#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:10:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178495 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060626.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_4060626
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0507878
_journal_year                    2006
_chemical_formula_sum            'C56 H42 Cl2 F N4 O Rh'
_chemical_formula_weight         979.75
_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                 96.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.705(17)
_cell_length_b                   22.17(2)
_cell_length_c                   15.746(18)
_cell_measurement_temperature    293(2)
_cell_volume                     4750(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.370
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060626
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 0.54381(3) 0.64027(2) 0.19379(3) 0.03663(17) Uani 1 1 d . . .
O1 O 0.5672(4) 0.5176(2) 0.1676(4) 0.0785(16) Uani 1 1 d . . .
N1 N 0.6700(3) 0.6310(2) 0.1389(3) 0.0395(12) Uani 1 1 d . . .
N2 N 0.4754(3) 0.6747(2) 0.0815(3) 0.0373(11) Uani 1 1 d . . .
N3 N 0.6170(3) 0.6145(2) 0.3095(3) 0.0394(12) Uani 1 1 d . . .
N4 N 0.4221(3) 0.6592(2) 0.2520(3) 0.0378(12) Uani 1 1 d . . .
F1 F 0.1211(4) 0.5135(3) 0.0098(4) 0.140(2) Uani 1 1 d . . .
C1 C 0.7577(4) 0.6082(3) 0.1768(4) 0.0446(15) Uani 1 1 d . . .
C2 C 0.8257(4) 0.6043(3) 0.1143(4) 0.0504(17) Uani 1 1 d . . .
H2A H 0.8898 0.5899 0.1237 0.060 Uiso 1 1 calc R . .
C3 C 0.7799(4) 0.6253(3) 0.0396(4) 0.0495(17) Uani 1 1 d . . .
H3A H 0.8069 0.6283 -0.0117 0.059 Uiso 1 1 calc R . .
C4 C 0.6815(4) 0.6422(3) 0.0537(4) 0.0424(14) Uani 1 1 d . . .
C5 C 0.6092(4) 0.6645(3) -0.0089(4) 0.0395(14) Uani 1 1 d . . .
C6 C 0.5134(4) 0.6785(3) 0.0036(4) 0.0399(14) Uani 1 1 d . . .
C7 C 0.4381(5) 0.6982(3) -0.0622(4) 0.0489(16) Uani 1 1 d . . .
H7A H 0.4451 0.7044 -0.1196 0.059 Uiso 1 1 calc R . .
C8 C 0.3554(4) 0.7061(3) -0.0250(4) 0.0486(16) Uani 1 1 d . . .
H8A H 0.2946 0.7181 -0.0525 0.058 Uiso 1 1 calc R . .
C9 C 0.3778(4) 0.6926(3) 0.0655(4) 0.0393(14) Uani 1 1 d . . .
C10 C 0.3126(4) 0.6980(3) 0.1268(4) 0.0418(14) Uani 1 1 d . . .
C11 C 0.3344(4) 0.6827(3) 0.2136(4) 0.0425(15) Uani 1 1 d . . .
C12 C 0.2684(4) 0.6881(3) 0.2776(4) 0.0466(16) Uani 1 1 d . . .
H12A H 0.2048 0.7034 0.2690 0.056 Uiso 1 1 calc R . .
C13 C 0.3149(4) 0.6671(3) 0.3526(4) 0.0471(16) Uani 1 1 d . . .
H13A H 0.2885 0.6651 0.4042 0.056 Uiso 1 1 calc R . .
C14 C 0.4108(4) 0.6489(3) 0.3386(4) 0.0406(14) Uani 1 1 d . . .
C15 C 0.4835(4) 0.6264(3) 0.4011(4) 0.0424(15) Uani 1 1 d . . .
C16 C 0.5797(4) 0.6123(3) 0.3880(4) 0.0423(14) Uani 1 1 d . . .
C17 C 0.6560(4) 0.5932(3) 0.4538(4) 0.0490(16) Uani 1 1 d . . .
