?
C51 C52 1.378(5) . ?
C52 C53 1.376(5) . ?
C53 C54 1.378(4) . ?
C55 C56' 1.158(17) . ?
C55 C56 1.330(11) . ?
C55 C60' 1.308(18) . ?
C55 C60 1.488(9) . ?
C57 C60' 1.232(15) . ?
C57 C56 1.441(11) . ?
C57 C58 1.482(8) . ?
C59 C58' 1.27(2) . ?
C59 C58 1.343(7) . ?
C59 C60 1.372(7) . ?
C59 C60' 1.73(3) . ?
C61 C58' 1.40(3) . ?
C61 C60 1.429(9) . ?
C61 C56' 1.785(19) . ?