H17A H 0.6498 0.5884 0.5115 0.059 Uiso 1 1 calc R . .
C18 C 0.7379(4) 0.5837(3) 0.4161(4) 0.0473(16) Uani 1 1 d . . .
H18A H 0.7987 0.5714 0.4431 0.057 Uiso 1 1 calc R . .
C19 C 0.7139(4) 0.5961(3) 0.3258(4) 0.0413(15) Uani 1 1 d . . .
C20 C 0.7799(4) 0.5915(3) 0.2645(4) 0.0447(15) Uani 1 1 d . . .
C21 C 0.6393(4) 0.6742(3) -0.0986(4) 0.0412(15) Uani 1 1 d . . .
C22 C 0.6404(5) 0.6278(3) -0.1559(4) 0.0544(18) Uani 1 1 d . . .
H22A H 0.6198 0.5896 -0.1414 0.065 Uiso 1 1 calc R . .
C23 C 0.6720(5) 0.6373(3) -0.2355(5) 0.0639(19) Uani 1 1 d . . .
H23A H 0.6711 0.6051 -0.2735 0.077 Uiso 1 1 calc R . .
C24 C 0.7046(5) 0.6927(3) -0.2598(4) 0.0555(18) Uani 1 1 d . . .
C25 C 0.7023(5) 0.7386(3) -0.2023(4) 0.0584(19) Uani 1 1 d . . .
H25A H 0.7229 0.7768 -0.2168 0.070 Uiso 1 1 calc R . .
C26 C 0.6701(5) 0.7301(3) -0.1226(4) 0.0542(18) Uani 1 1 d . . .
H26A H 0.6693 0.7626 -0.0852 0.065 Uiso 1 1 calc R . .
C27 C 0.7433(6) 0.7026(4) -0.3458(4) 0.083(3) Uani 1 1 d . . .
H27A H 0.7637 0.7438 -0.3500 0.125 Uiso 1 1 calc R . .
H27B H 0.6923 0.6937 -0.3914 0.125 Uiso 1 1 calc R . .
H27C H 0.7983 0.6764 -0.3500 0.125 Uiso 1 1 calc R . .
C31 C 0.2116(4) 0.7231(3) 0.0955(4) 0.0458(16) Uani 1 1 d . . .
C32 C 0.1283(5) 0.6890(4) 0.0944(5) 0.067(2) Uani 1 1 d . . .
H32A H 0.1333 0.6496 0.1149 0.081 Uiso 1 1 calc R . .
C33 C 0.0361(5) 0.7118(4) 0.0632(5) 0.081(3) Uani 1 1 d . . .
H33A H -0.0191 0.6874 0.0630 0.098 Uiso 1 1 calc R . .
C34 C 0.0256(5) 0.7698(5) 0.0328(5) 0.077(3) Uani 1 1 d . . .
C35 C 0.1102(5) 0.8044(4) 0.0353(5) 0.075(2) Uani 1 1 d . . .
H35A H 0.1054 0.8437 0.0148 0.090 Uiso 1 1 calc R . .
C36 C 0.2016(5) 0.7820(3) 0.0674(4) 0.0590(19) Uani 1 1 d . . .
H36A H 0.2566 0.8068 0.0700 0.071 Uiso 1 1 calc R . .
C37 C -0.0745(6) 0.7958(5) -0.0038(6) 0.123(4) Uani 1 1 d . . .
H37A H -0.1246 0.7660 -0.0005 0.185 Uiso 1 1 calc R . .
H37B H -0.0727 0.8070 -0.0625 0.185 Uiso 1 1 calc R . .
H37C H -0.0888 0.8307 0.0286 0.185 Uiso 1 1 calc R . .
C41 C 0.4570(4) 0.6205(3) 0.4922(4) 0.0420(15) Uani 1 1 d . . .
C42 C 0.4800(4) 0.6652(3) 0.5517(4) 0.0476(16) Uani 1 1 d . . .
H42A H 0.5154 0.6987 0.5374 0.057 Uiso 1 1 calc R . .
C43 C 0.4503(5) 0.6607(3) 0.6345(4) 0.0516(17) Uani 1 1 d . . .
H43A H 0.4661 0.6916 0.6738 0.062 Uiso 1 1 calc R . .
C44 C 0.3985(5) 0.6113(3) 0.6582(4) 0.0503(16) Uani 1 1 d . . .
C45 C 0.3793(6) 0.5669(3) 0.5985(5) 0.068(2) Uani 1 1 d . . .
H45A H 0.3458 0.5327 0.6131 0.082 Uiso 1 1 calc R . .
C46 C 0.4077(6) 0.5705(3) 0.5161(4) 0.068(2) Uani 1 1 d . . .
H46A H 0.3932 0.5390 0.4775 0.082 Uiso 1 1 calc R . .
C47 C 0.3609(6) 0.6085(4) 0.7440(4) 0.073(2) Uani 1 1 d . . .
H47A H 0.3270 0.5710 0.7491 0.109 Uiso 1 1 calc R . .
H47B H 0.3164 0.6414 0.7491 0.109 Uiso 1 1 calc R . .
H47C H 0.4151 0.6112 0.7885 0.109 Uiso 1 1 calc R . .
C51 C 0.8809(4) 0.5676(3) 0.2940(4) 0.0510(17) Uani 1 1 d . . .
C52 C 0.9632(5) 0.6045(4) 0.2961(5) 0.066(2) Uani 1 1 d . . .
H52A H 0.9561 0.6445 0.2789 0.079 Uiso 1 1 calc R . .
C53 C 1.0555(5) 0.5819(5) 0.3238(5) 0.084(3) Uani 1 1 d . . .
H53A H 1.1095 0.6074 0.3247 0.101 Uiso 1 1 calc R . .
C54 C 1.0701(5) 0.5238(5) 0.3497(5) 0.085(3) Uani 1 1 d . . .
C55 C 0.9892(6) 0.4870(5) 0.3476(6) 0.104(3) Uani 1 1 d . . .
H55 H 0.9970 0.4470 0.3648 0.124 Uiso 1 1 calc R . .
C56 C 0.8938(5) 0.5095(4) 0.3195(6) 0.080(2) Uani 1 1 d . . .
H56A H 0.8397 0.4841 0.3187 0.096 Uiso 1 1 calc R . .
C57 C 1.1736(6) 0.4993(6) 0.3802(7) 0.151(6) Uani 1 1 d . . .
H57A H 1.2211 0.5308 0.3770 0.227 Uiso 1 1 calc R . .
H57B H 1.1882 0.4663 0.3443 0.227 Uiso 1 1 calc R . .
H57C H 1.1761 0.4856 0.4382 0.227 Uiso 1 1 calc R . .
C61 C 0.5062(5) 0.5566(3) 0.1614(4) 0.0466(16) Uani 1 1 d . . .
C62 C 0.4022(5) 0.5461(3) 0.1223(5) 0.0530(17) Uani 1 1 d . . .
C63 C 0.3270(5) 0.5398(3) 0.1727(5) 0.0608(19) Uani 1 1 d . . .
H63A H 0.3400 0.5440 0.2318 0.073 Uiso 1 1 calc R . .
C64 C 0.2321(6) 0.5273(4) 0.1355(7) 0.083(3) Uani 1 1 d . . .
H64A H 0.1815 0.5221 0.1692 0.099 Uiso 1 1 calc R . .
C65 C 0.2145(6) 0.5229(4) 0.0487(8) 0.089(3) Uani 1 1 d . . .
C66 C 0.2857(7) 0.5302(4) -0.0036(6) 0.087(3) Uani 1 1 d . . .
H66A H 0.2705 0.5278 -0.0627 0.104 Uiso 1 1 calc R . .
C67 C 0.3806(5) 0.5411(3) 0.0323(5) 0.065(2) Uani 1 1 d . . .
H67A H 0.4305 0.5452 -0.0025 0.078 Uiso 1 1 calc R . .
C71 C 0.0625(13) 0.8752(9) 0.3518(10) 0.216(8) Uani 1 1 d . . .
H71A H 0.0894 0.8638 0.4094 0.260 Uiso 1 1 calc R . .
H71B H 0.0912 0.9132 0.3367 0.260 Uiso 1 1 calc R . .
Cl1 Cl -0.0626(5) 0.8782(4) 0.3404(4) 0.321(4) Uani 1 1 d . . .
Cl2 Cl 0.0785(8) 0.8190(5) 0.2783(6) 0.431(7) Uani 1 1 d . . .
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 C61 1.976(7) . ?
Rh1 N1 2.035(5) . ?
Rh1 N4 2.042(5) . ?
Rh1 N2 2.047(5) . ?
Rh1 N3 2.052(5) . ?
O1 C61 1.199(7) . ?
N1 C1 1.373(7) . ?
N1 C4 1.393(7) . ?
N2 C9 1.389(7) . ?
N2 C6 1.391(7) . ?
N3 C19 1.383(7) . ?
N3 C16 1.395(7) . ?
N4 C11 1.380(7) . ?
N4 C14 1.410(7) . ?
F1 C65 1.367(9) . ?
C1 C20 1.426(8) . ?
C1 C2 1.438(8) . ?
C2 C3 1.346(8) . ?
C3 C4 1.443(8) . ?
C4 C5 1.401(8) . ?
C5 C6 1.386(8) . ?
C5 C21 1.534(8) . ?
C6 C7 1.441(8) . ?
C7 C8 1.349(8) . ?
C8 C9 1.452(8) . ?
C9 C10 1.398(8) . ?
C10 C11 1.405(8) . ?
C10 C31 1.518(8) . ?
C11 C12 1.438(8) . ?
C12 C13 1.355(8) . ?
C13 C14 1.417(8) . ?
C14 C15 1.405(8) . ?
C15 C16 1.395(8) . ?
C15 C41 1.527(8) . ?
C16 C17 1.443(8) . ?
C17 C18 1.349(8) . ?
C18 C19 1.445(8) . ?
C19 C20 1.404(8) . ?
C20 C51 1.502(8) . ?
C21 C22 1.370(8) . ?
C21 C26 1.376(9) . ?
C22 C23 1.390(9) . ?
C23 C24 1.377(10) . ?
C24 C25 1.366(9) . ?
C24 C27 1.528(8) . ?
C25 C26 1.391(8) . ?
C31 C32 1.369(9) . ?
C31 C36 1.379(9) . ?
C32 C33 1.394(10) . ?
C33 C34 1.375(11) . ?
C34 C35 1.386(11) . ?
C34 C37 1.535(10) . ?
C35 C36 1.386(9) . ?
C41 C42 1.373(8) . ?
C41 C46 1.375(9) . ?
C42 C43 1.417(8) . ?
C43 C44 1.381(9) . ?
C44 C45 1.366(9) . ?
C44 C47 1.504(9) . ?
C45 C46 1.401(9) . ?
C51 C56 1.356(10) . ?
C51 C52 1.391(9) . ?
C52 C53 1.381(10) . ?
C53 C54 1.360(12) . ?
C54 C55 1.373(12) . ?
C54 C57 1.541(10) . ?
C55 C56 1.419(11) . ?
C61 C62 1.501(9) . ?
C62 C63 1.381(9) . ?
C62 C67 1.417(10) . ?
C63 C64 1.388(11) . ?
C64 C65 1.364(12) . ?
C65 C66 1.360(12) . ?
C66 C67 1.375(10) . ?
C71 Cl1 1.704(17) . ?
C71 Cl2 1.732(18) . ?
